lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [O-][n+]1cccc(CCOC2CCCc3ccccc32)c1
InChIKey: RFRLUFTULUUZFU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 269.34, ALogP 2.96, HBA 2, HBD 0, PSA 36.17, QED 0.63
Compound (SMILES): Cn1cnc(-c2nc(-c3cccnc3)no2)n1
InChIKey: KRKFWOIXXGCGHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 228.22, ALogP 0.93, HBA 7, HBD 0, PSA 82.52, QED 0.65
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3ccc(CNCCO)cc3)[nH]c12
InChIKey: MDCDXCBDSVEJAA-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of N-terminal His-tagged human recombinant VISTA (1 to 161 residues) transfected in human Expi293 cells incubated for 60 mins by ELISA analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.46, ALogP 4.29, HBA 3, HBD 3, PSA 60.94, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1
InChIKey: KRZFIWWERWBCRP-XMMPIXPASA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4-3 monomeric capsid protein by SPR analysis
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 410.52, ALogP 5.11, HBA 2, HBD 1, PSA 53.17, QED 0.43
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl
InChIKey: MYXFQLNUJULDRL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 584.16, ALogP 6.56, HBA 6, HBD 3, PSA 113.69, QED 0.22
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)cc2C)[C@H]1NC(C)=O
InChIKey: IVLRAHPECPEXTN-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.61, ALogP 4.51, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): COC(C)(C)[C@@H]1C[C@H]1C(=O)Nc1cc2cc(C3CCN([C@]4(C)COC[C@@H]4O)CC3)c(Cl)cc2cn1
InChIKey: BWNSVPQWVGAVHA-HQXRWGSWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) using LRRKtide peptide as substrate assessed as inhibition of substrate phosphorylation preincubated with compound for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 502.06, ALogP 4.22, HBA 6, HBD 2, PSA 83.92, QED 0.62
Compound (SMILES): Cc1cc(C)n(CCSSCCn2nc(C)cc2C)n1
InChIKey: HQCURCJIEGMYHD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.49, ALogP 3.39, HBA 6, HBD 0, PSA 35.64, QED 0.58
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)c2scc(SC)c2n1
InChIKey: AIOGBSQJBQUREC-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 426.57, ALogP 4.02, HBA 9, HBD 1, PSA 68.1, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: YSDGIQNZYZABON-AEDRVDDDSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1844.13
Compound (SMILES): O=C1Nc2ccc(NCc3c(F)cccc3F)cc2/C1=C/c1ccc[nH]1
InChIKey: SYURNQNXGMEZCR-GDNBJRDFSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 351.36, ALogP 4.4, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): Cc1cncc(C)c1-c1cccc(COc2ccc([S+]([O-])CC(=O)O)cc2)c1
InChIKey: SSSIELHGHGJOEI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 395.48, ALogP 4.14, HBA 4, HBD 1, PSA 82.48, QED 0.61
Compound (SMILES): CN1CCOc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIKey: RSIWUODOHJGCRM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 463.59, ALogP 5.07, HBA 6, HBD 1, PSA 66.11, QED 0.46
Compound (SMILES): O=C(CCl)N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: YGNXSJPOWXWYHU-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 298.77, ALogP 3.6, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccoc3)c2c1)c1cnc2cnccc2c1
InChIKey: ONERDDXSJZDORS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 355.36, ALogP 4.02, HBA 5, HBD 2, PSA 96.7, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cccc(N)c2)c2ccc(C(=O)O)nc12
InChIKey: OOCACROBJBSFKD-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 357.39, ALogP 2.55, HBA 5, HBD 3, PSA 122.38, QED 0.62
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cc(C4CCCC4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: XHXOCJXYZXLDRI-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.54, ALogP 0.5, HBA 9, HBD 4, PSA 138.76, QED 0.53
Compound (SMILES): COc1cccc(/N=C(\N)N2CCN(c3cnc(-c4cccc(Cl)c4Cl)c(N)n3)CC2)c1
InChIKey: KMWOVIIWRWSYKF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 472.38, ALogP 3.81, HBA 6, HBD 2, PSA 105.89, QED 0.44
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)Nc1nc2ccc(C(=O)O)cc2s1
InChIKey: MLYXMALTIGQLLF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as residual activity using acetoacetyl-CoA as substrate by SAAC method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 363.78, ALogP 4, HBA 5, HBD 4, PSA 111.55, QED 0.53
