lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCCCNc1nc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ncn(CCCO)c2n1
InChIKey: AQKWGYCCCVFSFJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 1351 nM (pChEMBL 5.869999885559082)
Descriptors: MW 530.68, ALogP 3.46, HBA 10, HBD 4, PSA 114.6, QED 0.19
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](C)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](Cc1ccc(O)cc1)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: QYPGZCOODOFQHY-XHPLJPPWSA-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 = 18317 nM (pChEMBL 4.739999771118164)
Descriptors: MW 3551.1
Compound (SMILES): CNC(=O)c1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1
InChIKey: KLFNKFZNXZTLKD-OUUKCGNVSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 430.46, ALogP 0.04, HBA 7, HBD 5, PSA 137.35, QED 0.44
Compound (SMILES): O=C(OC1C[N+]2(CCCc3cccc(Cl)c3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: DTPNUAXJFJVFER-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 491.05, ALogP 5.36, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4nc(N)nc5[nH]cnc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: UBSNEJXDHUCVPQ-ZWKOTPCHSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 502.58, ALogP 2.75, HBA 9, HBD 2, PSA 134.85, QED 0.51
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)NN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1
InChIKey: HFEFVMLCQRYGPR-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P61922
Assay: Inhibition of GABA aminotransferase in mouse brain homogenates using GABA and alpha-ketoglutarate as substrates preincubated for 30 mins followed by beta-NADP addition and measured for 20 mins by spectrophotometric method
Measurement: IC50 = 58130 nM (pChEMBL 4.239999771118164)
Descriptors: MW 449.9, ALogP 4.17, HBA 7, HBD 2, PSA 117.47, QED 0.46
Compound (SMILES): O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCNCC3)c12
InChIKey: BMOUOZDRMBLNSI-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of human (His8)2-tagged fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS assessed as reduction in F-actin bundling preincubated for 30 mins followed by F-actin addition and measured after 45 mins by Coomassie blue staining-based SDS-PAGE analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 497.39, ALogP 4.12, HBA 7, HBD 2, PSA 93.84, QED 0.43
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](Cc1ccc(O)cc1)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](C)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: JPKJUJOCPDINRU-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 = 13474 nM (pChEMBL 4.869999885559082)
Descriptors: MW 3516.1
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3c(F)cccc32)c(F)c1
InChIKey: LRGTWWWEYFWZTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 446.24, ALogP 6.14, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(OCCN4CCN(C)CC4)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: VZQKVKDEIOKDHI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 556.71, ALogP 4.41, HBA 7, HBD 0, PSA 67.37, QED 0.35
Compound (SMILES): COCCN1CCN(C(CN2CCOCC2)c2ccccc2)CC1
InChIKey: OBXJCQAKMKHNMU-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.48, ALogP 1.32, HBA 5, HBD 0, PSA 28.18, QED 0.75
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1cc(=O)n(O)c(=O)[nH]1
InChIKey: PAZRFSXTEBAQEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 308.29, ALogP 1.67, HBA 5, HBD 2, PSA 92.16, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(c1ccccc1)C1CCNCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: KNFOPXMLPGYACF-ZXRUWXMCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 621.81, ALogP 4.11, HBA 8, HBD 6, PSA 171.32, QED 0.07
Compound (SMILES): Cc1cc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)O)cc4)N=C3C3CC3)o2)c([N+](=O)[O-])cc1C
InChIKey: ZLXJVVOKMJAHEI-BKUYFWCQSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.47, ALogP 5.37, HBA 6, HBD 1, PSA 126.25, QED 0.29
Compound (SMILES): Cc1ccc2c(=O)[nH]c3c(C)cc(O)c(-c4ccc([C@@H](C)N)cc4)c3c2c1
InChIKey: ZIFFLWUKZRSOOA-CQSZACIVSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 358.44, ALogP 4.69, HBA 3, HBD 3, PSA 79.11, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)Nc2nc3ccc(C(C)=O)cc3[nH]2)cc1
InChIKey: VRKSXCLSFDLEQM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using prephosphorylated peptide as substrate measured after 30 mins by Kinase-glo luminescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.37, ALogP 3.1, HBA 4, HBD 3, PSA 96.11, QED 0.62
