lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: RFOWEVIHKPOKTL-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc3c(C)cc(=O)n(C)c3c2)c(C)n1
InChIKey: NIKNWIMZQISDHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 bromodomain (130 to 259 residues) expressed in bacterial expression system by BROMOscan KdELECT analysis
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 294.35, ALogP 3.23, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: TUIZACKZGMXVOP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 568.06, ALogP 6.5, HBA 6, HBD 1, PSA 65.9, QED 0.34
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CNC4CCC4)cc3OC)c12
InChIKey: YHLMNHFXQQXBQC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.54, ALogP 3.32, HBA 8, HBD 3, PSA 102.91, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: AYXFWPSPCQNMLC-LKLZPQJISA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Binding affinity to human HDAC11 assessed as inhibition constant (ki,1)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 596.73, ALogP 2.06, HBA 6, HBD 6, PSA 172.73, QED 0.14
Compound (SMILES): Cn1nc(Cc2ccc(NS(N)(=O)=O)cc2)c2ccccc2c1=O
InChIKey: ZBMUKGSKMVACJQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 1377 nM (pChEMBL 5.860000133514404)
Descriptors: MW 344.4, ALogP 1.14, HBA 5, HBD 2, PSA 107.08, QED 0.74
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CC5(CNC5)C4)cc3OC)c12
InChIKey: PTAOCICYHQCACQ-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 466.59, ALogP 2.29, HBA 10, HBD 4, PSA 136.03, QED 0.35
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3ccccn3)nc12
InChIKey: XWYAVJVUYMVRSA-CABCVRRESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.53, ALogP 3.2, HBA 8, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2cnc3ncsc3c2)C(=O)N1
InChIKey: LTXUUTWWWRMQRN-OTUTYVNSSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human recombinant CLK3 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MKMIRPBCQUUNDQ-KQFVITFDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): Nc1c(C(=O)N/N=C/c2cccs2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QGPDQLORMJTCKM-QGMBQPNBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped flow kinetic assay
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 390.45, ALogP 0.93, HBA 8, HBD 3, PSA 145.46, QED 0.44
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: COYCDCAUDJBGOV-YBEGLDIGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): COc1nc(C)ccc1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BZUXWEBTNNKFBN-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 365.42, ALogP 2.95, HBA 7, HBD 2, PSA 88.5, QED 0.7
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CN)C(N)=O
InChIKey: VNLHZFSFAHMSBP-PUHABZHSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Binding affinity to mouse MC3R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 771.66, ALogP -0.1, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1C
InChIKey: RVYFLJXKEYHVBR-IUXPMGMMSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.46, ALogP 3.53, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNS(C)(=O)=O)cc4ccccc43)CC2)CC1
InChIKey: PDPLZKFHYIQSBG-TYKWCNGQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 431.65, ALogP 4.54, HBA 4, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O
InChIKey: MHNXMBFPJDRQLN-ZXYZSCNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 842.74, ALogP 0.39, HBA 7, HBD 10, PSA 276.51, QED 0.03
Compound (SMILES): c1ccc(Nc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: RFCKPYDIVSWNOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of recombinant human histamine H3 receptor stably expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of forskolin incubated for 30 mins by TR-FRET LANCE assay
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 310.44, ALogP 4.69, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6F)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: PWACBUJYUQYOBO-WLLNWOKHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in HEK293 cells assessed as reduction in DHT-induced transcriptional activation of androgen receptor incubated for 24 hrs by Steady-Glo assay
Measurement: IC50 = 280.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 491.63, ALogP 6.68, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): O=C1NC(N[C@H]2CCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JXQZHHAAJMQJKU-RYPVXOHGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CO[C@H]1CCCC[C@@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-WQVXJKCVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MKMIRPBCQUUNDQ-MBEDZMRZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Binding affinity to mouse MC3R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1cccc(Cl)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: RDZZBPHZWCRITM-QRFRQXIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496, ALogP 2.85, HBA 6, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): CCCCNc1nc(N)nc2c(CC)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: BAJWCHGXIJXYHX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.58, ALogP 3.1, HBA 9, HBD 3, PSA 115.8, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1nccs1
InChIKey: XOWYFNSUXHAORU-AWEZNQCLSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Inhibition of HspA9 (unknown origin) by FP assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 342.42, ALogP 3.02, HBA 4, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): O=C(Nc1cc(Br)c(F)cc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: KXCZUNDCHUWDQB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING in mouse RAW-Lucia ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 42030 nM (pChEMBL 4.380000114440918)
