lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: MKAIHDAGQJQAHA-QGZVFWFLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 420.44, ALogP 3.15, HBA 6, HBD 3, PSA 134.94, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCN[C@H](C)C2)c1=O
InChIKey: GAVPDBDIWAIUGS-OREGWCPLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 514.67, ALogP 3.52, HBA 7, HBD 3, PSA 91.29, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GXIDTUABXBJOCR-OQAOKTIYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 5681.44
Compound (SMILES): CN(C)c1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1
InChIKey: PSBAHRQDIWLSSI-UHFFFAOYSA-N
Target: 1-phosphatidylinositol phosphodiesterase (SINGLE PROTEIN), Bacillus cereus
UniProt: P14262
Assay: Inhibition of recombinant Bacillus cereus N-terminal His6-tagged full length PC-PLC 3C Protease cleavage site expressed in Escherichia coli BL21(DE3) cells using phosphatidylcholine as substrate by amplex red assay relative to control
Measurement: IC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.41, ALogP 2.92, HBA 3, HBD 3, PSA 68.36, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H]1CCNC(=N)N1)C(=O)N[C@H](C=O)Cc1ccc(O)cc1
InChIKey: SKHDFIKUCOZOMN-OQYVTVKQSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using cbzFRamc substrate preincubated for 10 mins followed by addition of substrate and measured every 30 sec for 60 mins by fluorescence based assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 625.68, ALogP -0.29, HBA 8, HBD 10, PSA 242.07, QED 0.12
Compound (SMILES): CC(C(=O)N[C@@H](C)c1ccc(Cl)c(F)c1)n1nc2ccccn2c1=O
InChIKey: DWHNMVHPNPUABP-VUWPPUDQSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 362.79, ALogP 2.73, HBA 5, HBD 1, PSA 68.4, QED 0.78
Compound (SMILES): NC(=O)C(Sc1cccc(F)c1)c1ccccc1
InChIKey: OVPBOLLYRHKBTR-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 261.32, ALogP 3.14, HBA 2, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCCC(=O)O
InChIKey: LOXDBHIFADBELN-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 333.34, ALogP 1.11, HBA 4, HBD 3, PSA 115.81, QED 0.67
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: KAAQNFPPAPNHIM-VJLWCUKXSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): CNc1cc(F)cc2c(NCC3CNC3)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO
InChIKey: YOPUSYRERJUHSA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 439.45, ALogP 2.29, HBA 6, HBD 6, PSA 135.35, QED 0.33
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccc2)C2CCCCC2)c1O
InChIKey: OOAKFVGDNJSDDP-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.4, ALogP 3.57, HBA 5, HBD 3, PSA 82.7, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCc2ccc(-c3ccncc3)cc2C1
InChIKey: RXGTWONCWBXKNX-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 398.29, ALogP 5.65, HBA 2, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): Cn1ccc2cc(Nc3n[nH]c4cccnc34)ccc2c1=O
InChIKey: GPSBNKMZVOTIBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 2.55, HBA 5, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): C[C@](O)(Cn1cc(-c2ccc(NC(=O)CCl)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NEPLRFKKKVVBPT-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 505.88, ALogP 4.01, HBA 6, HBD 3, PSA 120.04, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)cc(C(=O)Nc1cccc3c1N(Cc1ccc(OC4CCNCC4)cc1)CCC3)n2C
InChIKey: ZTJZKSJBTNFECM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 508.67, ALogP 5.82, HBA 5, HBD 2, PSA 58.53, QED 0.34
Compound (SMILES): CC(C)C(/C=C1\OC(=O)NC1=O)c1cc(Cl)c(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: DPRRFFFURVEAMU-GRSHGNNSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 440.86, ALogP 4.88, HBA 4, HBD 2, PSA 88.26, QED 0.57
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2nnn3c2C[C@H](C(F)(F)F)CC3)COc2ccccc21
InChIKey: WMZSVBYQOOOAOY-MNOVXSKESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.37, ALogP 1.56, HBA 6, HBD 1, PSA 89.35, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3cccc(Cl)c3)o2)cc1
InChIKey: KEPOSNITCGGKLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 543.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 409.88, ALogP 3.01, HBA 7, HBD 1, PSA 116.15, QED 0.49
Compound (SMILES): CCNc1cc(C#Cc2ccc(F)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: FSNTXJTVVMUBFR-RQEHDQILSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adrenergic A3 receptor expressed in CHO cell membranes assessed as inhibitor constant by radio ligand binding assay
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 455.52, ALogP 1.49, HBA 8, HBD 4, PSA 112.3, QED 0.44
Compound (SMILES): CN1CCN(CC2Cc3cc(C(C)(C)C)ccc3O2)CC1
