lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2)o1
InChIKey: ZAHMHTIXSMDEAW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 542.6, ALogP 4.08, HBA 10, HBD 3, PSA 155.12, QED 0.21
Compound (SMILES): CC(C)(C)N(CC(=O)O)Nc1nc(-c2c[nH]c3ncccc23)ncc1F
InChIKey: NQCPIBRYRQXBPG-UHFFFAOYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to recombinant Influenza A virus polymerase PB2 cap-binding domain (318 to 413 residues) assessed as dissociation constant by ITC method
Measurement: Kd = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 358.38, ALogP 2.67, HBA 6, HBD 3, PSA 107.03, QED 0.6
Compound (SMILES): CCCn1nnc2cc(-c3cc(-c4ccncc4)c(C#N)c(N)n3)ccc21
InChIKey: QQFWZTSGYVSXKT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibiton of human CYP17A1 C17, 20 lyase activity in human H295R cells using 17alpha-hydroxypregnenolone as substrate by HPLC based UV detector analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.41, ALogP 3.42, HBA 7, HBD 1, PSA 106.3, QED 0.6
Compound (SMILES): CC(C)(O)c1cc2nn(CCS(C)(=O)=O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: OQAMEEFUUFJZRS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Ambit kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.47, ALogP 2.97, HBA 7, HBD 2, PSA 114.18, QED 0.57
Compound (SMILES): Cc1cc(N2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: HTEQZDVLOXPREQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 1377 nM (pChEMBL 5.860000133514404)
Descriptors: MW 450.41, ALogP 4.54, HBA 4, HBD 1, PSA 87.15, QED 0.68
Compound (SMILES): O=C(c1cnc2cc(-c3ccc(Cl)cc3)nn2c1)c1c(O)ccc([N+](=O)[O-])c1O
InChIKey: QUPCVAKGYXPPPI-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (32 to 505 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by FP assay
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.77, ALogP 3.6, HBA 8, HBD 2, PSA 130.86, QED 0.3
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@@H]2CCCN(C3CCC3)C2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: XWCHQOIWKADGEE-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin induced PMA-differentiated human THP-1 cells assessed as reduction in TNFalpha level measured after 3 hrs
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 462.02, ALogP 3.62, HBA 7, HBD 1, PSA 71.64, QED 0.63
Compound (SMILES): O=C1NC(NC2CCNC2=O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: UZUFLDRZLTUMAC-WZUFQYTHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.37, ALogP 0.6, HBA 6, HBD 3, PSA 95.48, QED 0.7
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3n2)C(=O)N1
InChIKey: PPZINUUIYSVIGC-AISSWFOISA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2cccc(C(F)(F)F)c2)s1)NO
InChIKey: CZFJBBQCEONBIJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 53.26 nM (pChEMBL 7.269999980926514)
Descriptors: MW 415.44, ALogP 4.01, HBA 5, HBD 3, PSA 91.32, QED 0.33
Compound (SMILES): Nc1nnc(CC[Se][Se]CCc2nnc(N)s2)s1
InChIKey: FHJUZCOVAAMBTD-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.28
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LRVVKLCNAWNZES-QJUJILNVSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 404.68, ALogP 6.58, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2ncc(C)c(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)cc1
InChIKey: YOUJBEUMZUGRMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 511.65, ALogP 3.99, HBA 8, HBD 5, PSA 137.14, QED 0.2
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)NCCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: SAAVSPULBSDEOY-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 7.06 nM (pChEMBL 8.149999618530273)
Descriptors: MW 656.67, ALogP 5.29, HBA 9, HBD 3, PSA 127.47, QED 0.23
Compound (SMILES): CC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc3c(c2)nnn3C)n1
InChIKey: RFCIBGIZWIHRMR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 327.35, ALogP 2.84, HBA 8, HBD 2, PSA 110.8, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KUPKENZACMICGA-HAQFKNNNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1693.13
Compound (SMILES): O=C1NC(N[C@H]2c3ccccc3C[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BULHRWBHKAVJMT-SRVMLKLISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 2.37, HBA 6, HBD 3, PSA 86.61, QED 0.6
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccc(C(F)(F)F)cc4Cl)C3)C[C@H]2N1
InChIKey: RNRJERHACBDJTL-CVEARBPZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL pretreated for 15 mins followed by 2-AG addition and measured after 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.84, ALogP 2.27, HBA 4, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3ccc(OCCN4CCOCC4)cc3)c2)cc1
