lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)cc4)c3n2)[C@@H](C)C1
InChIKey: MXDCACLUETVZNL-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplified compounds was determined in an enzyme discontinuous assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.2 μL was transferred to the wells of a 384-well plate. For the isoforms of FGFR (−1, −2, −3 wild-type and mutant isoforms, −4) including un-phosphorylated (UP)proteins, a 5 μL/well volume of enzyme diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated with inhibitor for 5 to 15 minutes at ambient temperature. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The reaction was initiated by the addition of a 5 μL/well volume containing both biotinylated EQEDEPEGDYFEWLE (SEQ ID: 1) peptide substrate and ATP in assay buffer. The 10 μL/well reaction concentration of the peptide substrate was 500 nM whereas the ATP concentration was maintained near or below the ATP Km for each FGFR isoform. The ATP Km values were pre-determined for each FGFR isoform in a separate series of experiments. The reaction plate was incubated at 25° C. for 1 hr and the reactions were ended with the addition of 5 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 45 mM EDTA, 600 nM staurosporin, with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for −10 minutes at ambient temperature before scanning on a PheraStar plate reader (BMG Labtech) instrument.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 464.57, ALogP 2.44, HBA 8, HBD 1, PSA 93.72, QED 0.63
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-DABHTEOTSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human N-terminal domain of Galectin-8 assessed as dissociation constant by fluorescence polarization
Measurement: Kd = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): COc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: WPPGBVWZGMDXKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human recombinant PLK3 in presence of ATP by kinomescan assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 256.22, ALogP 2.09, HBA 6, HBD 0, PSA 91.04, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCOc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: PRXXXHCKGRNFLJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 611.7, ALogP 4.84, HBA 11, HBD 3, PSA 135.89, QED 0.12
Compound (SMILES): COc1cc(Nc2nc(C#N)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: QGDXZJBGCQOZLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoBRET assay
Measurement: Kd = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 401.43, ALogP 4.27, HBA 7, HBD 2, PSA 105.08, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2ccc(cc2)CSCC[C@H](C(N)=O)NC1=O
InChIKey: GSJMOWWRDXBJNA-QVKFSNMJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 1347.68
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SHAAKPNCJJAATO-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor I69 2.64A mutant expressed in HEK293 cells measured at 10 mins by NanoBRET competition binding assay
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 520.38, ALogP 1.75, HBA 10, HBD 4, PSA 134.78, QED 0.37
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: HTYBIMSPDCMSCK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 373.41, ALogP 2.89, HBA 5, HBD 1, PSA 89.21, QED 0.84
Compound (SMILES): Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCC(C)CCCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LENZIGGBMYFPCQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.61, ALogP 4.8, HBA 4, HBD 4, PSA 118.42, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\N=C(Nc3ccccc3)NC2=O)cc1O
InChIKey: ZTRPXSAPSNQEEK-LCYFTJDESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 309.32, ALogP 2.34, HBA 5, HBD 3, PSA 82.95, QED 0.76
Compound (SMILES): CC(C)(N)CNc1nn2c(-c3ccc(F)cc3F)cnc2s1
InChIKey: ZJKIGHOTHYACFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Binding affinity to human PIM3
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 323.37, ALogP 2.89, HBA 6, HBD 2, PSA 68.24, QED 0.77
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c21
InChIKey: XEOSMOXXYGCQLD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.45, ALogP 4.25, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): COC(=O)c1cc(O)c2ccc(NC(=O)NCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2c1
InChIKey: YPDKIXXYOHVHBD-VBHAUSMQSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Binding affinity to full length recombinant PRMT4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 650.7, ALogP 1.17, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccc(cc2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: UYOAPGITMAMCFT-RQTVHLMQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1107.38
Compound (SMILES): CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1
InChIKey: MINIPTTTZPEEKT-DHIUTWEWSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21 [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 535.64, ALogP 6.42, HBA 7, HBD 1, PSA 82.45, QED 0.28
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: VFXALYBYKXYUIQ-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in mouse AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 316.41, ALogP 2.08, HBA 4, HBD 2, PSA 90.01, QED 0.82
Compound (SMILES): N.N.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)o2)ccc1O
InChIKey: JLHIULJMKCWQDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate measured every 60 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 539.54, ALogP 6.22, HBA 7, HBD 4, PSA 144.58, QED 0.16
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: LHMJTCJXGOQGEX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK9/Cyclin T1 (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: WUZJMSWYANTMGC-XVOCEWIJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H] N6-R-phenylisopropyladenosine from mouse A1A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 609.11, ALogP 2.64, HBA 11, HBD 4, PSA 143.65, QED 0.22