InChIKey: VJQKOPBWWWUEIU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.43, ALogP 2.54, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): COc1cc2c(nc1C=O)N(C(=O)Nc1ccc(C#N)cn1)CCC2
InChIKey: HONCQYFCOPAEKF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 1007 nM (pChEMBL 6)
Descriptors: MW 337.34, ALogP 2.15, HBA 6, HBD 1, PSA 108.21, QED 0.86
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cccc([C@H]3N(C(=O)OC(C)(C)C)CC[C@]34C(=O)Nc3ccccc34)c2)cc1Cl
InChIKey: RLOGLAOMVVXPAF-MXBOTTGLSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1.176 nM (pChEMBL 8.930000305175781)
Descriptors: MW 546.07, ALogP 6.28, HBA 4, HBD 1, PSA 78.95, QED 0.42
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2CCC(C)(C)C3)COc2ccccc21
InChIKey: WQRWEUUQHOSBRI-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 2.08, HBA 4, HBD 2, PSA 87.32, QED 0.85
Compound (SMILES): Cc1cc(C)cc(N2C=Nc3cc(C)c(-c4cccc(O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: CARSHPZKKGDLHB-QASNXKAYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 482.63, ALogP 5.42, HBA 5, HBD 2, PSA 68.17, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3ccc(I)cc3c2=O)cc1
InChIKey: FZNWPMVPWLZVMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 384.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 459.29, ALogP 1.93, HBA 6, HBD 2, PSA 95.05, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: BLXWQQCERCCKQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.4, ALogP 1.22, HBA 7, HBD 3, PSA 121.49, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)C(C)C)CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: JQULILBYBDCHGJ-NJPVNQSQSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Activation of human IR-B expressed in mouse NIH3T3 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 30 mins by HTRF method
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 5050.54
Compound (SMILES): O=C(N[C@H]1C[C@H](O)C1)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: APKINWNCLIYOJN-PTAIDSQPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 611.55, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): Cc1cccc(Oc2nc(NC(=O)C(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)c1
InChIKey: LUFYGRXVPYDVQJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 447.47, ALogP 4.67, HBA 6, HBD 3, PSA 117.62, QED 0.38
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YMFUSEKOQJBWKN-NETOACFBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R by alphascreen cAMP assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 949.13, ALogP -0.84, HBA 10, HBD 9, PSA 294.35, QED 0.06
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@H]3CCN(CCCc4noc5ccccc45)C3)ccc2c1
InChIKey: QVZCCZRTVHTBPK-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 465.58, ALogP 3.98, HBA 6, HBD 1, PSA 84.67, QED 0.42
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: KSSGNEFSJBPCDX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using prephosphorylated polypeptide as substrate incubated for 1 min followed by substrate addition and measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 523.63, ALogP 4.47, HBA 7, HBD 2, PSA 110.44, QED 0.41
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N(CCc2ccccc2)Cc2ccccc2)n1
InChIKey: SKLNCOPCXKMPHH-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 471.61, ALogP 3.7, HBA 6, HBD 1, PSA 70.59, QED 0.49
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12
InChIKey: DFAPUBLMKMWKJW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 355.33, ALogP 2.66, HBA 4, HBD 4, PSA 111.29, QED 0.57
Compound (SMILES): O=C(Nc1cccnc1)c1n[nH]c2ccc(-c3cncc(CN4CCS(=O)(=O)CC4)c3)cc12
InChIKey: WJCQXJYDHWQOCO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.54, ALogP 2.5, HBA 7, HBD 2, PSA 120.94, QED 0.47
Compound (SMILES): CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: IXHBDLPZTUSLFD-LRSLUSHPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 561.68, ALogP 0.16, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): COCCN(Cc1ccc(F)cc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIKey: JWKBVGYXJYCAQN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.51, ALogP 3.06, HBA 7, HBD 0, PSA 73.66, QED 0.48
Compound (SMILES): COc1cc(NC(=O)c2cccc(C(F)(F)F)n2)cc2cn(C3CCN(C)CC3)nc12
InChIKey: JSCLLHPBPYFJPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 433.43, ALogP 3.98, HBA 6, HBD 1, PSA 72.28, QED 0.67
Compound (SMILES): Cc1cccc(COc2nc(N3CCC[C@@H](CC(=O)O)C3)ccc2C(=O)NC2CCCCC2)c1
InChIKey: NBASOQAMMYVWAS-FQEVSTJZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 465.59, ALogP 4.72, HBA 5, HBD 2, PSA 91.76, QED 0.59
Compound (SMILES): O=C(O)CC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: MEGKTEZZDWMVHU-LSQMVHIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by luminescence assay