InChIKey: FIRDMYGUQVUYTP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 476.53, ALogP 2.51, HBA 7, HBD 3, PSA 113.02, QED 0.32
Compound (SMILES): C[C@](O)(Cn1cc2c(C(F)(F)F)cccc2n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QYIXDPLKFRUYHN-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 12325 nM (pChEMBL 4.909999847412109)
Descriptors: MW 456.35, ALogP 4.34, HBA 5, HBD 2, PSA 90.94, QED 0.57
Compound (SMILES): Fc1cc(F)cc(CNc2cnc3[nH]cc(-c4ccc5ccccc5c4)c3c2)c1
InChIKey: GLUXLWAESKAZRK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.42, ALogP 6.27, HBA 2, HBD 2, PSA 40.71, QED 0.38
Compound (SMILES): FC(F)c1nnc(-c2cnc(NCc3ccccc3)nc2)o1
InChIKey: AWVDCEAYEQNKPT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 303.27, ALogP 3.08, HBA 6, HBD 1, PSA 76.73, QED 0.78
Compound (SMILES): COc1ccc(N2CC(=O)N(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: HBMMMUXNOKFUNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 426.47, ALogP 3.52, HBA 5, HBD 1, PSA 96.38, QED 0.68
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3C[C@@H](C)N[C@@H](C)C3)CC4)nc2N1C1CCCC1
InChIKey: LBAXGISUFHVKPW-JXALWOEJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes preincubated for 5 mins followed by NADPH addition and measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 576.75, ALogP 3.3, HBA 9, HBD 2, PSA 106.17, QED 0.51
Compound (SMILES): CC(C)(O)Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4C[C@H]5CC[C@@H](C4)N5)n3)ccc2c1=O
InChIKey: FSNUAOCGRWZKRH-PIIMJCKOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 2019 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.54, ALogP 4.02, HBA 8, HBD 4, PSA 104.1, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)cn1
InChIKey: JHHYDBMDOANLJV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.45, ALogP 4.25, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1N1CC2(COC2)C1
InChIKey: MNPWWISJEGVYMJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 346.43, ALogP 3.59, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)nc2c(-c3cccc([N+](=O)[O-])c3)c(C(F)(F)F)[nH]n12
InChIKey: PJNJSVMBMDESLB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant C-terminal Histidine tagged TYK2 JH2 (564 to 876 residues) expressed in Sf9 cells by chromatography method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 400.32, ALogP 4.28, HBA 5, HBD 1, PSA 93.3, QED 0.41
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(C(F)(F)F)cc1
InChIKey: IROJCVDCSHXEAK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 601.59, ALogP 4.26, HBA 9, HBD 3, PSA 155.39, QED 0.22
Compound (SMILES): CCOc1ccc(Cc2nc3cc(O)ccc3n2CCC(C)C)cc1
InChIKey: HKQZAYMNLFAQOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Pseudo-irreversible inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.45, ALogP 4.78, HBA 4, HBD 1, PSA 47.28, QED 0.67
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)nc(I)nc21
InChIKey: JKWBJAPOWMKHMQ-MBNYWOFBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at PPARdelta LBD (unknown origin) assessed as increase in fluorescein labeled SMRT-ID2 corepressor peptide requirement by TR-FRET assay
Measurement: EC50 = 16320 nM (pChEMBL 4.789999961853027)
Descriptors: MW 517.78, ALogP 2.53, HBA 8, HBD 3, PSA 96.09, QED 0.35
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc(-c2cnn(-c3ccc(C(F)(F)F)cc3)c2)c1
InChIKey: LBWLRTSCQVOYBQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 410.42, ALogP 3.78, HBA 4, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1)C(=O)O
InChIKey: GVWBQEGKFMPZJZ-IEQKDCSDSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at wildtype N-terminal FLAG-tagged human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 601.63, ALogP 5.36, HBA 8, HBD 3, PSA 154.61, QED 0.14
Compound (SMILES): Cc1cccc2c(-c3ncc4c(n3)N3CCOC[C@@]3(C)C(=O)N4[C@H]3CC[C@H](O)CC3)c[nH]c12
InChIKey: ZSIRAWAQTMHYAU-TZPNTHKFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST-tagged mTOR (1360 to 2549 residues) expressed in insect cells using GFP-4E-BP1 as substrate incubated for 30 min at 22 degC by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.54, ALogP 3.18, HBA 6, HBD 2, PSA 94.58, QED 0.63
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(Br)cc1)CSC2)c1cc(Cl)cc(Cl)c1
InChIKey: YRJDZTVMROWBPE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed type inhibition of human ATX assessed as inhibition constant using LPC as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 6255 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.19, ALogP 5.94, HBA 4, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): CN(C)CCc1cc(F)c(F)c(CCc2cccc(N)n2)c1.Cl.Cl
InChIKey: IFMNJBDGKZTQSU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 21116 nM (pChEMBL 4.670000076293945)