Compound (SMILES): COc1cccc(-n2cc(-c3ccccc3Sc3ccc(C(=O)[O-])cc3)nn2)c1OC.C[N+](C)(C)CCO
InChIKey: TXXKLRMMGJLZJB-UHFFFAOYSA-M
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 433.49, ALogP 4.8, HBA 7, HBD 1, PSA 86.47, QED 0.45
Compound (SMILES): Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccc(Br)cc34)C(=O)NC2=O)c2cccnc21
InChIKey: KRNTWDIEBGLVRC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 530.39, ALogP 3.54, HBA 8, HBD 1, PSA 99.63, QED 0.34
Compound (SMILES): COc1cc(CCC(=O)Nc2cc(-c3[nH]c(SCc4ccccc4)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC
InChIKey: FEOKIZCTBZSOJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 598.7, ALogP 7.17, HBA 7, HBD 2, PSA 98.36, QED 0.15
Compound (SMILES): O=C(Nc1nc2cc(-c3ccc(Cl)cc3)ccn2n1)c1cccc(Cl)c1
InChIKey: PHDFQLRPTALQTE-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 = 80800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 383.24, ALogP 4.96, HBA 4, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): CC(O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1
InChIKey: RKCBEYXLANKZJB-XIFZVWCKSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 522.96, ALogP 4.06, HBA 7, HBD 1, PSA 87.38, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: CMKNQDGDUHKBLX-JMTFKQJYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2340.77
Compound (SMILES): CC(C)c1nc(N2CCC(c3n[nH]c4c3[C@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cc(C(F)(F)F)n1
InChIKey: TZPBCZSNZYQIRK-DZGCQCFKSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.42, ALogP 3.68, HBA 6, HBD 3, PSA 107.03, QED 0.56
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2C(=O)NC3(CCCc4ccccc43)C2=O)cc1
InChIKey: VXZHYKWBPHYYBU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant ALR2 expressed in Escherichia coli using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured after 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 37720 nM (pChEMBL 4.420000076293945)
Descriptors: MW 398.44, ALogP 2.36, HBA 5, HBD 1, PSA 100.62, QED 0.63
Compound (SMILES): O=C1NCCc2cc(-c3cccc(C(F)(F)F)c3)ccc21
InChIKey: UPJFPDZBZPBNMF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 291.27, ALogP 3.66, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SNHHYAUGZRLVFE-VVXZJABJSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 3926.4
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(N4CCC(O[C@H]5CC[C@H](CC(=O)O)CC5)CC4)nc3)nc2c1
InChIKey: YAQNXDDERHEULL-IRJFHVNHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 459.55, ALogP 4.52, HBA 6, HBD 2, PSA 115.13, QED 0.56
Compound (SMILES): Cl.Cn1c2c(c3ccccc31)CN(CCc1ccccc1)CCC2
InChIKey: ICTYKBWPIIODCB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 304.44, ALogP 4.17, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4ccccn4)s3)CC2)nn1
InChIKey: HFYUNFAPRLIYMV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: D3Z7P3
Assay: Inhibition of mouse kidney glutaminase assessed as ammonia formation at 0.1 uM using glutamine as substrate by Nessler's reagent based assay relative to control
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 598.61, ALogP 4.37, HBA 10, HBD 2, PSA 135.12, QED 0.29
Compound (SMILES): Nc1ncnc2c1c(SC1CCOC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: MIWYWWSVSOGPQQ-OEJSBOTNSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 450.47, ALogP -0.89, HBA 12, HBD 3, PSA 177.7, QED 0.5
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3cscn3)o2)cc1OC
InChIKey: GUBJEWOMRHIYMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.41, ALogP 5.44, HBA 8, HBD 0, PSA 79.5, QED 0.39
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnnn2CCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: YZVZRYKFKRFRCO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 440.56, ALogP 2.86, HBA 8, HBD 0, PSA 75.86, QED 0.42
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: CRCZTHCIDYEGRT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 30760 nM (pChEMBL 4.510000228881836)
Descriptors: MW 328.42, ALogP 5.13, HBA 3, HBD 0, PSA 29.27, QED 0.51
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3ccccc23)ccc1-c1cccc2nccn12
InChIKey: DVEVXJFNXUEGIT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 405.38, ALogP 6.36, HBA 4, HBD 0, PSA 39.42, QED 0.35
Compound (SMILES): O=C(Nc1cc2c(cc1N1CCOCC1)C(=O)N(CC1CCOCC1)C2)c1cnn2cccnc12