Descriptors: MW 418.18, ALogP 2.79, HBA 6, HBD 2, PSA 117.96, QED 0.67
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WPLLGPNHNUOMGV-FOORKGQUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 720.01
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(Cl)cc3)cc12
InChIKey: VWCSZVWZRTZNCH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to GSK3B (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 337.81, ALogP 4.14, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: UAKPWAFLNKBBFC-JYRVWZFOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1855 nM (pChEMBL 5.730000019073486)
Descriptors: MW 327.41, ALogP 2.44, HBA 6, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: ZXDDMQWKXGSSLJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) by FRET assay
Measurement: IC50 = 4249 nM (pChEMBL 5.369999885559082)
Descriptors: MW 525.96, ALogP 6.25, HBA 4, HBD 1, PSA 61.36, QED 0.34
Compound (SMILES): O=C(Nc1ccncc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: PSWLJFBVFRPCFU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 20 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.26, ALogP 2.33, HBA 6, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): CCOc1ccccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
InChIKey: QJRFBKYETDVAJQ-ZEQKJWHPSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at 5-HT1B (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 613.73, ALogP 5.13, HBA 6, HBD 1, PSA 78.01, QED 0.45
Compound (SMILES): C[C@@H]1NC(=O)c2cc(-c3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc2SC[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: SSZDAFBCWHVROA-BNDGGGGKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of sCy5-MT-I from human MC4R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 1149.26
Compound (SMILES): O=C1NC(N[C@@H]2CCCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-LQOIGFFLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCN(C6CCOCC6)CC5)C4)cc3OC)c12
InChIKey: UTRIBYAKSLGDQS-QHCPKHFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 576.75, ALogP 3.87, HBA 11, HBD 3, PSA 136.47, QED 0.31
Compound (SMILES): CO[C@@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BLUWKUTNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: KZUQRBDBFQHGDF-NDKRRWIDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cells coexpressing wild type Galpha-oA, venus-tagged Gbeta-1 (156 to 239 residues), venus-tagged Ggamma2 (1 to 155 residues) and Rluc8 fused masGRK3ct assessed as Galpha-oA activation using coelenterazine as substrate incubated for 40 mins by BRET based GPA assay
Measurement: EC50 = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 680.72, ALogP 4.91, HBA 6, HBD 2, PSA 79.36, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\c4ccc5c(c4)OCCO5)C(=O)N3)cc2)CC1
InChIKey: PBDZKKHARXQKND-RGEXLXHISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.49, ALogP 2.15, HBA 7, HBD 2, PSA 78.43, QED 0.74
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CN4CCS(=O)(=O)CC4)cc4ccccc43)CC2)CC1
InChIKey: KRRSADFNAHKWFQ-QUPDYRNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.71, ALogP 4.72, HBA 5, HBD 0, PSA 45.55, QED 0.63
Compound (SMILES): Cn1cnc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21
InChIKey: QMTWBCDTINIGKH-WJDWOHSUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCCC1
InChIKey: TWJZDPRYXHWSDF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta (unknown origin) by Lanthascreen TR-FRET assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 256.31, ALogP 2.03, HBA 5, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: RFOWEVIHKPOKTL-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc3c(C)cc(=O)n(C)c3c2)c(C)n1
InChIKey: NIKNWIMZQISDHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Displacement of NanoBRET BRD Tracer-02 from Nanoluc-fused BRD7 bromodomain (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 294.35, ALogP 3.23, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: TUIZACKZGMXVOP-UHFFFAOYSA-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 568.06, ALogP 6.5, HBA 6, HBD 1, PSA 65.9, QED 0.34
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CNC4CCC4)cc3OC)c12
InChIKey: YHLMNHFXQQXBQC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.54, ALogP 3.32, HBA 8, HBD 3, PSA 102.91, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: AYXFWPSPCQNMLC-LKLZPQJISA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length N-terminal GST-tagged human HDAC11
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.73, ALogP 2.06, HBA 6, HBD 6, PSA 172.73, QED 0.14
Compound (SMILES): Cn1nc(Cc2ccc(NS(N)(=O)=O)cc2)c2ccccc2c1=O
InChIKey: ZBMUKGSKMVACJQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 344.4, ALogP 1.14, HBA 5, HBD 2, PSA 107.08, QED 0.74
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CC5(CNC5)C4)cc3OC)c12
InChIKey: PTAOCICYHQCACQ-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 466.59, ALogP 2.29, HBA 10, HBD 4, PSA 136.03, QED 0.35
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3ccccn3)nc12
InChIKey: XWYAVJVUYMVRSA-CABCVRRESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.53, ALogP 3.2, HBA 8, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2cnc3ncsc3c2)C(=O)N1
InChIKey: LTXUUTWWWRMQRN-OTUTYVNSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant DYRK2 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MKMIRPBCQUUNDQ-KQFVITFDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: COYCDCAUDJBGOV-YBEGLDIGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): COc1nc(C)ccc1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BZUXWEBTNNKFBN-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2777 nM (pChEMBL 5.559999942779541)