Descriptors: MW 305.37, ALogP 2.83, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)s2)cnc1-c1cccc2ccccc12
InChIKey: WUVPYPNAYVLIAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA1I assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 380.49, ALogP 4.59, HBA 4, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2OCc2c(C)noc2C)cc1
InChIKey: IVHRQPGVODRTSU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 23.87 nM (pChEMBL 7.619999885559082)
Descriptors: MW 352.39, ALogP 4.13, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): COc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(-n4cncn4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: SXEQYCSDUJXUEG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 144.58 nM (pChEMBL 6.840000152587891)
Descriptors: MW 517.56, ALogP 3.84, HBA 9, HBD 1, PSA 112.77, QED 0.37
Compound (SMILES): CCC[C@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCOCC5)CC4)cc3OC)c12
InChIKey: RZRJLAWKPZNKQG-OAQYLSRUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 538.7, ALogP 3.18, HBA 11, HBD 3, PSA 136.47, QED 0.33
Compound (SMILES): O=C(NCCCCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccc2nccn2c1
InChIKey: CGHBNLCYTYSIJV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 in human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 24 hrs followed by substrate addition and measured after 30 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 559.4, ALogP 4.27, HBA 9, HBD 4, PSA 141.97, QED 0.07
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-JYPUUYBRSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): O[C@@H](CNCC1COc2ccccc2O1)COc1cccc2cnccc12
InChIKey: LPDXLTWWYPTGHL-BHWOMJMDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as CRE-SPAP production measured after 5 hrs incubation
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.4, HBA 6, HBD 2, PSA 72.84, QED 0.67
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@@H]4CCc5nc(N)sc5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MKDMZRDYSAYRKH-GVFTWGKLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 511.57, ALogP -0.25, HBA 13, HBD 5, PSA 192.25, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4cccnc4Cl)cc23)cc1
InChIKey: SUKVZYAWPKVSJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of GST-fused human recombinant PI5P4Kbeta expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.92, ALogP 4.55, HBA 7, HBD 1, PSA 84.84, QED 0.49
Compound (SMILES): O=C(O)c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIKey: HYYJRKVTWQOQRO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92570
Assay: Agonist activity at human NOR-1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CC(C)(C)C(=O)SCCOP1(=O)OC[C@@H]2C[C@@H](OP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]3O[C@@H](n4cnc5ncnc(N)c54)C[C@@H]3O1)[C@H](n1cnc3ncnc(N)c31)O2
InChIKey: RHKFXLKQWRODAA-JHSSMLDXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-treated human THP-1 reporter cells incubated for 30 mins in presence of digitonin by QUANTI-Luc assay
Measurement: EC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 914.9, ALogP 5.08, HBA 24, HBD 2, PSA 281.36, QED 0.15
Compound (SMILES): Cn1c(CCC(=O)NO)nc2ccccc2c1=O
InChIKey: IZEDQXCWAGAGGW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cells using RHKAcKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 247.25, ALogP 0.37, HBA 5, HBD 2, PSA 84.22, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: HZTCEWIKHHXLPM-CRFLNCJASA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 3422.93
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: CRAAEHFCLVZCQP-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 3367.85
Compound (SMILES): COc1ccc2[nH]c(C(O)c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: UQTSLZYEXBADBM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Partial agonist activity at human melatonin MT1 receptor expressed in HEK293 cells co-transfected with Galphai9 chimera construct assessed as stimulation of inositol phosphate production by HTRF based assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 338.41, ALogP 2.94, HBA 3, HBD 3, PSA 74.35, QED 0.65
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccnc(NC5CCC5)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: OHQMWDFBWCSXPT-CMCWBKRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 505.54, ALogP 1.03, HBA 12, HBD 5, PSA 178.26, QED 0.25
Compound (SMILES): CCn1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)n1
InChIKey: UPALDOIXHWPFNG-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 487.49, ALogP 4.61, HBA 7, HBD 2, PSA 114.37, QED 0.32
Compound (SMILES): COc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)CC2)c1F
