lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc2c(cc1F)=[N+]([O-])C(C)(C)[N+]=2[O-]
InChIKey: LBLGFMBEXUYIED-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.23, ALogP -0.05, HBA 3, HBD 0, PSA 61.37, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1.Cl.Cl
InChIKey: KQEWPDBXJQJWBO-OXUGRUJKSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4333 nM (pChEMBL 5.360000133514404)
Descriptors: MW 497.68, ALogP 5.91, HBA 4, HBD 2, PSA 55.81, QED 0.36
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(N3CCNCC3)cc1c2=O
InChIKey: RPUURHIUQGSCQG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.35, ALogP 1.48, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): CCOc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OCC)c1O
InChIKey: GEESGRNHYLBYGX-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.51, ALogP 5.98, HBA 5, HBD 2, PSA 67.37, QED 0.4
Compound (SMILES): C=CCCSC[C@H](N)C(=O)OC
InChIKey: JPPARKIXSNOQGK-ZETCQYMHSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 45540 nM (pChEMBL 4.340000152587891)
Descriptors: MW 189.28, ALogP 0.8, HBA 4, HBD 1, PSA 52.32, QED 0.38
Compound (SMILES): CC(=O)Nc1nc(-c2cccc(Cl)c2)cs1
InChIKey: KZZSOJLRLIMWLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.73, ALogP 3.42, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(F)cc3)cccc21
InChIKey: LAEDFNJGIBFTSA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 311.43, ALogP 4.33, HBA 2, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): O=C1NC(=O)c2cc(-c3ccccc3)sc2C1=O
InChIKey: IMDNSVLQVQIAKK-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of recombinant human His-6-tagged PTP4A3 expressed in Escherichia coli assessed as reduction in hydrolysis using DIFMUP as substrate incubated for 30 mins in presence of DTT by Fluorescence based method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 257.27, ALogP 1.87, HBA 4, HBD 1, PSA 63.24, QED 0.63
Compound (SMILES): C=C(Cl)C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CSCC3)c(OC)cc1N(C)CCN(C)C
InChIKey: AXYNJHAQLAXXET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 606.2, ALogP 5.87, HBA 9, HBD 2, PSA 87.55, QED 0.22
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cn2)CC(C)(C)N1
InChIKey: UIPOHQLXLDULLA-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured after 48 hrs
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 383.29, ALogP 2.21, HBA 4, HBD 3, PSA 83.12, QED 0.68
Compound (SMILES): CC(c1cn(C)cn1)n1c(NC2(C)CC2)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O
InChIKey: KFEFAUXTDOPDKJ-KWCCSABGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 457.54, ALogP 3.5, HBA 7, HBD 3, PSA 109.63, QED 0.42
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(O)CCNC[C@H]3O)nc12
InChIKey: OVDMCYNLHNMECD-XMSQKQJNSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MAT1 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 410.52, ALogP 1.96, HBA 8, HBD 5, PSA 106.74, QED 0.41
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(N)(=O)=O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: VVLBKQBEHORLKD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 494.57, ALogP 3.34, HBA 6, HBD 3, PSA 136.28, QED 0.38
Compound (SMILES): CC(C)C(=O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: QMCLOHXDDPMAMI-PTMIQZKSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 472.71, ALogP 5.89, HBA 4, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIKey: DDPKNKQENKAOOH-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 438.91, ALogP 6.62, HBA 5, HBD 1, PSA 80.48, QED 0.38
Compound (SMILES): N#Cc1ccc2cc3c(=O)n(-c4ccc(Cl)cc4)c(=O)nc-3n(-c3ccccc3)c2c1
InChIKey: KPPGPXBCWVOJFR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.85, ALogP 4.17, HBA 6, HBD 0, PSA 80.68, QED 0.4
Compound (SMILES): CCCOc1cccc([C@@H](CCN2CCCCC2)NC(=O)c2ccc(-c3ccnc(F)c3)cc2)c1
InChIKey: YZUDADMCWXDLSN-HHHXNRCGSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 475.61, ALogP 6.02, HBA 4, HBD 1, PSA 54.46, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cncc(Cl)c1O)c1ccc(OC(F)(F)F)c(Cl)c1
InChIKey: VQXXUMPJOLUEOK-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.17, ALogP 3.79, HBA 5, HBD 2, PSA 88.52, QED 0.81
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)NCCc1ccccc1
InChIKey: POAMURKZWBFHRA-PHDGFQFKSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 740.21, ALogP 3.98, HBA 6, HBD 7, PSA 206.79, QED 0.07
Compound (SMILES): CCOc1c(/C=C2/SC(=O)NC2=O)cccc1OC
InChIKey: UHSSIFSJTLJJOD-JXMROGBWSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 16830 nM (pChEMBL 4.769999980926514)