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1cc(C)c(NC(=O)OC)c(C)c1
InChIKey: HXUBJZRAVCPBRH-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Time dependent inhibition of human liver microsome CYP2C8 preincubated for 0.5 hrs in presence of NADPH followed by substrate addition by LC-MS/MS method
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.4, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCCCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: NTBZIOLBGKVPSB-IYIYPNBDSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Bos taurus
UniProt: Q9BDJ6
Assay: Binding affinity to Ghrelin in fetal bovine serum expressed in HEK293T cells using NanoLuc as substrate measured after 1 hr by bioluminescence based microplate reader assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 3373
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WSLRCNVNYUERND-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.53, ALogP 1.85, HBA 5, HBD 4, PSA 131.31, QED 0.31
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cncc(-c2cnn3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nc23)c1
InChIKey: XKKGIGFZDVPVNO-NGGDXUQASA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of N-terminal GST tagged recombinant human FGFR2 (400 to 821 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.5, ALogP 2.76, HBA 9, HBD 1, PSA 108.46, QED 0.48
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
InChIKey: ZYTJDBYJYAWQKF-MPGHIAIKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.52, ALogP 1.86, HBA 5, HBD 4, PSA 136.11, QED 0.47
Compound (SMILES): O=C1NC(Nc2ccc(F)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZQZULRTVXPNQNP-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 325.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(NCCC(=O)OC(C)(C)C)n2)cc1
InChIKey: FQPCIIXSQCSDSG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.43, ALogP 2.72, HBA 8, HBD 3, PSA 118.13, QED 0.64
Compound (SMILES): C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1
InChIKey: WUQLEOOOWJRETO-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 332.4, ALogP 2.37, HBA 6, HBD 1, PSA 63.74, QED 0.94
Compound (SMILES): O=C1NC(Nc2ccc(O)c(F)c2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: AKNIGLLNHUTMPO-XGICHPGQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 341.3, ALogP 2.2, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccc(N4CCCCC4)cc3)NC2=O)ccc1O
InChIKey: RXBPHXFEWBJMNT-AQTBWJFISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.46, ALogP 3.33, HBA 6, HBD 3, PSA 86.19, QED 0.7
Compound (SMILES): C=CC(=O)N1CCC(c2cccc(OCC)c2)(c2nnn[nH]2)CC1
InChIKey: BHOBOJXXQSPCML-UHFFFAOYSA-N
Target: CXXC-type zinc finger protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LFL8
Assay: Inhibition of GST-tagged human CXXC5 (255 to 305 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.39, ALogP 1.69, HBA 5, HBD 1, PSA 84, QED 0.84
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: CGTJZAKCIVQOPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation (unknown origin) in the presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 289.14, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): C[C@@H](N)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]cnc21
InChIKey: SMTRVBMWPOQGJP-SSDOTTSWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 using coumarin as substrate preincubated with enzyme for 10 mins followed by NADPH addition and measured after 20 to 50 mins by fluorescence based method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.82, ALogP 2.5, HBA 5, HBD 3, PSA 92.49, QED 0.64
Compound (SMILES): CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: QXMXIHBLICGPMG-UITAMQMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 276.32, ALogP 2, HBA 5, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): O=C1NCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2
InChIKey: PQNIGFMNUHDZKX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in microsomes sing testosterone as a substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.56, ALogP 5.11, HBA 7, HBD 1, PSA 94.7, QED 0.29
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)cc4)c3n2)[C@@H](C)C1
InChIKey: MXDCACLUETVZNL-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplified compounds was determined in an enzyme discontinuous assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.2 μL was transferred to the wells of a 384-well plate. For the isoforms of FGFR (−1, −2, −3 wild-type and mutant isoforms, −4) including un-phosphorylated (UP)proteins, a 5 μL/well volume of enzyme diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated with inhibitor for 5 to 15 minutes at ambient temperature. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The reaction was initiated by the addition of a 5 μL/well volume containing both biotinylated EQEDEPEGDYFEWLE (SEQ ID: 1) peptide substrate and ATP in assay buffer. The 10 μL/well reaction concentration of the peptide substrate was 500 nM whereas the ATP concentration was maintained near or below the ATP Km for each FGFR isoform. The ATP Km values were pre-determined for each FGFR isoform in a separate series of experiments. The reaction plate was incubated at 25° C. for 1 hr and the reactions were ended with the addition of 5 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 45 mM EDTA, 600 nM staurosporin, with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for −10 minutes at ambient temperature before scanning on a PheraStar plate reader (BMG Labtech) instrument.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.57, ALogP 2.44, HBA 8, HBD 1, PSA 93.72, QED 0.63
