lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild-type human partial length DDR2 (V555 to E855 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F
InChIKey: YZCUMZWULWOUMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 404.44, ALogP 4.35, HBA 6, HBD 2, PSA 87.96, QED 0.64
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.53, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): CCc1nc2c(N3CCNCC3)nccc2n1S(=O)(=O)c1cccc(Cl)c1
InChIKey: GATDTMAYFGZGAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by LANCE ultra cAMP detection assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.91, ALogP 2.29, HBA 7, HBD 1, PSA 80.12, QED 0.72
Compound (SMILES): CCC(c1nc2ncc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1
InChIKey: SJAZDAYYSBXTSI-MVVMVCHASA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of recombinant human CYP2C8
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 472.94, ALogP 7.65, HBA 3, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCN4CCN(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)CC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRXWFCPDAPVERE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor expressed in CHO-K9 cells assessed as unspecific binding at Kd incubated in dark at 22 degree C for 2 hrs in presence of atropine by FACSCalibur flow cytometric saturation binding study relative to control
Measurement: Kd = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 931.15, ALogP 5.83, HBA 10, HBD 2, PSA 147.75, QED 0.08
Compound (SMILES): O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: ACJMZWDXPVFOLG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition by liquid scintillation counting method
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 622.36, ALogP 5.42, HBA 7, HBD 1, PSA 93.95, QED 0.28
Compound (SMILES): O=C(NCc1ncccc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: LMGSSYZDNYAASB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 604.13, ALogP 4.24, HBA 6, HBD 1, PSA 113.51, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(F)cc23)cc1
InChIKey: FNXJKKUKSKUSPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human C-terminal 6His-tagged AChE (Glu32 to Leu614 residues) expressed in CHO cells using acetylthiocholine iodide as substrate preincubated for 5 mins measured after 15 mins by DTNB reagent based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 347.35, ALogP 4.39, HBA 4, HBD 3, PSA 74.25, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccccc3)s2)cc1
InChIKey: UEVKJYBSYSNIQJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cell membranes incubated for 60 mins by radioligand competition assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 530.61, ALogP 6.44, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)c(F)cc2F)CC1
InChIKey: ZYNSPVDHQWDCDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.51, ALogP 5.56, HBA 4, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: OTJOBCMTWIFWOC-UFYCRDLUSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells assessed as Me2RCC1 level at 2 uM pre-incubated for 10 mins before RCC1 substrate addition and measured after 15 mins by Western blot analysis relative to control
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.65, ALogP -1.23, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): Cc1c(-c2ccc(F)cc2)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: GIIQJQXIDJSXLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Partial agonist activity at human CB1R expressed in CHO cell membranes after 90 mins by [35S]GTPgammaS assay
Measurement: EC50 = 119.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.53, ALogP 5.6, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): CN1CCC(CNC2=NC(=O)/C(=C/c3csc(-c4ccc(OC(F)(F)F)cc4)n3)S2)CC1
InChIKey: XPNXJUTYEUAHQN-YVLHZVERSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 482.55, ALogP 4.61, HBA 7, HBD 1, PSA 66.82, QED 0.63
Compound (SMILES): Nc1nc(-c2ccc(OCCNCCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: RLIDXFVLGVQXNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki = 794.7 nM (pChEMBL 6.099999904632568)
Descriptors: MW 545.63, ALogP 1.99, HBA 10, HBD 3, PSA 159.63, QED 0.22
Compound (SMILES): NC(=O)c1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1
InChIKey: JNYWLVWHCGXRPJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 480.41, ALogP 3.49, HBA 5, HBD 4, PSA 142.86, QED 0.33
Compound (SMILES): c1n[nH]cc1-c1ccc2occ(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2n1
InChIKey: AEZGFPSIGMHTQV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human full length recombinant DYRK2 using casein substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 395.51, ALogP 6.35, HBA 3, HBD 1, PSA 54.71, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1
InChIKey: JCIIJLGOZRZKPD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length human MEK4 (Carna Biosciences) was measured using the ADP-Glo assay (Promega) with 3 μM recombinant full-length human p38α (MAPK14). The concentration of ATP used for high throughput screening was 3 μM (equal to the ATP KM value for MEK4). For ATP competition studies, the ATP concentration was varied (1, 4, 12, or 45 μM). Standard ADP-Glo assay buffer contained 25 mM Tris-HCl, 5 mM beta-glycerophosphate, 2 mM dithiothreitol (DTT), 0.1 mM Na3VO4, and 10 mM MgCl2 at pH 7.5. Triton X-100 was added at a final concentration of 0.01% (w/v) for the aggregation studies. For MEK family profiling, recombinant active full-length human MEK1, 2, 3, 4, 5, 6, and 7 (Carna Biosciences) were used together with 3 μM recombinant full-length substrates. p38α was used for MEK3, 4, and 6. Jnk1B (MAPK8) was used for MEK4 and 7. Erk2 (MAPK1) was used for MEK1 and 2. Erk5 (MAPK7) was used for MEK5. All reactions included 0.6 μM ATP, a concentration that was at least 2-fold below the empirically determined ATP KM values for all MEKs.