Descriptors: MW 279.32, ALogP 2.42, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Cc1noc(C)c1Cn1cc(N2C(=O)C(=O)N(Cc3ccccc3)C2=O)cn1
InChIKey: AHTLZRURDSTFOP-UHFFFAOYSA-N
Target: Taste receptor type 2 member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW2
Assay: Antagonist activity at recombinant human TAS2R8 stably expressed in cells co-expressing Galpha16gust44 assessed as inhibition of andrographolide-induced intracellular calcium level measured for 100 secs by fluo-4 dye based FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.38, ALogP 2.03, HBA 7, HBD 0, PSA 101.54, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WNWLMMMHXDFXKP-MKFDRYHQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.08913 nM (pChEMBL 10.050000190734863)
Descriptors: MW 1837.12
Compound (SMILES): COc1ccc(C2c3ccsc3CCN2C(=S)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: LMRGYZVUBRTRHS-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 440.59, ALogP 5.12, HBA 5, HBD 1, PSA 42.96, QED 0.56
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCn3cc(CNc4c5c(nc6cc(Cl)ccc46)CCCC5)nn3)ccc12
InChIKey: XMGXMSRQJGXDFY-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of AChE (unknown origin) after 2 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 558.08, ALogP 6.63, HBA 8, HBD 1, PSA 95.07, QED 0.15
Compound (SMILES): O=C(NO)c1cc(OCc2ccc(-c3ccccc3)cc2)no1
InChIKey: FOLHDBYQFVVOIS-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 310.31, ALogP 3.04, HBA 5, HBD 2, PSA 84.59, QED 0.56
Compound (SMILES): CCC(=O)NCc1cc(C(=O)NCCN2CCC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)cc(C(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)c1
InChIKey: QRUXDRCXIGZTGT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-UR-SK259 human muscarinic M1 receptor
Measurement: Kd = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1077.39
Compound (SMILES): CC[C@H](C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: ASUNJYYQHDCQSW-NSHDSACASA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 279.35, ALogP 3.3, HBA 5, HBD 1, PSA 63.59, QED 0.79
Compound (SMILES): COCCN1CN(C(c2ccccc2)c2ccccc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIKey: HEYDIWIRZJNKGZ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 449.46, ALogP 2.04, HBA 7, HBD 2, PSA 112.31, QED 0.57
Compound (SMILES): CN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
InChIKey: PWDQANXOZPPVBV-OYSYEWNZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues) expressed in Escherichia coli Rosetta (DE3) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 807.79, ALogP 2.84, HBA 7, HBD 7, PSA 227.26, QED 0.1
Compound (SMILES): CS(=O)(=O)c1cc(-c2cn[nH]c2)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl.Cl
InChIKey: WLRBQIQZCMCVSY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 397.5, ALogP 1.83, HBA 7, HBD 2, PSA 122.98, QED 0.68
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Cl)cc3)c1=O)CCOC2
InChIKey: NBBBJPKFOIZWRJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 392.8, ALogP 1.14, HBA 6, HBD 3, PSA 117.86, QED 0.7
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccnc(NC4CCNCC4)c3)nnc21
InChIKey: IZJQQCIUDFNFFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 1.18, HBA 9, HBD 2, PSA 92.5, QED 0.71
Compound (SMILES): O=c1[nH]c(SCCN2CCCC2)nc2c1sc1ccccc12
InChIKey: GLWUIBZTIJSJPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.47, ALogP 3.33, HBA 5, HBD 1, PSA 48.99, QED 0.59
Compound (SMILES): CN1CCN(c2ccc3nc4n(c(=O)c3c2)-c2ccccc2C4=O)CC1
InChIKey: XBHJNGFWXQBKPI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.39, ALogP 1.68, HBA 6, HBD 0, PSA 58.44, QED 0.52
Compound (SMILES): CC(C)C[C@H](N[C@H](c1ccccc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: UXYWRPKODJHGIP-LSDHHAIUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.39, ALogP 3.47, HBA 3, HBD 2, PSA 64.92, QED 0.79
Compound (SMILES): CC(=O)COc1cccc2cc(-c3ccccc3)c(=O)oc12
InChIKey: JSGJSQSRRPTBJS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human adenosine receptor A2B expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.31, ALogP 3.43, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(-c4ccncc4)nc3)c(O)cc2Br)C1=O
InChIKey: VPEKFGCVDUCKIW-WSVATBPTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 499.35, ALogP 4.25, HBA 8, HBD 1, PSA 105.51, QED 0.52
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CCCCN3)[nH]c(=O)c2s1
