lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3cc(F)ccc23)s1
InChIKey: LPQVMJBOZXWART-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-AURKA (residues Ser123 to Ser401) (unknown origin) expressed in Sf9 insect cells using tetra(-LRRASLG) peptide as substrate incubated for 90 mins by ATP Kinase Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 442.91, ALogP 5.18, HBA 6, HBD 3, PSA 91.83, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PHYFKUVLMXFFMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: Ki = 251.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.4, ALogP 3.53, HBA 5, HBD 0, PSA 77.28, QED 0.48
Compound (SMILES): CC(C)C(CN1CCOCC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: QOPIEBJDGZSTAY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.49, ALogP 4.41, HBA 3, HBD 1, PSA 45.33, QED 0.7
Compound (SMILES): CCOC(=O)[C@@H]1O[C@H]1C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: AFIYRNYNWQYKSR-DTHMXLAUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 20 hrs followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 649.12, ALogP 4.43, HBA 10, HBD 0, PSA 123.05, QED 0.21
Compound (SMILES): C#Cc1ccc(-c2cc3c(c(-c4cnc(OC)c(NS(C)(=O)=O)c4)c2)CNC3=O)cn1
InChIKey: NVDUBTDCHDNVCB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by HTRF assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.48, ALogP 2.42, HBA 6, HBD 2, PSA 110.28, QED 0.6
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)CC1CC#N
InChIKey: UAMGUBVJXVAZNT-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 2 hrs by HTRF assay
Measurement: IC50 = 14.92 nM (pChEMBL 7.829999923706055)
Descriptors: MW 694, ALogP 6.55, HBA 9, HBD 1, PSA 144.93, QED 0.14
Compound (SMILES): Cc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc12
InChIKey: FSRYXGSLNYBDRQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 495.41, ALogP 4.89, HBA 7, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: WYTLTUFDQVHRLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5CT from human 5-HT7R expressed in human HEK293 cells
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.99, ALogP 3.48, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: LHRUPLYFOKRTAO-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 by CRA
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.39, ALogP 2.39, HBA 5, HBD 0, PSA 69.93, QED 0.62
Compound (SMILES): CCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2cccs2)c2cccs2)n3CC)n1
InChIKey: NNEQZCDEUPWRRX-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT-15 cells assessed as inhibition of 14C acetate incorporation into fatty acids by microbeta scintillation counting analysis
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 509.62, ALogP 3.73, HBA 11, HBD 2, PSA 119.98, QED 0.33
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)c(Cl)c2)C1
InChIKey: BGYKVRJWWZNBTQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bak derived peptide from Bcl-xL (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 936.45, ALogP 9.68, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: VLSAWHWERCUCKB-HGUOCSJCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in HEK293 cells assessed as inhibition of glucogon-induced cAMP production
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 2972.29
Compound (SMILES): COc1ccc(OC)c(-n2cccc(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)c1
InChIKey: LBYUXTJGOGCNFI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 424.91, ALogP 5.3, HBA 6, HBD 0, PSA 53.35, QED 0.44
Compound (SMILES): COC[C@@H](C)n1cnnc1-c1cccc(NC(=O)c2cn(C)nc2OC)n1
InChIKey: ATCOLITULJJMES-LLVKDONJSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 371.4, ALogP 1.54, HBA 9, HBD 1, PSA 108.98, QED 0.67
Compound (SMILES): CCCCc1nc(=O)c(C(=O)N2CC[C@H](c3ccc(Cl)cn3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: KSQCOKRJNWPXJJ-INIZCTEOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 512.99, ALogP 3.98, HBA 8, HBD 1, PSA 106.78, QED 0.49
Compound (SMILES): NCC1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C1
InChIKey: RWZLXWPAWBIAIB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 404.37, ALogP 3.72, HBA 4, HBD 3, PSA 96.27, QED 0.44
Compound (SMILES): CC[C@H](C)Nc1cc2cc(C(=O)O)ccc2c2cnccc12