InChIKey: MUUSXXFKLPMJKL-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 406.55, ALogP 3.18, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccccc5)cc24)CCCCC3)C1
InChIKey: VHZPLMNDROZHNJ-FYZYNONXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 19112 nM (pChEMBL 4.71999979019165)
Descriptors: MW 357.5, ALogP 4.71, HBA 3, HBD 1, PSA 42.15, QED 0.68
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCC(=O)OCc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: SUMJFWHWPZJWDQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 bromodomain 2 (unknown origin) by Alphascreen based method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.63, ALogP 3.67, HBA 10, HBD 1, PSA 137.49, QED 0.23
Compound (SMILES): Cc1ccc(F)c2c1sc1nncn12
InChIKey: QBTSFLKENLTGPR-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 207.23, ALogP 2.39, HBA 4, HBD 0, PSA 30.19, QED 0.57
Compound (SMILES): Cc1cc(-c2cnc(C(F)(F)F)nc2C2CCN(CC(=O)N3CCOCC3)CC2)on1
InChIKey: GTWUISPULSREAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at holding potential of -80 mV measured for 15 seconds by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.44, ALogP 2.5, HBA 7, HBD 0, PSA 84.59, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NCCc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: HUMNXICEZVLTPH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 992.6 nM (pChEMBL 6)
Descriptors: MW 364.45, ALogP 4.15, HBA 4, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): COc1cccc(CC2NC(=O)CN(CC=C(C)C)C2=O)c1I
InChIKey: OFZYVCBWWJWYHP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.27, ALogP 2.14, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC1C(=O)N(CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ZRIFINGGSUEYQA-QWOBHEBOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse serum DPP4 assessed as cleavage of substrate by measuring AMC release using Gly-Pro-AMC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1163.15
Compound (SMILES): COc1cc(C(=O)c2ccn(-c3ccccc3S(N)(=O)=O)c2)cc(OC)c1OC
InChIKey: ZLQFARKGJOSLEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 228.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.46, ALogP 2.38, HBA 7, HBD 1, PSA 109.85, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=S)SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)CC1
InChIKey: OWZOOAOLQAMEPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.65, ALogP 1.67, HBA 9, HBD 2, PSA 134.93, QED 0.58
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1F
InChIKey: WYYLXPSCNTUSRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 416.41, ALogP 3.85, HBA 6, HBD 2, PSA 107.72, QED 0.6
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(C(F)(F)F)cc2)=C1C
InChIKey: JPODKBHISAJZKH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.9, ALogP 5.34, HBA 4, HBD 0, PSA 55.84, QED 0.5
Compound (SMILES): Nc1ccc2c(OCCNCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: QGOSCGUPSZLNPQ-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of NOX-2 dependent superoxide generation in PMA-differentiated human PLB-985 cells incubated for 1 hr by WST-1 based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 389.46, ALogP 2.99, HBA 7, HBD 3, PSA 108.31, QED 0.4
Compound (SMILES): Nc1nc2ccn(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3F)c2c(=O)[nH]1
InChIKey: HPZHEVFOCGGDJM-LBPRGKRZSA-N
Target: Serine hydroxymethyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P34896
Assay: Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.49, ALogP 1.58, HBA 8, HBD 5, PSA 180.4, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=S)Nc2nnc(CCC(C)C)s2)cc1
InChIKey: PPDRYUSMCQVIMZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by microplate reader analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 384.55, ALogP 3.11, HBA 6, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): c1ccc(Cc2ccc(OCCCN3CCC(c4ccncc4)CC3)cc2)cc1
InChIKey: YFYSYWUJTWNVLA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 386.54, ALogP 5.32, HBA 3, HBD 0, PSA 25.36, QED 0.49
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCNCCCF)c2F)N1CC(F)(F)F
InChIKey: BPPHZYQGDXOLKS-VOIUYBSRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.51, ALogP 5.53, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): CO[C@H]1CCC[C@@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-HWRLVWNTSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccc(O)c2)n[nH]1
InChIKey: FETGUASGMKVVMA-UHFFFAOYSA-N
Target: YEATS domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULM3
Assay: Inhibition of YEATS2 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.32, ALogP 2.45, HBA 3, HBD 3, PSA 78.01, QED 0.8