Descriptors: MW 365.42, ALogP 2.95, HBA 7, HBD 2, PSA 88.5, QED 0.7
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CN)C(N)=O
InChIKey: VNLHZFSFAHMSBP-PUHABZHSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 771.66, ALogP -0.1, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1C
InChIKey: RVYFLJXKEYHVBR-IUXPMGMMSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.46, ALogP 3.53, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNS(C)(=O)=O)cc4ccccc43)CC2)CC1
InChIKey: PDPLZKFHYIQSBG-TYKWCNGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.65, ALogP 4.54, HBA 4, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O
InChIKey: MHNXMBFPJDRQLN-ZXYZSCNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Binding affinity to mouse MC3R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 842.74, ALogP 0.39, HBA 7, HBD 10, PSA 276.51, QED 0.03
Compound (SMILES): O=C1NC(N[C@H]2CCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JXQZHHAAJMQJKU-RYPVXOHGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CO[C@H]1CCCC[C@@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-WQVXJKCVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MKMIRPBCQUUNDQ-MBEDZMRZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CCCCNc1nc(N)nc2c(CC)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: BAJWCHGXIJXYHX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.58, ALogP 3.1, HBA 9, HBD 3, PSA 115.8, QED 0.44
Compound (SMILES): O=C(Nc1cc(Br)c(F)cc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: KXCZUNDCHUWDQB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in STING knockout human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.18, ALogP 2.79, HBA 6, HBD 2, PSA 117.96, QED 0.67
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(Cl)cc3)cc12
InChIKey: VWCSZVWZRTZNCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Binding affinity to LATS2 (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 337.81, ALogP 4.14, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: UAKPWAFLNKBBFC-JYRVWZFOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1795 nM (pChEMBL 5.75)
Descriptors: MW 327.41, ALogP 2.44, HBA 6, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: ZXDDMQWKXGSSLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) by FRET assay
Measurement: IC50 = 1483 nM (pChEMBL 5.829999923706055)
Descriptors: MW 525.96, ALogP 6.25, HBA 4, HBD 1, PSA 61.36, QED 0.34
Compound (SMILES): O=C(Nc1ccncc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: PSWLJFBVFRPCFU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.26, ALogP 2.33, HBA 6, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): CCOc1ccccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
InChIKey: QJRFBKYETDVAJQ-ZEQKJWHPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.73, ALogP 5.13, HBA 6, HBD 1, PSA 78.01, QED 0.45
Compound (SMILES): C[C@@H]1NC(=O)c2cc(-c3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc2SC[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: SSZDAFBCWHVROA-BNDGGGGKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of sCy5-MT-I from human MC4R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1149.26
Compound (SMILES): O=C1NC(N[C@@H]2CCCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-LQOIGFFLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCN(C6CCOCC6)CC5)C4)cc3OC)c12
InChIKey: UTRIBYAKSLGDQS-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 576.75, ALogP 3.87, HBA 11, HBD 3, PSA 136.47, QED 0.31
Compound (SMILES): CO[C@@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BLUWKUTNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: KZUQRBDBFQHGDF-NDKRRWIDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cells coexpressing wild type Galpha-oA, venus-tagged Gbeta-1 (156 to 239 residues), venus-tagged Ggamma2 (1 to 155 residues) and Rluc8 fused masGRK3ct assessed as Galpha-oA activation using coelenterazine as substrate incubated for 40 mins in presence of quinpirole by BRET based GPA assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 680.72, ALogP 4.91, HBA 6, HBD 2, PSA 79.36, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\c4ccc5c(c4)OCCO5)C(=O)N3)cc2)CC1
InChIKey: PBDZKKHARXQKND-RGEXLXHISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.49, ALogP 2.15, HBA 7, HBD 2, PSA 78.43, QED 0.74
Compound (SMILES): Cn1cnc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21
InChIKey: QMTWBCDTINIGKH-WJDWOHSUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: RFOWEVIHKPOKTL-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3302 nM (pChEMBL 5.480000019073486)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc3c(C)cc(=O)n(C)c3c2)c(C)n1
InChIKey: NIKNWIMZQISDHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of NanoBRET BRD Tracer-02 from Nanoluc-fused BRD9 bromodomain (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 294.35, ALogP 3.23, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: TUIZACKZGMXVOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 568.06, ALogP 6.5, HBA 6, HBD 1, PSA 65.9, QED 0.34
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CNC4CCC4)cc3OC)c12
InChIKey: YHLMNHFXQQXBQC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 409.54, ALogP 3.32, HBA 8, HBD 3, PSA 102.91, QED 0.44
Compound (SMILES): Cn1nc(Cc2ccc(NS(N)(=O)=O)cc2)c2ccccc2c1=O
InChIKey: ZBMUKGSKMVACJQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 8.5 measured after 60 mins
Measurement: IC50 = 4561 nM (pChEMBL 5.340000152587891)