InChIKey: DJICRNXZCAQXPT-NSHDSACASA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(NC(=O)c3cccnc3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: JLWIAEYYTVFHMS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 577.69, ALogP 5.31, HBA 5, HBD 3, PSA 124.26, QED 0.25
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC(O)CC(=O)O)c(OC)c4)c3C)c2C)ccc1CNC(O)CC(=O)O
InChIKey: BQWJSGMLPKQJRG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 protein-protein interaction in human Jurkat cells overexpressing PD1 co-cultured with human Hep3B cells expressing PDL1 protein assessed as increase of TCR-mediated luminiscence measured after 6 hrs by NFAT reporter assay
Measurement: EC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 628.72, ALogP 5.09, HBA 8, HBD 6, PSA 157.58, QED 0.1
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5ccccc5F)c4)ccnc3c2)cc1
InChIKey: LXSCQGMBFODPHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 expressed in baculovirus expression system using 5-FAM-KRELVEPLTPSGEAPNQALLR-CONH2 substrate preincubated for 1 hr followed by ATP and substrate addition
Measurement: IC50 = 31.26 nM (pChEMBL 7.5)
Descriptors: MW 469.54, ALogP 6.25, HBA 5, HBD 1, PSA 71.95, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: WZNKFDLREDUFAM-QJVRGZEFSA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to 6His-tagged HMGB1 BoxA (unknown origin) incubated for 15 mins by MST analysis
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1260.38
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ncc(-c3ccc(C#N)cc3)c2O)nc1
InChIKey: HWIJDKSHKWCERJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of full length human N-terminal His-tagged/TEV cleavage fused PHD2 expressed in baculovirus infected insect cells using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 340.36, ALogP 1.92, HBA 7, HBD 1, PSA 108.87, QED 0.78
Compound (SMILES): Cl.NC1(C(=O)N[C@@H](C(=O)NO)c2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: IYIIYVCQNRFCBG-XFULWGLBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-Glo reagent based luminescence analysis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.45, ALogP 0.62, HBA 7, HBD 5, PSA 149.26, QED 0.31
Compound (SMILES): CS(=O)(=O)[O-].Cn1cc([C+](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21
InChIKey: PXFDXVREKLYKIR-UHFFFAOYSA-M
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to recombinant human N-terminal His-tagged Nur77-LBD (367 to 598 residues) expressed in Escherichia coli BL21 DE3 by surface plasmon resonance assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 403.43, ALogP 6.7, HBA 1, HBD 1, PSA 20.72, QED 0.32
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCNCC3)cc2)c1
InChIKey: NGBQRIOODLGVTA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 521.64, ALogP 3.16, HBA 8, HBD 2, PSA 105.68, QED 0.47
Compound (SMILES): CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)c5cn(C)c(=O)n(-c6ccc(F)cc6)c5=O)cc4)ncn3)CC2)CC1
InChIKey: YZTURFSBHYCCGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 657.71, ALogP 2.75, HBA 11, HBD 2, PSA 146.93, QED 0.31
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
InChIKey: CITWIBXKKHFDFM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full length USP7 (unknown origin)
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 425.92, ALogP 3.04, HBA 5, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)CC
InChIKey: HUNHKOCOXRQNLM-LEWJYISDSA-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 substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 399.58, ALogP 6.59, HBA 3, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: JUDXKNZMKCCTSY-WSZYKNRRSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome LMP7 using Ac-ANW-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.62, ALogP 0.06, HBA 7, HBD 3, PSA 146.44, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: UNYAARQIFVXNNL-DWKCODDLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome LMP7 using Ac-ANW-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.56, ALogP 0.94, HBA 6, HBD 2, PSA 117.34, QED 0.58
Compound (SMILES): O=C(CCCCCCCCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: FUEBHAJCPDIBKG-MGTFOJIVSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 1063.35
Compound (SMILES): CN(C)c1ccc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cc1
InChIKey: XXOZKOQBZDSJCB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 484.91, ALogP 6.76, HBA 6, HBD 2, PSA 65.97, QED 0.31