InChIKey: WLKJMISWXHORCR-JTQLQIEISA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of full length CDC7 (unknown origin) incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 315.4, ALogP 2.5, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): O=C(CCCNC(=O)OCc1ccccc1)NCCc1ccccc1
InChIKey: ZPKNNRGUXNUNCK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.42, ALogP 3.05, HBA 3, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1
InChIKey: DOMLTEXQJFMBLA-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.42, ALogP 1.72, HBA 8, HBD 3, PSA 126.72, QED 0.58
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCNC(=O)CNC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: PQFRURLOALKBLT-WJVKJDHCSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His-tagged SIRT2 expressed in Escherichia coli using p53 (Gln-Pro-Lys-Lys(Ac)) (317 to 320 residues) as substrate incubated for 3 hrs measured up to 30 mins by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 722.84, ALogP 4.35, HBA 8, HBD 6, PSA 189.98, QED 0.07
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3C[C@@H](F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIKey: QCMFYOKICDMTNU-YOEHRIQHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.89, ALogP 3.57, HBA 8, HBD 1, PSA 107.9, QED 0.43
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NCCO)CCCC(C)(C)[C@@H]1CC2
InChIKey: FBRRZGPNECNWQR-KSFYIVLOSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 375.51, ALogP 3.34, HBA 4, HBD 4, PSA 89.79, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2cccc(Br)c2)=N/OCc2ccccc2)cc1
InChIKey: ODJNOXCBFNKZKO-WEMUOSSPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.44, ALogP 3.57, HBA 5, HBD 2, PSA 110.85, QED 0.31
Compound (SMILES): Cn1c(Nc2cccc(-c3ccc(O)cc3)c2)cc(=O)n(O)c1=O
InChIKey: PEJQTYSZESCDHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 325.32, ALogP 1.9, HBA 7, HBD 3, PSA 96.49, QED 0.64
Compound (SMILES): CC(C)C[C@H](N[C@H](c1ccc(-c2cncnc2)cc1)C(C)(C)C)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: NWYRFZHGJZDPMK-HZFUHODCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 30048.4 nM (pChEMBL 4.519999980926514)
Descriptors: MW 483.66, ALogP 5.49, HBA 5, HBD 2, PSA 90.7, QED 0.4
Compound (SMILES): CC(C)(CO)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIKey: PUXIOPSZYWXPAU-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 404.47, ALogP 3.18, HBA 8, HBD 2, PSA 111.97, QED 0.51
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(Cl)c(O)c2)CC1
InChIKey: SGIZSRIJKJIVAF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 378.25, ALogP 4.43, HBA 3, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)NCc2ccccc2)cc1
InChIKey: DWIGHVPDBUWLCE-NRFANRHFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 517.65, ALogP 1.56, HBA 5, HBD 5, PSA 145.5, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: PCHGMGZBMVIGRW-INDFMFHKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 33021 nM (pChEMBL 4.480000019073486)
Descriptors: MW 3516.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UBJMBPBHQIYLRI-UFUSHNEESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1617.93
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(Nc2ccccc2C)nc2ccccc12
InChIKey: MMCSZNQOOLWNAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 397.48, ALogP 5.23, HBA 4, HBD 2, PSA 63.25, QED 0.47
Compound (SMILES): COCC(C)(C)Nc1cc(-c2ccncc2)nc2cnccc12
InChIKey: CJCIAJLUIUTRGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 308.39, ALogP 3.53, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(F)(F)CC1
InChIKey: LIVLLUXPXNXFRM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 543.02, ALogP 4.55, HBA 8, HBD 1, PSA 89.19, QED 0.38
Compound (SMILES): COc1ccc(CC(/C=C\CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: IJIJUGMZZZKKHK-IPKBDRFQSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cell membranes preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 515.65, ALogP 5.59, HBA 5, HBD 1, PSA 68.23, QED 0.34
Compound (SMILES): CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIKey: YGDFRPOOGOLAKC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 523.56, ALogP 6.56, HBA 4, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc([C@H]4CC[S@](=N)(=O)CC4)cc23)c1
InChIKey: UEEDJMGXVHPZNQ-PCNYRWPCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.57, ALogP 5.34, HBA 5, HBD 2, PSA 78.73, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc2c(c1)c(Nc1cccc(Cl)c1)nn2C1CCCC1
InChIKey: VIAOOYPMMRXOEN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 379.81, ALogP 6.57, HBA 3, HBD 1, PSA 29.85, QED 0.56