InChIKey: MGMKNRIQBNDXSU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full-length N-terminal His6-tagged human IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR peptide as substrate after 90 mins by fluorescence polarisation assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 476.54, ALogP 2.2, HBA 8, HBD 1, PSA 101.3, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@H](O)[C@@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: VEVUBFZLKUNGER-GNRPPTCPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 398.41, ALogP 2.54, HBA 7, HBD 3, PSA 113.29, QED 0.63
Compound (SMILES): CN1CCC(C2CC=NN2C(=O)C(C)(C)C)CC1
InChIKey: PDMPQYCWBIXSBS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 251.37, ALogP 1.96, HBA 3, HBD 0, PSA 35.91, QED 0.71
Compound (SMILES): COc1cc(C(=O)NCCCCCCCCC/C=[N+](\[O-])C(C)(C)C)cc(OC)c1OC
InChIKey: YJGIWJVULLXPNM-QQXSKIMKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute for 5 mins by Ellman's method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 436.59, ALogP 4.94, HBA 5, HBD 1, PSA 82.86, QED 0.15
Compound (SMILES): O=C(Nc1nc2ccc(Br)cc2s1)c1ccc(N2CCOCC2)cc1
InChIKey: CREQXQAKLSEKKT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 418.32, ALogP 4.15, HBA 5, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): CC(Oc1cc(-c2cccc(N3CCNCC3)c2)cnc1N)c1cc(F)ccc1Cl
InChIKey: FGLXXDYNGCFGIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal hexahistidine tagged JAK1 JH1 catalytic domain (854 to 1154 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.92, ALogP 4.67, HBA 5, HBD 2, PSA 63.41, QED 0.62
Compound (SMILES): Nc1nc2ccc(C(=O)N(CCO)Cc3ccccc3)cc2s1
InChIKey: JCGWRQLDAHKJMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 327.41, ALogP 2.51, HBA 5, HBD 2, PSA 79.45, QED 0.75
Compound (SMILES): CCOc1ccc(C2CC(=O)N3CN(c4ccc(OCC)cc4)CSC3=C2C#N)cc1
InChIKey: KSCLAXNEGOXYNB-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 435.55, ALogP 4.7, HBA 6, HBD 0, PSA 65.8, QED 0.66
Compound (SMILES): COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(SC)n1
InChIKey: RQAXBVIOMIUNOT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.55, ALogP 4.87, HBA 7, HBD 0, PSA 64.03, QED 0.29
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCC1CCCCN1
InChIKey: NYDFIFBPOWTDSS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 495.72, ALogP 3.36, HBA 8, HBD 2, PSA 68.79, QED 0.61
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc4nc5n(c34)CCC5)[C@@H](C)CC[C@]12C
InChIKey: RRYHWMVPXWLFQR-CMEURUHUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.56, ALogP 6.03, HBA 3, HBD 1, PSA 38.05, QED 0.65
Compound (SMILES): C#CCNCc1ccc(CNC2C3C4CC5C6C4C2C6C2(OCCO2)C53)cc1
InChIKey: CDUCNZJQCHSDNX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.5, ALogP 2, HBA 4, HBD 2, PSA 42.52, QED 0.59
Compound (SMILES): Cc1c(NC(=O)c2cc(CN(C)CCO)cn3cnnc23)cccc1-c1ccc2c(c1)OCCO2
InChIKey: WDMCBPXRJVTGDW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 238.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.53, ALogP 3.15, HBA 8, HBD 2, PSA 101.22, QED 0.43
Compound (SMILES): COc1cc2[nH]c(-c3cn4c(n3)C(c3ccccc3C(F)(F)F)OCC4)cc2cc1C#N
InChIKey: WYPVXTIQLLZRCZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloid beta 42 production incubated overnight by sandwich immunoassay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.41, ALogP 5.05, HBA 5, HBD 1, PSA 75.86, QED 0.49
Compound (SMILES): Cc1[nH]cnc1-c1nc2ccc(Br)cn2c1NC1CCCCC1
InChIKey: METFAMDWAZUAOF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 374.29, ALogP 4.54, HBA 4, HBD 2, PSA 58.01, QED 0.71
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: JHOOQHDLFHFPHE-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 613.63, ALogP 4.69, HBA 7, HBD 1, PSA 76.5, QED 0.29
Compound (SMILES): CN1CC/C=C/[C@H](OCCN2CCC(F)(F)CC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIKey: VICYSWJGYYFWFM-GFUARERPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 848.45, ALogP 4.87, HBA 9, HBD 2, PSA 131.96, QED 0.38
Compound (SMILES): CCCCCCCCCCC[C@H](CC1=CC(O)C=C(OC)C1O)OC(C)=O
InChIKey: OZUWPSXZAKBEHP-SNCIUUNGSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 382.54, ALogP 4.42, HBA 5, HBD 2, PSA 75.99, QED 0.26
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1
InChIKey: RFLIAAPXBJSUJB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 407.34, ALogP 5.81, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(C(=O)c3cc(Cl)ccc3F)CC1)CCN(C(=O)N(C)C)C2.O=C(O)C(F)(F)F
InChIKey: FUNKTMGRTJXOBU-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 503.02, ALogP 4.23, HBA 6, HBD 1, PSA 81.67, QED 0.62
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(COC3CCCC3)sc21