Compound (SMILES): O=C(Nc1cncc(OCC2CCN(Cc3ccccc3Cl)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: UEHKJGRQXQMNEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 520.03, ALogP 5.02, HBA 6, HBD 2, PSA 96.45, QED 0.41
Compound (SMILES): Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NC4CCC(F)(F)CC4)ccc3C)cnc2N)s1
InChIKey: NWOGAKBGRRKZPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by Kinase Glo luminescence kinase assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 479.58, ALogP 4.32, HBA 7, HBD 2, PSA 110.86, QED 0.56
Compound (SMILES): N#CCCn1cc(-n2c(-c3cccs3)cc3cnc4[nH]ccc4c32)cn1
InChIKey: CYCLMLGHCBIXRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.43, ALogP 4.35, HBA 6, HBD 1, PSA 75.22, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: BCIJIADGKCVCOI-XKIFMCPMSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1168.43
Compound (SMILES): COC[C@H](C)n1cnnc1-c1cccc(NC(=O)c2cn(C)nc2OC)n1
InChIKey: ATCOLITULJJMES-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.4, ALogP 1.54, HBA 9, HBD 1, PSA 108.98, QED 0.67
Compound (SMILES): O/N=C(/Nc1cccc(Cc2ccccc2)c1)c1ccc2occc2c1
InChIKey: HDIQDNKHSVITCK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.4, ALogP 5.27, HBA 3, HBD 2, PSA 57.76, QED 0.23
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Br)cc13)CCCCC2
InChIKey: MBSOQIYRYHESRL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 291.19, ALogP 3.85, HBA 2, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): COc1ccc(Cc2nc3c(-c4ccc(=O)n(C)c4)c(-c4ccccc4)nc(N)n3n2)nc1
InChIKey: KTEXNEUQDJNGIW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2bR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 62.46 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.48, ALogP 2.73, HBA 9, HBD 1, PSA 113.22, QED 0.45
Compound (SMILES): CC(C)Oc1cc(CCC(C)(C)N2Cc3cccc(F)c3C2)ccc1O
InChIKey: CZMKZNSLFDBBJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured by Patch-clamp assay
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 357.47, ALogP 5.05, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): Cc1nc2c([C@H](C)c3ccc(C(F)(F)F)cc3)nn(CCF)c2c(=O)[nH]1
InChIKey: NRNCNVFYSNFESE-SECBINFHSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: PDE2 Inhibition Assay: In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. Rhesus PDE2A3 was amplified from rhesus macaque brain cDNA (Biochain Institute, Hayward, Calif.) using primers based on human PDE2A sequence (accession NM_002599.3) where the forward primer containing a Kozak consensus was 5′-gccaccatggggcaggcatgtggc-3′ and the reverse primer was 5′-tcactcagcatcaaggctgca-3′. Amplification with Easy-A High-Fidelity PCR cloning enzyme (Stratagene, La Jolla, Calif.) was 95° C. for 2 minutes followed by thirty three cycles of 95° C. for 40 seconds, 52° C. for 30 seconds, and 72° C. for 2 minutes 48 seconds. Final extension was 72° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.3-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol. A consensus sequence was developed from multiple clones and then deposited into GenBank (EU812167). AD293 cells (Stratagene, La Jolla, Calif.) with 70-80% confluency were transiently transfected with rhesus PDE2A3/pcDNA3.3-TOPO using Lipofectamine 2000 according to manufacturer specifications (Invitrogen, Carlsbad, Calif.). Cells were harvested 48 hours post-transfection and lysed by sonication (setting 3, 10×5 sec pulses) in a buffer containing 20 mM HEPES pH 7.4, 1 mM EDTA and Complete Protease Inhibitor Cocktail Tablets (Roche, Indianapolis, Ind.). Lysate was collected by centrifugation at 75,000×g for 20 minutes at 4° C. and supernatant utilized for evaluation of PDE2 activity. The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product # R8139). IMAP® technology has been applied previously to examine the effects of phosphodiesterase inhibitors (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate. 100% inhibition is determined using a known PDE2 inhibitor, which can be any compound that is present at 5,000 times its Ki value in the assay described below, such as Bay 60-7550 (Ki-0.2 nM) at 1 μM concentration for 100% inhibition. Bay 60-7550 was obtained from Axxora via Fisher Scientific (cat# ALX-270-421-M025/cat#NC9314773). Put another way, any compound with Ki of 0.2 to about 2 nM could be used at 1 to 10 μM. 0% of inhibition is determined by using DMSO (1% final concentrations).