Measurement: EC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 393.53, ALogP 4.61, HBA 3, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)N2CCc3c2cccc3N(CC(=O)NS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1
InChIKey: AKBWUYRCSVJIHO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 836.94, ALogP 4.46, HBA 11, HBD 2, PSA 185.56, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O
InChIKey: CWZVLFHAVJPPNU-KIRMNUAMSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-ANSRWPTSII-OH probe by fluorescence polarization based competition assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1282.57
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIKey: HMPQHKBLMSMCHC-CRPBVJKPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 716.88, ALogP -0.58, HBA 10, HBD 10, PSA 281.09, QED 0.07
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4cc(NC(=O)Nc5cc(C(C)(C)C)on5)ccc4[nH]3)cc12
InChIKey: SZWPMEPJYDKHJG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 455.52, ALogP 6.12, HBA 4, HBD 4, PSA 115.81, QED 0.24
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3cccc(S(N)(=O)=O)c3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: PMHKECGGURHQAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 501.53, ALogP 2.03, HBA 9, HBD 3, PSA 167.47, QED 0.33
Compound (SMILES): Cc1c(-c2cc(F)c(N)cc2F)ccc2c3oc(CN)nc3c(=O)n(C3CC3)c12
InChIKey: LMBBHHVUJAMCLQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 396.4, ALogP 3.77, HBA 6, HBD 2, PSA 100.07, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C)C(C)C)c2=O)nc1
InChIKey: GYCNFUZSEJLGGX-MRXNPFEDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 564.67, ALogP 3.55, HBA 12, HBD 1, PSA 154.74, QED 0.3
Compound (SMILES): Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c([C@H]4C[C@H](O)C4)c(Cl)c32)c(F)cc1F
InChIKey: PJIUHKYBPMWXEK-LJGSYFOKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.78, ALogP 2.98, HBA 6, HBD 3, PSA 118.44, QED 0.58
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1C[C@@H](C)N(C)[C@@H](C)C1
InChIKey: LOONVQWRKJLEEG-IYBDPMFKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 475.57, ALogP 4.77, HBA 6, HBD 1, PSA 77.29, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DHUAZQQIMFDCLG-UAAZZGSWSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Substrate activity at ENT1 in human BXPC-3 cells assessed as inhibition of cell growth pretreated with ENT1 inhibitor nitrobenzylthioinosine for 5 mins measured after 72 hrs by SRB assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1087.19
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCCO)cc1
InChIKey: HWVGTQXSLHZEBX-HXCXSPQYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 426.56, ALogP 3.57, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): Cc1cc(CS(C)(=O)=O)cc(Nc2ncc(F)c(-c3ccc(F)c4ccoc34)n2)c1
InChIKey: AULDUFVLZQNYJD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged human CDK9/cyclin T1 expressed in insect cells using biotin Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.45, ALogP 4.76, HBA 6, HBD 1, PSA 85.09, QED 0.49
Compound (SMILES): CC(=O)Nc1cn2nc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccc2n1
InChIKey: ILYGPEBVLJGUSE-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.42, HBA 5, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3C[C@H]3[C@H]2CO)cc1)c1ccccc1
InChIKey: GILTVVKMAWERBC-VSGJOPEGSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 485.62, ALogP 4.82, HBA 5, HBD 3, PSA 73.16, QED 0.34
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4CCC(F)(F)CC4)CC3=O)cc2n1
InChIKey: INRQTZVYJYFHGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 595.72, ALogP 4.65, HBA 9, HBD 0, PSA 79.62, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-n2cc(CCCN3CCN(C)CC3)nn2)cc1
InChIKey: ZYXWMEJHCRIHHD-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 40060 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.56, ALogP 3.4, HBA 6, HBD 2, PSA 78.32, QED 0.6
Compound (SMILES): CN(c1cnccc1C(F)(F)F)c1ncnc2c1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: INLQJRUVWZVKQZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293-T-REx cells assessed as decrease in riluzole-induced calcium response preincubated for 5 min followed by riluzole stimulation by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 437.81, ALogP 2.96, HBA 7, HBD 1, PSA 90.9, QED 0.67