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(Cl)c(Cl)c1)CSC2)c1cccc2ccccc12
InChIKey: VCDIKRDMUQORRR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.36, ALogP 6.33, HBA 4, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(CN3CCC[C@H]3C(N)=O)cc2C1=O
InChIKey: OETKQMUUTPXKOG-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 2765 nM (pChEMBL 5.559999942779541)
Descriptors: MW 439.52, ALogP 3.91, HBA 4, HBD 1, PSA 83.71, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
InChIKey: JMGLSLKSJBOABR-JQFCIGGWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.49, ALogP -0.13, HBA 6, HBD 5, PSA 153.7, QED 0.3
Compound (SMILES): NC(=O)Cn1c(=O)n(C2CCN(C(=O)c3cnn(CC4CCCCC4)c3)CC2)c2ccccc21
InChIKey: JAROAQKWPXTCIJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 464.57, ALogP 2.54, HBA 7, HBD 1, PSA 108.15, QED 0.6
Compound (SMILES): Cc1cc(Nc2ncc(C)c(-c3cnn(CCC#N)c3)n2)sn1
InChIKey: LHEVQARANJPCFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 325.4, ALogP 3.07, HBA 8, HBD 1, PSA 92.31, QED 0.77
Compound (SMILES): O=C(OCc1cn2cc(Br)ccc2n1)c1cc(-c2ccco2)[nH]n1
InChIKey: DNKPYZWXJLENHX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 387.19, ALogP 3.44, HBA 6, HBD 1, PSA 85.42, QED 0.54
Compound (SMILES): O=c1ccc2ccc(COC(Cn3ccnc3)c3ccc(Cl)cc3Cl)cc2o1
InChIKey: VKWSRUWNMWEHHA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 415.28, ALogP 5.25, HBA 5, HBD 0, PSA 57.26, QED 0.4
Compound (SMILES): O=C(CCCc1ccc(-c2cccnc2)s1)Nc1ccc(O)cc1
InChIKey: LXSRCZCQWGUWFM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 338.43, ALogP 4.48, HBA 4, HBD 2, PSA 62.22, QED 0.65
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3n2)c(=O)cc1N1CC2CC2C1
InChIKey: DBLJJMWHPXJNQO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.44, ALogP 0.9, HBA 9, HBD 1, PSA 110.31, QED 0.68
Compound (SMILES): Cc1cnn(-c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)c1
InChIKey: BGNKKPFXZFEZKK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 363.38, ALogP 1.48, HBA 6, HBD 1, PSA 111.18, QED 0.71
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H](CO)CC2)s1
InChIKey: LZSIXMCNPWJWFC-JOCQHMNTSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 507.98, ALogP 4.29, HBA 9, HBD 2, PSA 119.35, QED 0.45
Compound (SMILES): C[C@@H](Oc1ccc(C2c3c(-c4cccc5[nH]c(=O)oc45)n[nH]c3C(=O)N2CC(C)(F)F)cc1)c1ccccc1
InChIKey: HHZNFESRIQRNRK-ZRTDVJLTSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 530.53, ALogP 5.85, HBA 5, HBD 2, PSA 104.22, QED 0.27
Compound (SMILES): Cn1ncc2c(NC3(C)CCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: HATDTYJOSPDZLI-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 351.46, ALogP 2.83, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2cc(=O)c3cc(O)ccc3o2)cc1
InChIKey: XFMJFSOEZAIOST-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 295.29, ALogP 3.06, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CC1CC(CNCc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)C1
InChIKey: ARGAGAKMGBSAOJ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 17.98 nM (pChEMBL 7.75)
Descriptors: MW 430.51, ALogP 2.41, HBA 7, HBD 2, PSA 92.8, QED 0.47
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCNC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: MXVFNDCIJZQIJB-FGCOXFRFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 488.65, ALogP 1.61, HBA 6, HBD 4, PSA 124.76, QED 0.36
Compound (SMILES): CC(C)(CO)C(=O)n1nc(C2CCNCC2)c(F)c1NCc1ccc(Cl)s1
InChIKey: DJVJRNGBPQDBJO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.93, ALogP 3.47, HBA 7, HBD 3, PSA 79.18, QED 0.67
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC1C(=O)NC(CO)CO
InChIKey: MOTYYUBOERPDLS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 553.06, ALogP 3.89, HBA 7, HBD 3, PSA 100.49, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H]1O
InChIKey: DUBRZTPIZZHOLG-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged recombinant SARS-CoV-2 nsp14 RNA cap N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins by filter binding assay based liquid scintillation counter analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 511.54, ALogP -0.35, HBA 13, HBD 4, PSA 208.62, QED 0.16
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CC6CCC(C5)O6)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: ZXOPHZQDWCEBMO-LGHDPPOTSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 544.99, ALogP 4.31, HBA 9, HBD 2, PSA 93.54, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Cn3cnc4cccc(NC(=O)c5cc(Cl)c(O)c(Cl)c5)c4c3=O)cc2)CC1