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 368.33, ALogP 3.57, HBA 4, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](CCCNC(=N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KNMXBMAPPRIYDH-BPTUYQQTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 718.9, ALogP 1.91, HBA 9, HBD 8, PSA 227.87, QED 0.06
Compound (SMILES): COc1cc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc(OC)c1OC.Cl
InChIKey: YPKZOIPHSHYWHJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.08318 nM (pChEMBL 10.079999923706055)
Descriptors: MW 428.49, ALogP 2.52, HBA 7, HBD 4, PSA 113.04, QED 0.37
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cnn(C)c1
InChIKey: WXWNPQSQCBBZMR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 392.25, ALogP 3.64, HBA 6, HBD 3, PSA 96.76, QED 0.47
Compound (SMILES): N#Cc1ccc(-n2nc(CCC(=O)O)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: BMFFSNVDXWHLII-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.24, ALogP 4.73, HBA 4, HBD 1, PSA 78.91, QED 0.69
Compound (SMILES): COc1cccc(C(=O)NCc2ccccc2CN2CCc3cc(OC)c(O)cc3C2)c1
InChIKey: QHGCDJHEAXDUFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.52, ALogP 3.9, HBA 5, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): COCCCOc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: UZMMDWDRHARBKK-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptosome incubated for 10 mins followed by [3H]DA addition and measured after 20 mins by TopCount scintillation counting method
Measurement: IC50 = 64.91 nM (pChEMBL 7.190000057220459)
Descriptors: MW 377.53, ALogP 3.44, HBA 5, HBD 1, PSA 51.16, QED 0.7
Compound (SMILES): O=C(c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1)N1CCNCC1
InChIKey: HVLWEFRZOIVUMI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.95, ALogP 3.87, HBA 6, HBD 2, PSA 83.04, QED 0.35
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc([N+](=O)[O-])c1ccncc12.[Na+]
InChIKey: UJAFFAKPJMFJKF-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 268.23, ALogP 2.99, HBA 4, HBD 1, PSA 93.33, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(O)c2ccc(O)cc2oc1=O
InChIKey: QNVIBTQCZJTMNA-ZDUSSCGKSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 78600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 406.44, ALogP 3.08, HBA 7, HBD 4, PSA 138.1, QED 0.56
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(Oc2ccccc2)c1
InChIKey: AMXAGYVXQINWAH-XKZIYDEJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 386.42, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2c1
InChIKey: LHPGCGRDVFMGGQ-QRUVEDRTSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.48, ALogP 1.54, HBA 9, HBD 3, PSA 124.06, QED 0.46
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC(C)(C)CC(C)(C)C)cc1
InChIKey: PFHPOBBAWLVQAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.65, ALogP 7.03, HBA 6, HBD 1, PSA 64.59, QED 0.3
Compound (SMILES): COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@@H]1CCCN(C(=N)N)C1
InChIKey: MRNGXYMKYHNMLV-GOTSBHOMSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.55, ALogP 2.28, HBA 4, HBD 3, PSA 108.51, QED 0.27
Compound (SMILES): CCN(CC)C(=O)CNc1ccc(S(N)(=O)=O)cc1
InChIKey: CEHPUVIITBFJTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 144.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 285.37, ALogP 0.61, HBA 4, HBD 2, PSA 92.5, QED 0.8
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(CCO)cc1)c1ccccc1
InChIKey: ZYDLSTYFDFDODX-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 406.51, ALogP 3.51, HBA 7, HBD 1, PSA 72.94, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccn2c(NC(C)(C)CC(C)(C)C)c(CCc3ccc(OC(C)C)cc3)nc2c1
InChIKey: LDKVPEOVWHHRQR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.7, ALogP 7.81, HBA 6, HBD 1, PSA 64.59, QED 0.25