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 256.24, ALogP 3.07, HBA 2, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: UEXTVLKDFZEPMH-PAEMJXPASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ncc2N)C[C@@H](O)[C@]1(C)O
InChIKey: MQJKFTSCVWNMCE-KKJNKLJWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.49, ALogP 3.28, HBA 7, HBD 4, PSA 134.25, QED 0.46
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2
InChIKey: IFBOJVNFJCLRIC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.53, ALogP 4.16, HBA 9, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): CCOC[C@H](COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PWIBLZZVGUIXAU-SXOMAYOGSA-N
Target: G protein-coupled receptor 34b (SINGLE PROTEIN), Danio rerio
UniProt: B0S6P9
Assay: Agonist activity at zebrafish GPR34 type b 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 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 617.59, ALogP 4.48, HBA 10, HBD 3, PSA 173.07, QED 0.13
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(C(=O)c4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: DOWXJKCQWFHDRU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Affinity Biochemical interaction (HTFR assay) EUB0000721a AKT1
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 610.67, ALogP 5.5, HBA 6, HBD 3, PSA 132.95, QED 0.21
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CN(C(=O)/C=C/CN(C)C)CC3)nc1-c1cnn(C(C)C)c1
InChIKey: ITYQAIVKIUCNTN-VOTSOKGWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 D835Y mutant (564 to end residues) using EAIYAAPFAKKK as substrate at 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 459.6, ALogP 3.98, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of C-terminal NanoLuc-fused full length FLT3 K663Q mutant (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.53, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): CCC(c1nc2ncc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1
InChIKey: SJAZDAYYSBXTSI-MVVMVCHASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 472.94, ALogP 7.65, HBA 3, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccccc3)s2)cc1
InChIKey: UEVKJYBSYSNIQJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1A receptor measured by radioligand-based affinity assay
Measurement: Ki = 9.56 nM (pChEMBL 8.020000457763672)
Descriptors: MW 530.61, ALogP 6.44, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)c(F)cc2F)CC1
InChIKey: ZYNSPVDHQWDCDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.51, ALogP 5.56, HBA 4, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: OTJOBCMTWIFWOC-UFYCRDLUSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells assessed as Me2RCC1 level at 10 uM pre-incubated for 10 mins before RCC1 substrate addition and measured after 15 mins by Western blot analysis relative to control
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 532.65, ALogP -1.23, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): Cc1c(-c2ccc(F)cc2)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: GIIQJQXIDJSXLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2R expressed in CHO cell membranes after 90 mins by [35S]GTPgammaS assay
Measurement: EC50 = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 450.53, ALogP 5.6, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): Nc1nc(-c2ccc(OCCNCCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: RLIDXFVLGVQXNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cell membrane assessed as reduction in NECA-stimulated AMP level by GloSensor CAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.63, ALogP 1.99, HBA 10, HBD 3, PSA 159.63, QED 0.22
Compound (SMILES): NC(=O)c1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1
InChIKey: JNYWLVWHCGXRPJ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 480.41, ALogP 3.49, HBA 5, HBD 4, PSA 142.86, QED 0.33
Compound (SMILES): c1n[nH]cc1-c1ccc2occ(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2n1
InChIKey: AEZGFPSIGMHTQV-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 395.51, ALogP 6.35, HBA 3, HBD 1, PSA 54.71, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1
InChIKey: JCIIJLGOZRZKPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length human MEK4 (Carna Biosciences) was measured using the ADP-Glo assay (Promega) with 3 μM recombinant full-length human p38α (MAPK14). The concentration of ATP used for high throughput screening was 3 μM (equal to the ATP KM value for MEK4). For ATP competition studies, the ATP concentration was varied (1, 4, 12, or 45 μM). Standard ADP-Glo assay buffer contained 25 mM Tris-HCl, 5 mM beta-glycerophosphate, 2 mM dithiothreitol (DTT), 0.1 mM Na3VO4, and 10 mM MgCl2 at pH 7.5. Triton X-100 was added at a final concentration of 0.01% (w/v) for the aggregation studies. For MEK family profiling, recombinant active full-length human MEK1, 2, 3, 4, 5, 6, and 7 (Carna Biosciences) were used together with 3 μM recombinant full-length substrates. p38α was used for MEK3, 4, and 6. Jnk1B (MAPK8) was used for MEK4 and 7. Erk2 (MAPK1) was used for MEK1 and 2. Erk5 (MAPK7) was used for MEK5. All reactions included 0.6 μM ATP, a concentration that was at least 2-fold below the empirically determined ATP KM values for all MEKs.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 256.24, ALogP 3.07, HBA 2, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: UEXTVLKDFZEPMH-PAEMJXPASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2