Compound (SMILES): CC(=O)NCc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: CKBZGVUMIUDAHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.5, ALogP 4.25, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): CCN(Cc1ccc(Cl)cc1)c1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: AYRUNBYNKCLGFI-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Inhibition of tracer K5 binding to NanoLuc-fused CASK (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.06, ALogP 4.25, HBA 6, HBD 2, PSA 90.46, QED 0.45
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cc(Cc2ccc(-c3ccncc3)cc2)c2cccn2n1
InChIKey: GFKKQNUBDNGYOP-RCZVLFRGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of recombinant human muscarinic M1 receptor co-expressing pCRE-Luc reporter gene in CHO cells assessed as stimulation of luciferase activity in presence of acetylcholine substrate measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 426.52, ALogP 4.02, HBA 5, HBD 2, PSA 79.52, QED 0.51
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccc2cncn2c1
InChIKey: HSBRXTBEKJPMLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.49, ALogP 3.05, HBA 6, HBD 2, PSA 80.55, QED 0.5
Compound (SMILES): Fc1c(-c2ccncc2)ccc2ncn(-c3ccc4c(c3)OCO4)c12
InChIKey: YUAKVMIYOHSBTO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin)
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 333.32, ALogP 3.96, HBA 5, HBD 0, PSA 49.17, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cc(OC)cc2c1-c1ccc(-c2ccccc2OC)nc1
InChIKey: WQNGTKHMDAQNEN-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 and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.49, ALogP 5.17, HBA 7, HBD 0, PSA 79.77, QED 0.36
Compound (SMILES): CC(C)N(Cc1nc(-c2ccco2)no1)C(=O)c1cc2ccccc2o1
InChIKey: LTARIMCWTVQGRU-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta 5
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.36, ALogP 4.13, HBA 6, HBD 0, PSA 85.51, QED 0.54
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br.Cl
InChIKey: CBRHYTYNUKLOBK-DDWIOCJRSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of GST-tagged recombinant human CDK1/GST-tagged human cyclin B expressed in Sf-9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.27, ALogP 1.42, HBA 7, HBD 4, PSA 130.23, QED 0.57
Compound (SMILES): CC[C@H](N)C(=O)N[C@]1(C#N)C[C@@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: LJIOTBMDLVHTBO-CUYJMHBOSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.62, ALogP 1.89, HBA 6, HBD 2, PSA 119.53, QED 0.62
Compound (SMILES): COc1ccc(C(c2ccccn2)n2nnc3ccccc32)cc1
InChIKey: GTHVDILDEHRLKX-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells co-transfected with pSELECT-zeo-Lucia and CYP1A1 assessed as induction of receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 3.47, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncc(F)cn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: VYXBVSXNLMECAK-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 399.3, ALogP 1.81, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): CC1Oc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ccc2N(C)C1=O
InChIKey: JSRHINWXQLPSBQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 363.42, ALogP 3.33, HBA 6, HBD 1, PSA 72.28, QED 0.77
Compound (SMILES): Cc1ccccc1COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: IUQDAOXKVMYAFQ-FQEVSTJZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 465.59, ALogP 4.72, HBA 5, HBD 2, PSA 91.76, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3cccc4cccnc34)nn2)cc1
InChIKey: QTGXPMJSEBIRGK-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse liver mitochondrial KMO by measuring the 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 376.44, ALogP 3.8, HBA 5, HBD 1, PSA 84.84, QED 0.59
Compound (SMILES): CC(C)CCc1cn(-c2ccc(NC(=O)Nc3cccc4cnccc34)cc2)nn1
InChIKey: BQCUURGLUITWTM-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 400.49, ALogP 5.05, HBA 5, HBD 2, PSA 84.73, QED 0.47
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)cc1
InChIKey: FTSOZLRZUPIBAC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.53, ALogP 5.6, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(C4CCN(CC(F)(F)F)CC4)c(C=O)nc32)ncc1C#N
InChIKey: OLZQDHRXJOXCLL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 546.55, ALogP 3.91, HBA 8, HBD 1, PSA 120.68, QED 0.39
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: RDGPIFCCGRDXMY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 receptor (unknown origin)
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 437.52, ALogP 4.24, HBA 5, HBD 0, PSA 58.81, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)SC[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCN(C)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: OOCLQBQRMOICQG-OLODFECESA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain assessed as reduction in p-nitoaniline release using Nalpha-benzoyl-L-arginine 4-nitroanilide hydrochloride as substrate measured after 1 hr