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIKey: QRNIAQAINCIHGV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 467.34, ALogP 4.7, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCOc2ccccc2F)C3)n(C)c1=O
InChIKey: HNKSQDDUIQPGOK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 0.47, HBA 8, HBD 0, PSA 74.29, QED 0.66
Compound (SMILES): CN1CCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: JQYNBBAXGSXALE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.57, ALogP 4.36, HBA 7, HBD 2, PSA 87.97, QED 0.39
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VXBNLKBRBNRBAY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 565.7, ALogP 5.67, HBA 7, HBD 3, PSA 113.34, QED 0.23
Compound (SMILES): c1cc(CN2CCOCC2)cc(-c2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)c1
InChIKey: UFWBZIUEGZZLFJ-SANMLTNESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 429.57, ALogP 3.71, HBA 6, HBD 0, PSA 46.42, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: QVJNKXQDDCRMOV-XSCPGOIOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 783.1, ALogP 8.71, HBA 6, HBD 4, PSA 159.1, QED 0.08
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: HMHMCZBAWTUWCU-QRBWNZBVSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA expressed in Escherichia coli BL21 (DE3) using 4-Mu-GlcNAc as substrate measured after 30 mins by fluorescence assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 517.6, ALogP 0.09, HBA 9, HBD 5, PSA 148.43, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: VPXFPVCFHNNPFB-WIKFTLCYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2678.13
Compound (SMILES): O=C(O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: GMICYHSMDRPTBB-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts in presence of N-acetylaspartylglutamate by Amplex red glutamic acid dependent fluorescence-based NAALADase assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 592.34, ALogP -0.01, HBA 6, HBD 7, PSA 211.23, QED 0.14
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)n(-c2ccccc2)n1
InChIKey: JYUOBPGRHGIQFD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 2449.6 nM (pChEMBL 5.610000133514404)
Descriptors: MW 473.61, ALogP 4.89, HBA 8, HBD 1, PSA 90.52, QED 0.38
Compound (SMILES): COc1cccc(Nc2ncnc3sc4c(c23)CCN(C)C4)c1
InChIKey: MOYNTOBMJUOEMI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 326.43, ALogP 3.43, HBA 6, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2cccc(F)c12
InChIKey: QEYKWKFHJFHQLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 402.47, ALogP 4.5, HBA 4, HBD 0, PSA 34.47, QED 0.46
Compound (SMILES): O=C(Nc1ccccn1)c1ccccc1OCc1ccccc1
InChIKey: SEZCFUDAWCJEMF-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 304.35, ALogP 3.91, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): C[C@H]1SC(N)=N[C@@H]1CC(=O)O
InChIKey: MQFCGOLHKFXDRZ-QWWZWVQMSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 174.22, ALogP 0.28, HBA 4, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): Cc1nnc2ccc(C(=O)NC3CN(c4ncc(C5CC5)cc4Cl)C3)cc2c1C
InChIKey: PFPKNKIDFPUTBC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization incubated with EC20 ACh for 140 secs and subsequent EC80 Ach addition further incubated for 120 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1388 nM (pChEMBL 5.860000133514404)
Descriptors: MW 407.91, ALogP 3.79, HBA 5, HBD 1, PSA 71.01, QED 0.71
Compound (SMILES): Cc1ccc(O)c2c1CC(C)(C)OC2=O
InChIKey: AIDMPOVRANFQFJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.24, ALogP 2.19, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: JKQCNFFTBAZJHD-SDHPSOSISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 2428.88
Compound (SMILES): COc1ccccc1C1=CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: HMPAJUGZRUZDQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 337.42, ALogP 2.95, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): COc1cc(O)cc(C)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(cc(O)c(Cl)c1O)C3(C)C
InChIKey: PNVQBZDTHBXLIO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length C-terminal His-tagged PARP1 expressed in Sf9 insect cells preincubated for 15 mins followed by NAD+ addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 506.94, ALogP 5.88, HBA 7, HBD 5, PSA 127.45, QED 0.23
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)Oc3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc3O4)[nH]2)C[C@@H]2CCC[C@@H]21)[C@@H](C)OC