Compound (SMILES): Nc1nc(Cl)c2c(n1)N(Cc1ccc3c(c1)OCO3)C(=O)C2
InChIKey: DWJMDRCODWBGEU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2996 nM (pChEMBL 5.519999980926514)
Descriptors: MW 318.72, ALogP 1.53, HBA 6, HBD 1, PSA 90.57, QED 0.84
Compound (SMILES): Cc1c(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIKey: GQMUEWFCLRKSRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped- flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 373.43, ALogP 2.75, HBA 4, HBD 3, PSA 114.43, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: IHSFWCVWODWNKH-BYUHOVPXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 568.69, ALogP 3.55, HBA 7, HBD 4, PSA 136.4, QED 0.18
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)c(Cl)c2Cl)c1
InChIKey: BWVVXJGGTAVJTR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 uM of bilirubin by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 331.58, ALogP 4.92, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C1c2ccc(-c3ccncc3)cc2OCCN1Cc1cccc(C(F)(F)F)c1
InChIKey: ROEGBPGDMIUDQS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of wild type partial length human ROCK1 (M1 to R415 residues) expressed in mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 1964 nM (pChEMBL 5.710000038146973)
Descriptors: MW 398.38, ALogP 4.8, HBA 3, HBD 0, PSA 42.43, QED 0.64
Compound (SMILES): COCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: IFGDZDURLXFFFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX-1 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.5, ALogP 1.82, HBA 8, HBD 2, PSA 115.18, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: QFBCVMYUIKAAOM-ADKRDUOOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 712.57, ALogP 9.57, HBA 5, HBD 1, PSA 88.96, QED 0.19
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6ncccc6c5=O)cc4)CC3)c2c1
InChIKey: FGYLPIJGSRWQAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT1a (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 502.62, ALogP 4.88, HBA 6, HBD 1, PSA 80.95, QED 0.32
Compound (SMILES): COc1ccc(CCCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1
InChIKey: WXPMEUHQDXJHAB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 12330 nM (pChEMBL 4.909999847412109)
Descriptors: MW 458.61, ALogP 6.53, HBA 6, HBD 1, PSA 64.59, QED 0.32
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NN)[C@H]1NC(C)=O
InChIKey: XWXSSLIMXVSEKN-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 342.4, ALogP 0.02, HBA 5, HBD 5, PSA 142.78, QED 0.25
Compound (SMILES): O=C(NC1CCOCC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: MLEMAYBWCXSCBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.96, ALogP 5.53, HBA 6, HBD 2, PSA 68.18, QED 0.4
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccncc3)c(=O)oc2c1
InChIKey: HKHLUERDMFLXHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.39, ALogP 4.22, HBA 4, HBD 1, PSA 63.33, QED 0.54
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4cccnc4)c(=O)oc3c2)CCCC1
InChIKey: FRPOEPNUGOBAOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.51, ALogP 5.79, HBA 4, HBD 0, PSA 52.33, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)c(F)c2)cc1F
InChIKey: YWNLDWKYAQWZCA-IYBDPMFKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 361.41, ALogP 4.79, HBA 4, HBD 0, PSA 30.82, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIKey: PSNOHNLMFVXQBG-NKXNKCPCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1527.8
Compound (SMILES): Cn1c(=O)c(-c2ccc(O)cc2)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: YISXPUJRNVVHRT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.47, ALogP 2.85, HBA 8, HBD 2, PSA 114.18, QED 0.52
Compound (SMILES): COc1cccc(-c2nnc(S)[nH]2)c1