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-DABHTEOTSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to N-terminal domain of human Galectin-4 assessed as dissociation constant by fluorescence polarization
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): COc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: WPPGBVWZGMDXKF-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human DAPK3 in presence of ATP by kinomescan assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 256.22, ALogP 2.09, HBA 6, HBD 0, PSA 91.04, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCOc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: PRXXXHCKGRNFLJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 611.7, ALogP 4.84, HBA 11, HBD 3, PSA 135.89, QED 0.12
Compound (SMILES): COc1cc(Nc2nc(C#N)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: QGDXZJBGCQOZLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to wild type A1R (unknown origin) by saturation NanoBRET binding assay
Measurement: Kd = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 401.43, ALogP 4.27, HBA 7, HBD 2, PSA 105.08, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SHAAKPNCJJAATO-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor N70 2.65A mutant expressed in HEK293 cells measured at 10 mins by NanoBRET competition binding assay
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 520.38, ALogP 1.75, HBA 10, HBD 4, PSA 134.78, QED 0.37
Compound (SMILES): CC(C)(N)CNc1nn2c(-c3ccc(F)cc3F)cnc2s1
InChIKey: ZJKIGHOTHYACFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Binding affinity to human HASPIN
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 323.37, ALogP 2.89, HBA 6, HBD 2, PSA 68.24, QED 0.77
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c21
InChIKey: XEOSMOXXYGCQLD-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.45, ALogP 4.25, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1
InChIKey: MINIPTTTZPEEKT-DHIUTWEWSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A1 (130-482 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 535.64, ALogP 6.42, HBA 7, HBD 1, PSA 82.45, QED 0.28
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: VFXALYBYKXYUIQ-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in human HEK293T cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment using furimazine as substrate by Nano-Glo live cell reagent assay
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 316.41, ALogP 2.08, HBA 4, HBD 2, PSA 90.01, QED 0.82
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: WUZJMSWYANTMGC-XVOCEWIJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide from mouse A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 609.11, ALogP 2.64, HBA 11, HBD 4, PSA 143.65, QED 0.22
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1cc(C)c(NC(=O)OC)c(C)c1
InChIKey: HXUBJZRAVCPBRH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: Agonist activity at rat KCNQ2 channel expressed in CHO cells by patch clamp method
Measurement: EC50 = 36.98 nM (pChEMBL 7.429999828338623)
Descriptors: MW 340.4, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCCCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: NTBZIOLBGKVPSB-IYIYPNBDSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Bos taurus
UniProt: Q9BDJ6
Assay: Binding affinity to Ghrelin in fetal bovine serum expressed in HEK293T cells using NanoLuc as substrate measured after 1 hr by bioluminescence based microplate reader assay
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 3373
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WSLRCNVNYUERND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 long receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 140 mins by radioligand competition binding based assay
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 389.53, ALogP 1.85, HBA 5, HBD 4, PSA 131.31, QED 0.31
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cncc(-c2cnn3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nc23)c1
InChIKey: XKKGIGFZDVPVNO-NGGDXUQASA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human FGFR4 (460 to 802 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 447.5, ALogP 2.76, HBA 9, HBD 1, PSA 108.46, QED 0.48
Compound (SMILES): O=C1NC(Nc2ccc(F)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZQZULRTVXPNQNP-QPEQYQDCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 325.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(NCCC(=O)OC(C)(C)C)n2)cc1
InChIKey: FQPCIIXSQCSDSG-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as a substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.43, ALogP 2.72, HBA 8, HBD 3, PSA 118.13, QED 0.64
Compound (SMILES): C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1
InChIKey: WUQLEOOOWJRETO-MRXNPFEDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human Cav1.2
Measurement: IC50 > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 332.4, ALogP 2.37, HBA 6, HBD 1, PSA 63.74, QED 0.94
Compound (SMILES): O=C1NC(Nc2ccc(O)c(F)c2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: AKNIGLLNHUTMPO-XGICHPGQSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 341.3, ALogP 2.2, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccc(N4CCCCC4)cc3)NC2=O)ccc1O
InChIKey: RXBPHXFEWBJMNT-AQTBWJFISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CP-55940-activated CB1 receptor (unknown origin) by beta-arrestin assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 392.46, ALogP 3.33, HBA 6, HBD 3, PSA 86.19, QED 0.7
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: CGTJZAKCIVQOPI-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 60 mins in the presence of ATP at Km concentration
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 289.14, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): C[C@@H](N)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]cnc21