InChIKey: LYFXVVDSBFQQTF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.58, ALogP 3.88, HBA 7, HBD 0, PSA 62.46, QED 0.5
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(-c2ccccc2)c1C(OC(C)(C)C)C(=O)O
InChIKey: SVBIBHXLPXJZKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark condition by microbeta plate reader method
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 415.49, ALogP 5.31, HBA 5, HBD 1, PSA 76.72, QED 0.48
Compound (SMILES): Cc1cnc(Nc2cccc(N3CCN(C)CC3)c2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2
InChIKey: YQAGAYWGILVQCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 482.61, ALogP 2.86, HBA 8, HBD 1, PSA 94.81, QED 0.59
Compound (SMILES): CN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)C1CCCCC1
InChIKey: FFAANKRCKMNWSX-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 505.04, ALogP 4.32, HBA 6, HBD 1, PSA 105.39, QED 0.49
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN[C@@H]4CCC[C@@H]4C(=O)O)cc3)no2)noc1-c1ccccc1
InChIKey: IJBKIJSFUIRJKW-PDOMDSBESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 502.57, ALogP 4.89, HBA 8, HBD 3, PSA 134.51, QED 0.28
Compound (SMILES): CC1(C)OB(/C=C/c2ccc(Br)c(NC(=O)CCc3ccccc3)c2)OC1(C)C
InChIKey: JPZJMWMVVKRJFZ-CCEZHUSRSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.19
Compound (SMILES): NC(=O)CNc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21
InChIKey: QJYGLXHNUKZVOQ-VIFPVBQESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 320.28, ALogP 0.13, HBA 7, HBD 4, PSA 138.66, QED 0.27
Compound (SMILES): O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2cccc(F)c2)C(=O)c2ccccc21
InChIKey: BLTKHQHQUVONKE-JOCHJYFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 3.93, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): O=C(NC1CC1)c1cnccc1Nc1cc(-c2ccc(F)cc2F)nc2[nH]ccc12
InChIKey: ARYXQDNWDPAHJK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.41, ALogP 4.54, HBA 4, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): C=CC(=O)N1CCN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1
InChIKey: RNIQSNPKACJDCB-NSHDSACASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs followed by GST-RAF-RBD addition in presence of GTPgammaS by FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 458.85, ALogP 3.53, HBA 6, HBD 1, PSA 78.79, QED 0.59
Compound (SMILES): Oc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(O)c1O
InChIKey: WUSJXDAAYAHIHM-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 350.4, ALogP 4.59, HBA 5, HBD 4, PSA 89.37, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)Nc1cn(CC(C)C)c(=O)c3ccccc13)CC2
InChIKey: UQMDBORFWVBLAY-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 449.55, ALogP 4.83, HBA 5, HBD 1, PSA 72.8, QED 0.61
Compound (SMILES): CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
InChIKey: PKHVDJQAKQNAAY-XNIJJKJLSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Covalent inhibition of HSP72-NBD (unknown origin) after 1 hr nucleotide-derived FP probe displacement based by fluorescence polarization assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 482.45, ALogP -0.42, HBA 13, HBD 4, PSA 191.78, QED 0.26
Compound (SMILES): O=C(NC1CC1)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: NHQIEUKVRYJWGO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide substrate incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 522.99, ALogP 3.75, HBA 8, HBD 3, PSA 117.71, QED 0.39
Compound (SMILES): O=[N+]([O-])CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: BIJLQGYOWJVCKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as CP55940-induced cAMP level by hit-hunter cAMP assay
Measurement: EC50 = 5528 nM (pChEMBL 5.260000228881836)
Descriptors: MW 266.3, ALogP 3.65, HBA 2, HBD 1, PSA 58.93, QED 0.58
Compound (SMILES): CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(Cc4ccc(-c5ccccc5)cc4)c3c2OC)C1
InChIKey: LPSVCRJWCJFQJB-OAQYLSRUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 501.56, ALogP 4.36, HBA 6, HBD 2, PSA 83.8, QED 0.39
Compound (SMILES): COc1ccc(CNC(=O)Nc2nc3ccc(C(C)=O)cc3s2)cc1
InChIKey: NQQUUDPBGSJQNX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using prephosphorylated peptide as substrate measured after 30 mins by Kinase-glo luminescence assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 355.42, ALogP 3.83, HBA 5, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)nc(N2CCn3c(nnc3-c3ccc(OC(F)(F)F)cc3)C2)n1
InChIKey: KELNXHBJTXCXSN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of recombinant human DGAT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.53, ALogP 5.25, HBA 7, HBD 0, PSA 68.96, QED 0.52