InChIKey: ZBJJVIAMUCEUMP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 538.44, ALogP 4.46, HBA 7, HBD 2, PSA 90.7, QED 0.39
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)c(C)c1
InChIKey: RILDWXOQLWEXDG-IUXPMGMMSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.46, ALogP 3.53, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(Br)c2)o1
InChIKey: QQYUEOCJTFRHGG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 621.5, ALogP 4.84, HBA 10, HBD 3, PSA 155.12, QED 0.18
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccoc3)c2c1)c1nc2cnccc2s1
InChIKey: ZHXDEXPBXSWIIX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 361.39, ALogP 4.08, HBA 6, HBD 2, PSA 96.7, QED 0.5
Compound (SMILES): Cc1ccc(CNCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIKey: RSZSASBQWOBBQB-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 502.25, ALogP 5.78, HBA 3, HBD 2, PSA 37.19, QED 0.35
Compound (SMILES): CCC(=O)N(CC(C)N1CCN(c2ccc(C)cc2)CC1)c1ccccn1
InChIKey: IKGDDRYLMZDEGT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.51, ALogP 3.34, HBA 4, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1CCN(c2ccccc2)C(=O)C1
InChIKey: HUQDBDMQKROGGR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 472.48, ALogP 2.37, HBA 5, HBD 1, PSA 95.48, QED 0.49
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1
InChIKey: UBHRMCNTIWNKMH-SIKLNZKXSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 593.59, ALogP 4.9, HBA 5, HBD 4, PSA 136.04, QED 0.29
Compound (SMILES): Clc1cncnc1
InChIKey: ZLNPDTOTEVIMMY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 114.53, ALogP 1.13, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): O=C(CCNC(=O)C(Cl)Cl)Nc1ccccc1[As]1SCCCS1
InChIKey: JPDVKEWVPCCOHP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 455.26
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)OCCN(S(=O)(=O)CCCO)C3)cc1C#N
InChIKey: QESDWIMLFYOTSF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 460.55, ALogP 2.83, HBA 7, HBD 1, PSA 109.09, QED 0.61
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)nn2C)s1
InChIKey: BBORWZIHPXGCKX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.4, ALogP 2.21, HBA 8, HBD 1, PSA 94.82, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCC(Nc4nccc(Oc5cccc(Br)c5)n4)CC3)cc2c1
InChIKey: VCYMBAOSKVNHRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 585.48, ALogP 4.6, HBA 7, HBD 3, PSA 129.31, QED 0.29
Compound (SMILES): CCOc1ncc2cc(-c3ccc4nc5n(c4c3)CCN(CC3COC3)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: PPYGKCYFQQLPRI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 574.59, ALogP 4.26, HBA 10, HBD 0, PSA 96.53, QED 0.27
Compound (SMILES): C[C@H]1CCCN1Cc1cc2nnc(NC(=O)c3ccc(-c4cnccn4)cc3F)cc2[nH]1
InChIKey: OZJCHEBHHXDKKK-AWEZNQCLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.48, ALogP 3.79, HBA 6, HBD 2, PSA 99.69, QED 0.5
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cccc(C(F)(F)F)c3)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: XWEAYWNCMHHORO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.27, ALogP 5.12, HBA 6, HBD 2, PSA 97.11, QED 0.37
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2ccc3ncc(N(C)C(=O)NC(C)C)nc3c2)cn1
InChIKey: YZOXQCOGFDCPEW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.59, ALogP 4.36, HBA 6, HBD 1, PSA 83.48, QED 0.46
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4cccc(Cl)c4)n3)cc21
InChIKey: VNPZMTOOFHGCMD-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 491.94, ALogP 4.05, HBA 9, HBD 4, PSA 138.09, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O)c1ccccc1
InChIKey: DVFPZHIGALOAEH-QGZVFWFLSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 556.09, ALogP 4.11, HBA 7, HBD 6, PSA 140.3, QED 0.13
Compound (SMILES): O=C(N[C@@H]1CN(C(=O)Cc2ccccc2)CC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIKey: RNOXEYRUMFSGSL-YADARESESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 627.51, ALogP 5.4, HBA 6, HBD 1, PSA 76.46, QED 0.32
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(C)c(Cl)c1
InChIKey: JUOCANSAUHUIHJ-WVSUBDOOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.98, ALogP 1.16, HBA 10, HBD 3, PSA 142.7, QED 0.44
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc(OC(F)F)cc1)C2(C)C