InChIKey: SMTRVBMWPOQGJP-SSDOTTSWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Competitive inhibition of human recombinant CYP3A4 using coumarin as substrate preincubated with enzyme for 10 mins followed by NADPH addition and measured after 20 to 50 mins by fluorescence based method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 335.82, ALogP 2.5, HBA 5, HBD 3, PSA 92.49, QED 0.64
Compound (SMILES): CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: QXMXIHBLICGPMG-UITAMQMPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 276.32, ALogP 2, HBA 5, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): O=C1NCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2
InChIKey: PQNIGFMNUHDZKX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by whole-cell patch clamp technique
Measurement: IC50 = 27720 nM (pChEMBL 4.559999942779541)
Descriptors: MW 558.56, ALogP 5.11, HBA 7, HBD 1, PSA 94.7, QED 0.29
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)cc4)c3n2)[C@@H](C)C1
InChIKey: MXDCACLUETVZNL-CALCHBBNSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues) expressed in baculovirus infected in Sf9 cells assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 3 hrs by HTRF assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 464.57, ALogP 2.44, HBA 8, HBD 1, PSA 93.72, QED 0.63
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-DABHTEOTSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to C-terminal domain of human Galectin-4 assessed as dissociation constant by fluorescence polarization
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(C#N)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: QGDXZJBGCQOZLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to A1R E172 5.30A mutant (unknown origin) by saturation NanoBRET binding assay
Measurement: Kd = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 401.43, ALogP 4.27, HBA 7, HBD 2, PSA 105.08, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SHAAKPNCJJAATO-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor T257 6.58A mutant expressed in HEK293 cells measured at 10 mins by NanoBRET competition binding assay
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 520.38, ALogP 1.75, HBA 10, HBD 4, PSA 134.78, QED 0.37
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c21
InChIKey: XEOSMOXXYGCQLD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.45, ALogP 4.25, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1
InChIKey: MINIPTTTZPEEKT-DHIUTWEWSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.64, ALogP 6.42, HBA 7, HBD 1, PSA 82.45, QED 0.28
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: VFXALYBYKXYUIQ-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in human HEK293T cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment using furimazine as substrate by Nano-Glo live cell reagent assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 316.41, ALogP 2.08, HBA 4, HBD 2, PSA 90.01, QED 0.82
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1cc(C)c(NC(=O)OC)c(C)c1
InChIKey: HXUBJZRAVCPBRH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2/member 3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88944
Assay: Agonist activity at rat KCNQ2/3 channel expressed in CHO cells by patch clamp method
Measurement: EC50 = 33.07 nM (pChEMBL 7.480000019073486)
Descriptors: MW 340.4, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WSLRCNVNYUERND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 long receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 140 mins by radioligand competition binding based assay
Measurement: Kd = 0.0149 nM (pChEMBL 10.829999923706055)
Descriptors: MW 389.53, ALogP 1.85, HBA 5, HBD 4, PSA 131.31, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(NCCC(=O)OC(C)(C)C)n2)cc1
InChIKey: FQPCIIXSQCSDSG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as a substrate preincubated for 10 mins followed by NADPH addition and measured after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.43, ALogP 2.72, HBA 8, HBD 3, PSA 118.13, QED 0.64
Compound (SMILES): C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1
InChIKey: WUQLEOOOWJRETO-MRXNPFEDSA-N
Target: Kinesin-like protein KIF21A (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4S6
Assay: Inhibition of Kir2.1 (unknown origin)
Measurement: IC50 > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 332.4, ALogP 2.37, HBA 6, HBD 1, PSA 63.74, QED 0.94
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: CGTJZAKCIVQOPI-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) in the presence of ATP at Km concentration
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 289.14, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)cc4)c3n2)[C@@H](C)C1
InChIKey: MXDCACLUETVZNL-CALCHBBNSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as reduction in BMP-7 induced SMAD1 phosphorylation incubated for 1 hr followed BMP-7 stimulation for 30 mins by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 464.57, ALogP 2.44, HBA 8, HBD 1, PSA 93.72, QED 0.63
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-DABHTEOTSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to recombinant human Galectin-3 expressed in Escherichia coli assessed as dissociation constant by fluorescence polarization
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(C#N)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: QGDXZJBGCQOZLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to A1R L250 6.51A mutant (unknown origin) by saturation NanoBRET binding assay
Measurement: Kd = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 401.43, ALogP 4.27, HBA 7, HBD 2, PSA 105.08, QED 0.5
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c21
InChIKey: XEOSMOXXYGCQLD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.45, ALogP 4.25, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1