InChIKey: FXDUTVCXALFBMF-XSSMHWBZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.0117 nM (pChEMBL 10.930000305175781)
Descriptors: MW 881, ALogP 6.77, HBA 12, HBD 4, PSA 211.56, QED 0.1
Compound (SMILES): Cc1csc(NC(=O)CCCOc2ccccc2)n1
InChIKey: HOUQVFXPTSRKSO-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 276.36, ALogP 3.25, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(CO/N=C/c2c(-c3ccc4ccccc4c3)nc3occn23)cc1
InChIKey: XAEMRWHYVDTZIJ-OGLMXYFKSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.52, ALogP 6.6, HBA 5, HBD 0, PSA 52.03, QED 0.24
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](NC(N)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: XPASWESTQXPXCV-HFASVGIHSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human full length LRH1 transfected in human HeLa cells incubated for 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.62, ALogP 6.96, HBA 1, HBD 2, PSA 55.12, QED 0.42
Compound (SMILES): CCNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)ccc1N
InChIKey: OUYSNAWEAJMUBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF V600E mutant catalytic domain (416 to 766 residues) expressed in baculovirus expression system using human His6-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [33P-gamma]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 477.87, ALogP 5.74, HBA 4, HBD 3, PSA 93.45, QED 0.39
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@@H]2CC[C@@H](O)C2)cn1
InChIKey: BXIBIRJEIUUHPD-CHWSQXEVSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 342.4, ALogP 2.96, HBA 5, HBD 3, PSA 96.37, QED 0.79
Compound (SMILES): COCC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: JJNZJRXOAFOQOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 309.37, ALogP 2.92, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: WCOQIUKZFLWLPR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 442.5, ALogP 1.67, HBA 7, HBD 1, PSA 116.75, QED 0.64
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccco3)n2)[C@H]1NC(C)=O
InChIKey: OUAATRQQWSACJD-KVSKMBFKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus H3N2 clinical isolate neuraminidase using NA-Fluor MUNANA as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 60 mins by fluorescence assay
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 432.48, ALogP 2.28, HBA 8, HBD 3, PSA 139.72, QED 0.52
Compound (SMILES): Cn1c(Oc2cccc(-c3cccc(O)c3)c2)cc(=O)n(O)c1=O
InChIKey: UFEDJYDJVNSEBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 326.31, ALogP 1.95, HBA 7, HBD 2, PSA 93.69, QED 0.72
Compound (SMILES): CC1(Nc2nc(-c3cn[nH]c3)nc3cnccc23)CC1
InChIKey: FPBOXOAJFHCSCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 266.31, ALogP 2.38, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C(C)(C)C)c2)cn1
InChIKey: CKFSGFBIQDUWKV-RUZDIDTESA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged recombinant human DDR1 (440 to 876 amino acids) expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 480.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): COc1cc(C#N)cc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: NSBKVFJUTPVWFP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human His6-tagged MGL expressed in Escherichia coli BL21(DE3) cells using AHMMCE as substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 426.52, ALogP 5.61, HBA 4, HBD 0, PSA 62.56, QED 0.53
Compound (SMILES): CCC(C)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIKey: XFFOBYXWCSCZQG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 371.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.46, ALogP 4.61, HBA 5, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CSC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCCc2cccs2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: WCAOASWHFJKVEK-ZQBYSTTFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human V2 receptor expressed in HEK293 cells measured after 5 hrs by cAMP response element driven luciferase reporter gene assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1117.84
Compound (SMILES): Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
InChIKey: OVBPIULPVIDEAO-GFCCVEGCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.4, ALogP -0.04, HBA 9, HBD 6, PSA 213.28, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)N3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: AYEUOBANRGNZCV-AZUAARDMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 314.1 nM (pChEMBL 6.5)
Descriptors: MW 463.94, ALogP 1.94, HBA 5, HBD 1, PSA 110.01, QED 0.74