Compound (SMILES): O=C1NC(NC2CC3(CCC3)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LZTDWHFXSWDVAG-NSIKDUERSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 338.44, ALogP 3.05, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): Cl.N#Cc1cc2cccc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)c2[nH]1
InChIKey: JRGZLOAMQVMABA-VUCFCCPOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 10.65 nM (pChEMBL 7.96999979019165)
Descriptors: MW 510.59, ALogP 3.11, HBA 6, HBD 4, PSA 121.61, QED 0.43
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2c1nc(-c1ccco1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: OQHSBVMLIHPRJH-OWDMVUQNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of I-AB-MEC from human A3AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by gamma counter analysis
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 454.51, ALogP 2, HBA 11, HBD 5, PSA 155.48, QED 0.29
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)nc2)[C@H](C)C1
InChIKey: XUEXROABNBPOBJ-UKRRQHHQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 412.93, ALogP 3.44, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccc(C)cc2)CC1
InChIKey: DBFMZFWPENBAGS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D3 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 472.63, ALogP 4.68, HBA 4, HBD 2, PSA 56.84, QED 0.44
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)N1CC(C(C)(C)O)C1
InChIKey: WMMYEEZXHZQCLA-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) phosphorylation
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 554.68, ALogP 2.87, HBA 11, HBD 3, PSA 155.23, QED 0.34
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCNCC5)C4)cc3OC)c12
InChIKey: VWMDLMMMCKWONR-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.63, ALogP 2.98, HBA 10, HBD 4, PSA 136.03, QED 0.34
Compound (SMILES): C[C@H]1CCCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: KXXHZDPNIIOTSH-NSHDSACASA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 284.36, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1.Cl.Cl
InChIKey: JAYBGKYVNRILRL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 4982 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.4, ALogP 2.84, HBA 4, HBD 1, PSA 51.38, QED 0.85
Compound (SMILES): CCNC(=O)c1ccc2c([C@H]3CCN(CC4(O)CCCCC4)C[C@@H]3C)c(C)nn2c1
InChIKey: MJLJMNMVTQVARE-PXNSSMCTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG assessed as inhibition constant by patch-clamp assay
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 412.58, ALogP 3.51, HBA 5, HBD 2, PSA 69.87, QED 0.79
Compound (SMILES): C/C(=C\C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: FTSHJZABYZAUAG-VOTSOKGWSA-N
Target: Nuclear receptor subfamily 4 group A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92570
Assay: Agonist activity at human NOR-1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 230.19, ALogP 3.19, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): NCc1ccc(Cn2ccc3cc(NC(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: RONPEBQREPGYNA-VCJYYBTESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 442.61, ALogP 5.49, HBA 3, HBD 3, PSA 72.08, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2OCc2cscn2)cc1
InChIKey: MMVYFKOXPPRVNQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 2.34, HBA 6, HBD 2, PSA 111.38, QED 0.58
Compound (SMILES): O=C1NC(N[C@H]2CN3CCC2CC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CBTNARFZVOPLBO-GSHXUFRSSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 353.45, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.81
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: VGUFUQKJRYXNDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 415.52, ALogP 1.81, HBA 4, HBD 2, PSA 109.57, QED 0.78
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2nc(-c3ccc(Cn4cc(CCCCCF)nn4)s3)no2)cc1)C(=O)O
InChIKey: QPLQAMVXCDXOBY-JOCHJYFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 (21 to 467 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 576.68, ALogP 4.17, HBA 10, HBD 2, PSA 153.1, QED 0.21
Compound (SMILES): O=C1NC(NC[C@@H](O)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WREJZZXSNOJGIW-MVMZHWFQSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): N#Cc1cc(N2CCCC2)cc2c(=O)[nH]cnc12
InChIKey: GTXHYXKCAJYGIL-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of IP6K3 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.27, ALogP 1.39, HBA 4, HBD 1, PSA 72.78, QED 0.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: GSMWKCNJGUDWLS-LOJIKDBNSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 3466.98
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)O)c(OC)c2)cn1
InChIKey: CSZAJEXPQFERTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 392.42, ALogP 3.62, HBA 7, HBD 1, PSA 91.4, QED 0.54