InChIKey: IFBOJVNFJCLRIC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.53, ALogP 4.16, HBA 9, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): CCOC[C@H](COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PWIBLZZVGUIXAU-SXOMAYOGSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 617.59, ALogP 4.48, HBA 10, HBD 3, PSA 173.07, QED 0.13
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of C-terminal NanoLuc-fused full length FLT3 D835Y mutant (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.53, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): CCC(c1nc2ncc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1
InChIKey: SJAZDAYYSBXTSI-MVVMVCHASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 472.94, ALogP 7.65, HBA 3, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: OTJOBCMTWIFWOC-UFYCRDLUSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells assessed as Me2RCC1 level at 10 uM pre-incubated for 0 mins before RCC1 substrate addition and measured after 15 mins by Western blot analysis relative to control
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 532.65, ALogP -1.23, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): c1n[nH]cc1-c1ccc2occ(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2n1
InChIKey: AEZGFPSIGMHTQV-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 395.51, ALogP 6.35, HBA 3, HBD 1, PSA 54.71, QED 0.44
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: UEXTVLKDFZEPMH-PAEMJXPASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR-alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2
InChIKey: IFBOJVNFJCLRIC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.53, ALogP 4.16, HBA 9, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): CCOC[C@H](COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PWIBLZZVGUIXAU-SXOMAYOGSA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 617.59, ALogP 4.48, HBA 10, HBD 3, PSA 173.07, QED 0.13
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of C-terminal NanoLuc-fused full length DDR1 (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.53, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): CCC(c1nc2ncc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1
InChIKey: SJAZDAYYSBXTSI-MVVMVCHASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 472.94, ALogP 7.65, HBA 3, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: OTJOBCMTWIFWOC-UFYCRDLUSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Binding affinity to recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) by ITC assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 532.65, ALogP -1.23, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): c1n[nH]cc1-c1ccc2occ(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2n1
InChIKey: AEZGFPSIGMHTQV-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H422
Assay: Inhibition of human recombinant HIPK3 using myelin substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 395.51, ALogP 6.35, HBA 3, HBD 1, PSA 54.71, QED 0.44
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: UEXTVLKDFZEPMH-PAEMJXPASA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2
InChIKey: IFBOJVNFJCLRIC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.53, ALogP 4.16, HBA 9, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): CCOC[C@H](COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PWIBLZZVGUIXAU-SXOMAYOGSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 617.59, ALogP 4.48, HBA 10, HBD 3, PSA 173.07, QED 0.13
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of C-terminal NanoLuc-fused full length p38beta (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.53, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: OTJOBCMTWIFWOC-UFYCRDLUSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VVY1
Assay: Binding affinity to recombinant human full-length His6-tagged NTMT2 by ITC assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 532.65, ALogP -1.23, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: UEXTVLKDFZEPMH-PAEMJXPASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ER
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of C-terminal NanoLuc-fused full length non-phosphorylated ABL1 (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.53, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: UEXTVLKDFZEPMH-PAEMJXPASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PR
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of C-terminal NanoLuc-fused full length ZAK (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.53, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: UEXTVLKDFZEPMH-PAEMJXPASA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human TR
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of C-terminal NanoLuc-fused full length DDR2 (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKA (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.53, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: UEXTVLKDFZEPMH-PAEMJXPASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Mitogen-activated protein kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6R4
Assay: Inhibition of C-terminal NanoLuc-fused full length MAP3K4 (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.53, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Inhibition of C-terminal NanoLuc-fused full length EPHA1 (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.53, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