InChIKey: USJQLFGQLDPMGK-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 533.58, ALogP 5.34, HBA 6, HBD 1, PSA 83.58, QED 0.37
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: WDVRKVPNGSFWTB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 477.58, ALogP 3.95, HBA 5, HBD 2, PSA 66.73, QED 0.3
Compound (SMILES): CN(C)CCCNc1nc(NCCc2ccccc2)c2cc(-c3ccccc3)ccc2n1
InChIKey: UJMCTWBKQPRWTJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM58 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG06
Assay: Displacement of Ac-DKSDLKAELERKK-C(BODIPY-FL-M)-RLAQIREEKKRKEE-NH2 peptide probe from TRIM58 (279 to 466 residue) (unknown origin) preincubated for 30 mins followed by probe addition by fluorescence polarization method
Measurement: EC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.58, ALogP 5.32, HBA 5, HBD 2, PSA 53.08, QED 0.34
Compound (SMILES): COc1ccccc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: ZGBKFTCNMNOIPZ-STQMWFEESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 323.4, ALogP 2.7, HBA 6, HBD 2, PSA 77.47, QED 0.77
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CC3CC4(C3)CN(c3ccc5c(c3)C(=O)N(C3CCC(=O)NC3=O)C5=O)C4)CC2)n[nH]1
InChIKey: FQOXTRGFZCSERA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 832.87, ALogP 4.36, HBA 13, HBD 4, PSA 203.44, QED 0.15
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ncccc3Cl)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: ABOUVQCQUSZOAA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.71, ALogP 4.15, HBA 7, HBD 2, PSA 110, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccc(F)cc3n2C1c1cocn1
InChIKey: YCGIKTYIENDDPC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 342.33, ALogP 3.02, HBA 7, HBD 1, PSA 82.18, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)cc2)c(C(=O)N2CCC(N)CC2)cn3Cc2cccc(C#N)c2)cc1
InChIKey: KXVYWYNZPSIPHU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 549.68, ALogP 6.64, HBA 5, HBD 1, PSA 98.84, QED 0.27
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccc(Br)cc4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: OYUFHCIUBHSKQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 352.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 636.94, ALogP 6.23, HBA 9, HBD 4, PSA 134.67, QED 0.16
Compound (SMILES): Cc1cccc(C(CCCc2c[nH]cn2)c2cccc(C)c2)c1
InChIKey: CMHXTASEXGIWSA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 27989.81 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.44, ALogP 5.18, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): [2H]C([2H])([2H])c1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DNVXATUJJDPFDM-GUBGJCPWSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT bromodomain (unknown origin) by alpha screen assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 0, PSA 69.37, QED 0.49
Compound (SMILES): O=C(CCN1CCC(c2ccc(F)c(O)c2)C1)c1ccc2c(c1)OCCO2
InChIKey: MTJNEWYEQVQMPY-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.41, ALogP 3.36, HBA 5, HBD 1, PSA 59, QED 0.82
Compound (SMILES): COc1cc(-c2ccc(-c3noc(-c4ccc5[nH]ncc5c4)n3)cc2)cc(OC)c1OC
InChIKey: QORUCBUZOQSWEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.45, ALogP 4.97, HBA 7, HBD 1, PSA 95.29, QED 0.41
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: HRNKXLATVXBONQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human FLT3 (564 to end residues) expressed in Sf21 cells using biotinylated-Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.42, ALogP 2.57, HBA 7, HBD 1, PSA 98.58, QED 0.62
Compound (SMILES): O=C1COc2ccc(N3CC(CCCNC4Cc5cccc(Cl)c5C4)OC3=O)nc2N1
InChIKey: OWWBGDQUBCMYNV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.9, ALogP 2.93, HBA 6, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): OC[C@@H]1C[C@H]1c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: GQHICRTXIJFNDS-XJKSGUPXSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at full length human RXR alpha expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.34, ALogP 6.14, HBA 3, HBD 1, PSA 46.26, QED 0.51
Compound (SMILES): COc1cc(-c2cn(Cc3cn4cc(CNCC56CC(C5)C6)ccc4n3)nn2)c2cncn2c1
InChIKey: XYHNMVCKQISMBP-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 454.54, ALogP 3.19, HBA 9, HBD 1, PSA 86.57, QED 0.39
Compound (SMILES): NCCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: MEGNCLBXJMSXAB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.53, ALogP 1.89, HBA 5, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): N#Cc1ccc(COc2cccc(N3C=NN(Cc4nc5cc(F)c(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: NYKKTGSSSFMKLR-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.427 nM (pChEMBL 9.369999885559082)