Descriptors: MW 344.4, ALogP 1.14, HBA 5, HBD 2, PSA 107.08, QED 0.74
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CC5(CNC5)C4)cc3OC)c12
InChIKey: PTAOCICYHQCACQ-KRWDZBQOSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 466.59, ALogP 2.29, HBA 10, HBD 4, PSA 136.03, QED 0.35
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3ccccn3)nc12
InChIKey: XWYAVJVUYMVRSA-CABCVRRESA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)-driven CHK1 phosphorylation
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 411.53, ALogP 3.2, HBA 8, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2cnc3ncsc3c2)C(=O)N1
InChIKey: LTXUUTWWWRMQRN-OTUTYVNSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human recombinant DYRK3 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MKMIRPBCQUUNDQ-KQFVITFDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Antagonist activity at mouse MC5R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: COYCDCAUDJBGOV-YBEGLDIGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1868 nM (pChEMBL 5.730000019073486)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): COc1nc(C)ccc1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BZUXWEBTNNKFBN-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1865 nM (pChEMBL 5.730000019073486)
Descriptors: MW 365.42, ALogP 2.95, HBA 7, HBD 2, PSA 88.5, QED 0.7
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CN)C(N)=O
InChIKey: VNLHZFSFAHMSBP-PUHABZHSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Binding affinity to mouse MC4R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 771.66, ALogP -0.1, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1C
InChIKey: RVYFLJXKEYHVBR-IUXPMGMMSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.46, ALogP 3.53, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O
InChIKey: MHNXMBFPJDRQLN-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 842.74, ALogP 0.39, HBA 7, HBD 10, PSA 276.51, QED 0.03
Compound (SMILES): O=C1NC(N[C@H]2CCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JXQZHHAAJMQJKU-RYPVXOHGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CO[C@H]1CCCC[C@@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-WQVXJKCVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MKMIRPBCQUUNDQ-MBEDZMRZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Binding affinity to mouse MC4R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CCCCNc1nc(N)nc2c(CC)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: BAJWCHGXIJXYHX-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.58, ALogP 3.1, HBA 9, HBD 3, PSA 115.8, QED 0.44
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(Cl)cc3)cc12
InChIKey: VWCSZVWZRTZNCH-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Binding affinity to VPS34 (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 337.81, ALogP 4.14, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: UAKPWAFLNKBBFC-JYRVWZFOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 2.44, HBA 6, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): O=C(Nc1ccncc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: PSWLJFBVFRPCFU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.26, ALogP 2.33, HBA 6, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): CCOc1ccccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
InChIKey: QJRFBKYETDVAJQ-ZEQKJWHPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.73, ALogP 5.13, HBA 6, HBD 1, PSA 78.01, QED 0.45
Compound (SMILES): C[C@@H]1NC(=O)c2cc(-c3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc2SC[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: SSZDAFBCWHVROA-BNDGGGGKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of sCy5-MT-I from human MC5R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1149.26
Compound (SMILES): O=C1NC(N[C@@H]2CCCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-LQOIGFFLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCN(C6CCOCC6)CC5)C4)cc3OC)c12
InChIKey: UTRIBYAKSLGDQS-QHCPKHFHSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 576.75, ALogP 3.87, HBA 11, HBD 3, PSA 136.47, QED 0.31
Compound (SMILES): CO[C@@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BLUWKUTNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: KZUQRBDBFQHGDF-NDKRRWIDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cells coexpressing wild type Galpha-oA, venus-tagged Gbeta-1 (156 to 239 residues), venus-tagged Ggamma2 (1 to 155 residues) and Rluc8 fused masGRK3ct assessed as Galpha-oA activation using coelenterazine as substrate incubated for 40 mins in presence of quinpirole by BRET based GPA assay
Measurement: EC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 680.72, ALogP 4.91, HBA 6, HBD 2, PSA 79.36, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\c4ccc5c(c4)OCCO5)C(=O)N3)cc2)CC1
InChIKey: PBDZKKHARXQKND-RGEXLXHISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.49, ALogP 2.15, HBA 7, HBD 2, PSA 78.43, QED 0.74
Compound (SMILES): Cn1cnc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21
InChIKey: QMTWBCDTINIGKH-WJDWOHSUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: RFOWEVIHKPOKTL-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2984 nM (pChEMBL 5.53000020980835)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: TUIZACKZGMXVOP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 568.06, ALogP 6.5, HBA 6, HBD 1, PSA 65.9, QED 0.34
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CNC4CCC4)cc3OC)c12
InChIKey: YHLMNHFXQQXBQC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 409.54, ALogP 3.32, HBA 8, HBD 3, PSA 102.91, QED 0.44