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 608.83, ALogP 4.1, HBA 6, HBD 2, PSA 98.82, QED 0.3
Compound (SMILES): CN1CCN(CCCCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc(Cl)cc5)cc4)C3=O)cc2)CC1
InChIKey: YVUNZLNYNJJXCJ-WMMMYUQOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate pretreated for 10 mins followed measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 592.16, ALogP 7.17, HBA 7, HBD 0, PSA 62.32, QED 0.17
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCOCCOCCN1C(=O)N(C)c3ccc(-c4c(C)noc4C)cc3C1c1ccccc1)C(=O)N2C
InChIKey: IBHDZYRRJGYTTD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide histone H4 (SGRGACKGGACKGLGAC-KGGAACKRHGSGSK-biotin) as substrate incubated for 15 mins followed by substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 780.93, ALogP 8.89, HBA 8, HBD 0, PSA 117.62, QED 0.11
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccc(-c4ccccc4)cc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: ZGLWNBTWHASRBV-JYIZQLJCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.131 nM (pChEMBL 9.880000114440918)
Descriptors: MW 897.05, ALogP 8.34, HBA 8, HBD 4, PSA 174.64, QED 0.09
Compound (SMILES): COc1ccccc1C1c2c(-c3cccnc3)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: LUVWMCGBEPFWOB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 449.47, ALogP 4.89, HBA 6, HBD 1, PSA 97.14, QED 0.41
Compound (SMILES): COc1ccc(-n2cc(-c3cncnc3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIKey: KCAHEPAVGYNJED-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.44, ALogP 4.86, HBA 6, HBD 1, PSA 90.13, QED 0.44
Compound (SMILES): CC1(N2CCC(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)COC1
InChIKey: QTCZGGNAWDYGIG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET based Lanthascreen assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 437.98, ALogP 4.35, HBA 6, HBD 0, PSA 48.11, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCN(c3cccc4ccsc34)CC2)cc1
InChIKey: ZSVBVTNJBYSDME-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 409.56, ALogP 4.45, HBA 5, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): C[C@H](CS)C(=O)N1CCCCC[C@@H]1C(=O)O
InChIKey: AKICLYTXRQJFDT-RKDXNWHRSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 245.34, ALogP 1.41, HBA 3, HBD 2, PSA 57.61, QED 0.74
Compound (SMILES): Oc1ccc(Cc2nnc3sc(-c4ccccc4)nn23)cc1
InChIKey: WVBGRKCXHSEQHF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu-Tyr as substrate preincubated for 10 mins followed by ATP addition by phosphoenolpyruvate/pyruvate kinase/lactate dehydrogenase coupled radiometric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.37, ALogP 3.15, HBA 6, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): Cc1nc(-c2cc(Cl)ccc2OC(F)F)c(NC(=O)c2cnn3cccnc23)[nH]1
InChIKey: LZEINUOJTQLYHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 418.79, ALogP 3.93, HBA 6, HBD 2, PSA 97.2, QED 0.51
Compound (SMILES): O=c1[nH]cc(-c2cc([C@H]3CC3(F)F)c(Cl)nn2)c(=O)[nH]1
InChIKey: GHFINTIJIZWNDC-ZCFIWIBFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 300.65, ALogP 1.3, HBA 4, HBD 2, PSA 91.5, QED 0.87
Compound (SMILES): O=C(O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: GUVNZKCDEKRDJY-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 642.58, ALogP 5.05, HBA 6, HBD 1, PSA 120.77, QED 0.21
Compound (SMILES): CCC(=O)Nc1cccc(-c2snc3cc(-c4ccc(N)c(OC)c4)cnc23)c1
InChIKey: HPNRRKNILGEJNW-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 404.5, ALogP 4.96, HBA 6, HBD 2, PSA 90.13, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)OC1CCC1
InChIKey: MFDDBZXAAAUINB-CQSZACIVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 397.45, ALogP 4.15, HBA 4, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): COC(=O)CNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: GPEUSHWTEKFXMA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 288.35, ALogP 1.96, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2nnc(-c3nccs3)s2)c(O)c2ccccc21
InChIKey: GRHWASHECCCIDY-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aures ParE using pBR322 DNA as substrate in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.46, ALogP 2.95, HBA 9, HBD 2, PSA 110, QED 0.55
Compound (SMILES): Cc1cccc(CN2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: JNGKBYVVZDDFBK-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.61, ALogP 4.76, HBA 4, HBD 1, PSA 77.92, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(COCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: YPSQOIGPBAPUFM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.66, ALogP 4.99, HBA 8, HBD 2, PSA 109.59, QED 0.38