InChIKey: RTTMZCCBDAJGRW-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 207.26, ALogP 1.77, HBA 4, HBD 2, PSA 50.8, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(C(=O)CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IXNITWKSBQOFJP-SIDQARSZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 902.11, ALogP 0.17, HBA 12, HBD 9, PSA 280.52, QED 0.06
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(C#N)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CO1)c1ccccc1
InChIKey: WAIWNRUDVDWHHE-QYZOEREBSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated for 1 hr by TR-FRET assay
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 406.44, ALogP 0.59, HBA 5, HBD 3, PSA 123.62, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2cc(=O)[nH]c(N3C[C@H]4C[C@H]4[C@@H]3Cc3ccccc3)n2)CCO1
InChIKey: KREZBWKMMRSYDH-DDBAPUKQSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 366.46, ALogP 2.06, HBA 5, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)NCCC(=O)NCCC(=O)NC(CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: RMVQFCXJZYUTIY-HVXKXNQYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1931.2
Compound (SMILES): O/N=C(/Nc1ccc(Cl)c(F)c1)c1ccc2occc2c1
InChIKey: GXGLWKAENPSPRB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 304.71, ALogP 4.47, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: KMVHNMPETPMFRJ-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 381.39, ALogP 4.17, HBA 6, HBD 0, PSA 65.2, QED 0.53
Compound (SMILES): NC(=O)Cn1nnc2ccc(-c3c[nH]c4ccccc34)cc21
InChIKey: ARANKMFLRVYAIW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 291.31, ALogP 2.06, HBA 4, HBD 2, PSA 89.59, QED 0.61
Compound (SMILES): CN1CCN(c2nc(N)nc(CCCOc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: KMUZKNVEBOWVLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 397.31, ALogP 2.52, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)cc1
InChIKey: HEXCJTCNHZSFQB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.34, ALogP 6.21, HBA 3, HBD 2, PSA 70.25, QED 0.32
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccncc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: DWFDADABQIDXBP-VJBMBRPKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 490.65, ALogP 4.92, HBA 7, HBD 2, PSA 96.17, QED 0.49
Compound (SMILES): CCc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1Oc1cc(NC)ncn1
InChIKey: HIDNWDLAKWPSAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-TNNI3K expressed in HEK-MSR2 cells assessed as reduction in TNNI3K autophosphorylation preincubated for 30 mins followed by pervanadate addition and measured after 20 mins by DELFIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.86, ALogP 6.19, HBA 5, HBD 3, PSA 88.17, QED 0.4
Compound (SMILES): COc1ccc2nc(SC)n(CCNC(C)=O)c2c1
InChIKey: SWMZGIRIHACCTN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 279.37, ALogP 1.9, HBA 5, HBD 1, PSA 56.15, QED 0.85
Compound (SMILES): O=C(c1ccncc1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: YIQYXRLMSSLCMB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.49, ALogP 2.93, HBA 8, HBD 3, PSA 127.34, QED 0.41
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc(C(CC#N)c2ccccc2)n1
InChIKey: VNDFNWCIDFFJRA-FCWJDDEISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 390.44, ALogP 1.86, HBA 5, HBD 2, PSA 104.11, QED 0.78
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCCNCC1
InChIKey: JNRZTHXAPWDTFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin)
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): CN1CCC(CC(=O)Nc2cc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)cc3)ccn2)CC1
InChIKey: URJHRMXSWREGLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 605.7, ALogP 5.47, HBA 8, HBD 2, PSA 122.63, QED 0.27