Descriptors: MW 573.56, ALogP 3.91, HBA 10, HBD 1, PSA 129.1, QED 0.32
Compound (SMILES): O=C1N/C(=N\c2c(F)cccc2F)S/C1=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: HLAAXETVYJLJDI-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.79, ALogP 3.83, HBA 4, HBD 2, PSA 70.56, QED 0.73
Compound (SMILES): Cc1c(C(=O)c2ccc(O)cc2O)oc2c(O)cccc12
InChIKey: PMYCATMCPYRMPW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.27, ALogP 3.09, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=C1CN(Cc2ccccc2)C(=O)C(Cc2cccc(O)c2I)N1
InChIKey: AKPYHERVTMOJST-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.25, ALogP 2.07, HBA 3, HBD 2, PSA 69.64, QED 0.72
Compound (SMILES): O=C(Cn1ccc(-c2cc(Cl)ccc2Cl)cc1=O)Nc1ccc(-c2nnn[nH]2)cc1
InChIKey: MRWHQDXJIIPJHL-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 441.28, ALogP 3.64, HBA 6, HBD 2, PSA 105.56, QED 0.49
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(Cl)cc2)s1)NO
InChIKey: OYYRRTVDCDBRLF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 215.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 381.89, ALogP 3.65, HBA 5, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2)CC1
InChIKey: FGCLOZLGGDIWOU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.62, ALogP 2.92, HBA 5, HBD 2, PSA 81.75, QED 0.71
Compound (SMILES): O=C(O)c1ccc(OCc2cccc(F)c2)cc1
InChIKey: GSTZODCOPHCYCV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 246.24, ALogP 3.1, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(CCCCCCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1)NO
InChIKey: CWUMYDYQSNEPDL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 460.58, ALogP 4.01, HBA 7, HBD 3, PSA 103.27, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1
InChIKey: KSLQRGCOWPEFMZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual KI-hSTING-R232 cells assessed as cGAMP-induced IRF luciferase expression incubated for 2 hrs by QUANTI-Luc reagent based luciferase reporter assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 265.32, ALogP 4.12, HBA 1, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)C3CC(N)CCO3)CCN42)c1C(F)(F)F
InChIKey: GPGWNKNMECSWAB-DBAFAGGRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 691.15, ALogP 3.64, HBA 11, HBD 2, PSA 145.19, QED 0.4
Compound (SMILES): CC1(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N3CCCC3=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)CC1
InChIKey: VENITOQSWPGNMQ-CHQNGUEUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 629.8, ALogP 3.33, HBA 6, HBD 3, PSA 120.08, QED 0.43
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCc1cn([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)nn1
InChIKey: APRISMBLHDEWEV-UNXBZVTQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 98.9 nM (pChEMBL 7)
Descriptors: MW 547.61, ALogP 2.14, HBA 11, HBD 4, PSA 144.01, QED 0.23
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3ccc(Cl)cc32)[C@@H](c2cccc(Cl)c2Cl)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: RHJXGCAFKFZCLB-HNZCNSHZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 645.03, ALogP 7.95, HBA 5, HBD 3, PSA 90.9, QED 0.24
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: HJQKCDFJRAWGOJ-BNQLQADTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 649.65, ALogP 6.41, HBA 3, HBD 2, PSA 112.51, QED 0.25
Compound (SMILES): CCCOc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: GTENFGVCNOXMBF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 419.89, ALogP 4.01, HBA 8, HBD 1, PSA 99.12, QED 0.58
Compound (SMILES): Cc1cccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: KNMNZDRDINMSIK-MWFZDGHISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 476.59, ALogP 3.35, HBA 7, HBD 4, PSA 90.15, QED 0.44
Compound (SMILES): CCCCNC(=O)c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1
InChIKey: MJSANOHSQZCHGM-FXAWDEMLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 202.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 358.43, ALogP 4.14, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C1CCCCC1)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: ADAAOWJCZJSQAB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 506.58, ALogP 3.13, HBA 5, HBD 1, PSA 95.48, QED 0.58