Compound (SMILES): CC(=O)Oc1cccc2cc(-c3ccccc3)c(=O)oc12
InChIKey: OXMNFWJISJLFKX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 280.28, ALogP 3.39, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): COc1cc(C2=NCCN2)cc(OC)c1O
InChIKey: CSRVENYYYXFNCD-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.24, ALogP 0.76, HBA 5, HBD 2, PSA 63.08, QED 0.79
Compound (SMILES): O=C(O)CCCCSc1ncnc2[nH]c(=O)[nH]c12
InChIKey: AOTNURUEMMPART-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in porcine aorta epithelial cells assessed as reduction in [3H]-Glycine uptake at pH 7.5 by scintillation spectroscopy
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 268.3, ALogP 0.99, HBA 5, HBD 3, PSA 111.73, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: JREFTARVRUHGHT-OFLIVHLUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 1848.15
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](Cc2cn(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: MPOZBPIXNVBSFL-LDRFSWIBSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O66465
Assay: Inhibition of MraY in Aquifex aeolicus
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 792.89, ALogP 1.21, HBA 16, HBD 6, PSA 246.5, QED 0.05
Compound (SMILES): CCOC(=O)c1ccccc1C(=O)c1cccc2ccccc12
InChIKey: DJUCLJRFJOTXIK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Mixed inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 304.35, ALogP 4.25, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(F)cc2)s1
InChIKey: XVBHHFXDEUBMSN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 346.81, ALogP 5.85, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): N[C@@H](CCc1ccccc1)C(=O)NNc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1
InChIKey: PUXBRTPTSSVXFL-CDZUIXILSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 589.7, ALogP 4.66, HBA 6, HBD 5, PSA 138.34, QED 0.1
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cn2c(n1)C(=O)N(Cc1cccc(Cl)c1)CC2
InChIKey: FMZILARCUYGTNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrate preincubated for 20 mins followed by substrate addition in presence of ATP at Km concentration after 20 mins by rapidfire mass spectrometry analysis
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 448.92, ALogP 3.44, HBA 8, HBD 1, PSA 93.76, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)CCCOc2ccccc2)no1
InChIKey: AZVMWZHVCNRPFP-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 260.29, ALogP 2.78, HBA 4, HBD 1, PSA 64.36, QED 0.81
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C(C)(C)C)cn(C)c(=O)c2[nH]1
InChIKey: FYZOFFHPHDHYDK-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 549.69, ALogP 5.48, HBA 6, HBD 2, PSA 110.26, QED 0.32
Compound (SMILES): Cn1cnc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1
InChIKey: CDVZJCUGEHYTOY-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.45, ALogP 3.87, HBA 6, HBD 1, PSA 83.18, QED 0.66
Compound (SMILES): COCc1nnc(N2C[C@H]3C[C@@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: UYKVJQCPBDDIFD-LRTDBIEQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as decrease in calcium flux measured after 10 mins in presence of vasopressin by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 429.88, ALogP 3.39, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): O=C(Nc1nc2cc(-c3cccc(C(F)(F)F)c3)ccn2n1)c1cccc(Cl)c1
InChIKey: QKTKKSHUGXGCOO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.79, ALogP 5.32, HBA 4, HBD 1, PSA 59.29, QED 0.49
Compound (SMILES): CCCCc1nc(C)c(CC(=O)OC2CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: ZEEQWBJIJNUXTN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 514.58, ALogP 4.2, HBA 8, HBD 1, PSA 120.08, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc1
InChIKey: HKMGLULZIMNPFQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 437.5, ALogP 4.03, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): OCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)s1
InChIKey: MFGCDYMQWCSWRD-HNNXBMFYSA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 372.52, ALogP 3.49, HBA 7, HBD 1, PSA 54.18, QED 0.76
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(-c5ccccc5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: XZKKHQFXMPXNGY-VWLOTQADSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 1 min for 7 mins by fluorimetric method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 461.5, ALogP 4.71, HBA 8, HBD 3, PSA 116.95, QED 0.48