Assay: Inhibition of C-terminal NanoLuc-fused full length STK11 (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.53, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of C-terminal NanoLuc-fused full length FGFR3 G697C mutant (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.53, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of C-terminal NanoLuc-fused full length non-phosphorylated ABL1 Q252H mutant (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@H](C)C(=O)O)cc2OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: CEDOVDFAPKPYNH-CQSZACIVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 583.47, ALogP 4.86, HBA 6, HBD 4, PSA 150.06, QED 0.36
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(S(C)(=O)=O)c2)n1
InChIKey: PPJCWIBZYANFBE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 374.4, ALogP 2.83, HBA 7, HBD 1, PSA 94.07, QED 0.73
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: SQTQEWRATPPDHW-QRFGUKROSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 793.9, ALogP 0.53, HBA 9, HBD 9, PSA 282.08, QED 0.09
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCC(N)CC2)[C@@H](O)[C@H]1O
InChIKey: ANWLABNDQPZDDU-SDBHATRESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.4, ALogP -1.55, HBA 10, HBD 4, PSA 148.57, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: WCOXMLFEWOILDZ-PDDLMNHVSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 548.66, ALogP 4.82, HBA 6, HBD 2, PSA 113.01, QED 0.48
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1ccccc1
InChIKey: HOCVLCJJIZGFQK-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 373.4, ALogP 3.56, HBA 7, HBD 2, PSA 104.92, QED 0.57
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CNCCN(C)C)cc1
InChIKey: YAJHJVVBPXBWIT-GHXNOFRVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.64, ALogP 5.12, HBA 7, HBD 1, PSA 61.42, QED 0.24
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: PDJSBAOCILQASK-ROUUACIJSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin in human SW480 cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 560.59, ALogP -0.64, HBA 7, HBD 8, PSA 235.91, QED 0.11
Compound (SMILES): CN1CCN(c2cccc([C@H](CC(=O)O)C(=O)N3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)CC1
InChIKey: QEDWYURCTRDSED-RLWLMLJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 505.66, ALogP 3.23, HBA 6, HBD 2, PSA 89.01, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FIQKPIGOFVCVTG-PIJHVLQJSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -80 mV holding potential preincubated for 5 mins followed by Ach stimulation by two electrode voltage-clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1811.04
Compound (SMILES): Clc1cccc(CCSc2ncnc3[nH]cnc23)c1
InChIKey: SCWWIAUMSPJKBG-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 290.78, ALogP 3.34, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
InChIKey: UELYDGOOJPRWGF-CUWIOODTSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant human GST-tagged CDK1/cyclin B expressed in Sf9 cells using histone 3S as substrate incubated for 10 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.45, ALogP 3.96, HBA 7, HBD 3, PSA 108.19, QED 0.61
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc(C)cc4)CO3)c2c1
InChIKey: LTAIYJYCNFSYJU-UILWBTOOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 406.48, ALogP 3.66, HBA 5, HBD 1, PSA 69.68, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NCCCN2CCOCC2)cc1-c1ccc(F)c(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(F)cc2)c1F
InChIKey: IIBICTBSQKVFDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 3689 nM (pChEMBL 5.429999828338623)
Descriptors: MW 620.63, ALogP 4.76, HBA 6, HBD 4, PSA 128.45, QED 0.19
Compound (SMILES): Cc1nc(N)ccc1-c1nc(Oc2ccc(C(=O)N(C)C)cc2)nc(N2CCOCC2)n1
InChIKey: RWSVVVRTFFBYDT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 435.49, ALogP 2.15, HBA 9, HBD 1, PSA 119.59, QED 0.64
Compound (SMILES): Cc1nnc(-c2ccc(Nc3cc(C)c4ncn(CC5CC5)c4n3)nc2)o1
InChIKey: ZOHMSPFZPHPQOZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.41, ALogP 3.65, HBA 8, HBD 1, PSA 94.55, QED 0.58
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1C(=O)C[C@H]2c1ccc(F)cc1
InChIKey: FRIPBZOYTLTWMD-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.49, ALogP 4.02, HBA 9, HBD 2, PSA 106.85, QED 0.45
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(CC(=O)O)C3CCCCC3)c(=O)[nH]c12
InChIKey: DLUMOHMZOXFGIP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 524.55, ALogP 3.88, HBA 6, HBD 5, PSA 151.83, QED 0.28
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H]2CC3(CC3)CN2c2ncnc3[nH]cnc23)n1Cc1ccccc1
InChIKey: TXMHKVZADMYDBX-IBGZPJMESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 467.51, ALogP 3.98, HBA 7, HBD 1, PSA 92.59, QED 0.43
Compound (SMILES): COC(=O)c1ccc(-c2cccc(C3N(C(=O)OC(C)(C)C)CCC34C(=O)Nc3ccccc34)c2)cc1S(C)(=O)=O
InChIKey: CSIIUZYJPVSIJG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.708 nM (pChEMBL 9.149999618530273)
Descriptors: MW 576.67, ALogP 5.12, HBA 7, HBD 1, PSA 119.08, QED 0.43
Compound (SMILES): FC(F)(F)c1cc(Nc2ccc(-n3cnc(Cl)c3)nc2)nc2c1ncn2C1CC1
InChIKey: DYUFJVHWJYWILF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.8, ALogP 4.76, HBA 7, HBD 1, PSA 73.45, QED 0.52
Compound (SMILES): CC[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@H]2C)n1
InChIKey: OJZHUKKBXRODNV-OLZOCXBDSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.76
Compound (SMILES): CCCCCN(C)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O
InChIKey: AMZRICVWDUXVKG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 468.53, ALogP 4.28, HBA 5, HBD 4, PSA 114.53, QED 0.33
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1/C(=N/O)C[C@H]2c1ccc(F)cc1
InChIKey: IPNFBSNZTPJANP-ZMFPSQLTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.5, ALogP 4.01, HBA 10, HBD 3, PSA 122.37, QED 0.28