InChIKey: MINIPTTTZPEEKT-DHIUTWEWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.64, ALogP 6.42, HBA 7, HBD 1, PSA 82.45, QED 0.28
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: VFXALYBYKXYUIQ-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in human HEK293T cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment using furimazine as substrate by Nano-Glo live cell reagent assay
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 316.41, ALogP 2.08, HBA 4, HBD 2, PSA 90.01, QED 0.82
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WSLRCNVNYUERND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 long receptor stably expressed in HEK293T cells co-expressing luciferase and CEK at high concentration incubated for 140 mins by radioligand competition binding based assay
Measurement: Kd = 0.0149 nM (pChEMBL 10.829999923706055)
Descriptors: MW 389.53, ALogP 1.85, HBA 5, HBD 4, PSA 131.31, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(NCCC(=O)OC(C)(C)C)n2)cc1
InChIKey: FQPCIIXSQCSDSG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as a substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.43, ALogP 2.72, HBA 8, HBD 3, PSA 118.13, QED 0.64
Compound (SMILES): C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1
InChIKey: WUQLEOOOWJRETO-MRXNPFEDSA-N
Target: A-type voltage-gated potassium channel KCND3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK17
Assay: Inhibition of Kv4.3 (unknown origin)
Measurement: IC50 > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 332.4, ALogP 2.37, HBA 6, HBD 1, PSA 63.74, QED 0.94
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: CGTJZAKCIVQOPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell survival
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 289.14, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)cc4)c3n2)[C@@H](C)C1
InChIKey: MXDCACLUETVZNL-CALCHBBNSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of recombinant human C-terminal GST tagged ALK1 (144 to end residues) expressed in baculovirus assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 1 hrs by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 464.57, ALogP 2.44, HBA 8, HBD 1, PSA 93.72, QED 0.63
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-DABHTEOTSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(C#N)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: QGDXZJBGCQOZLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to A1R H251 6.52A mutant (unknown origin) by saturation NanoBRET binding assay
Measurement: Kd = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 401.43, ALogP 4.27, HBA 7, HBD 2, PSA 105.08, QED 0.5
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c21
InChIKey: XEOSMOXXYGCQLD-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.45, ALogP 4.25, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1
InChIKey: MINIPTTTZPEEKT-DHIUTWEWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 535.64, ALogP 6.42, HBA 7, HBD 1, PSA 82.45, QED 0.28
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: VFXALYBYKXYUIQ-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in human HEK293T cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment using furimazine as substrate by Nano-Glo live cell reagent assay
Measurement: EC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 316.41, ALogP 2.08, HBA 4, HBD 2, PSA 90.01, QED 0.82
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WSLRCNVNYUERND-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 140 mins by radioligand competition binding based assay
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 389.53, ALogP 1.85, HBA 5, HBD 4, PSA 131.31, QED 0.31
Compound (SMILES): C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1
InChIKey: WUQLEOOOWJRETO-MRXNPFEDSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV 1.5 (unknown origin)
Measurement: IC50 > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 332.4, ALogP 2.37, HBA 6, HBD 1, PSA 63.74, QED 0.94
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)cc4)c3n2)[C@@H](C)C1
InChIKey: MXDCACLUETVZNL-CALCHBBNSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK3 (187 to 532 residues) expressed in baculovirus assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 1 hrs by HTRF assay
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 464.57, ALogP 2.44, HBA 8, HBD 1, PSA 93.72, QED 0.63
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-DABHTEOTSA-N
Target: Galectin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11762
Assay: Binding affinity to recombinant rat Galectin-1 expressed in Escherichia coli assessed as dissociation constant by fluorescence polarization
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(C#N)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: QGDXZJBGCQOZLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to A1R S267 7.32A mutant (unknown origin) in by saturation NanoBRET binding assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.43, ALogP 4.27, HBA 7, HBD 2, PSA 105.08, QED 0.5
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c21
InChIKey: XEOSMOXXYGCQLD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.45, ALogP 4.25, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1
InChIKey: MINIPTTTZPEEKT-DHIUTWEWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes at 25 uM in the presence of NADPH
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 535.64, ALogP 6.42, HBA 7, HBD 1, PSA 82.45, QED 0.28
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WSLRCNVNYUERND-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 140 mins by radioligand competition binding based assay
Measurement: Kd = 0.0258 nM (pChEMBL 10.59000015258789)
Descriptors: MW 389.53, ALogP 1.85, HBA 5, HBD 4, PSA 131.31, QED 0.31