lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-COJYKABBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence based assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: KWDVVKUGWLQPKD-RDHIYWLCSA-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 = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 517.42
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: XXIXFZAUCITSCM-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc2n1
InChIKey: CIICGXXZCWRFQE-UWVJOHFNSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2scnc2c1
InChIKey: CXRDTOPRYXCMRJ-GDNBJRDFSA-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 = 2636 nM (pChEMBL 5.579999923706055)
Descriptors: MW 340.45, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: FOKMEBMJOQIKNH-ZDXOVATRSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal/C-terminal His-tagged human recombinant full-length PRMT7 (2 to 692 residues) using histone GST-GAR as substrate and 3H-SAM as cosubstrate incubated for 60 mins by scintillation counter analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 594.59, ALogP -0.39, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GJRJYUZGBWRGKK-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 855.78, ALogP 0.59, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(Br)ccc2n1
InChIKey: JODDVKBKBLHAOT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA assessed as dissociation constant at 250 uM at 20 degreeC in presence of NADH by fluorescence spectroscopy
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 396.33, ALogP 6.04, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZRXNNNLXDZLQEL-AWQFTUOYSA-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 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.42, ALogP 0.77, HBA 9, HBD 3, PSA 188.6, QED 0.29
Compound (SMILES): CO[C@@H]1CCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-VMNIFKSYSA-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 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): CC(=O)N(CC#Cc1ccc(Cl)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OJTMOLQULTUMAM-DOVSJBTNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by addition of 9 times Km concentration of substrate in presence of 9 times Km concentration of SAM by fluorescence-based SAHH-coupled assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 516.39, ALogP 2.02, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): CCc1cc2c(cc1Cl)nc1c(=O)[nH]c(=O)nc-1n2CCOCC(C)C
InChIKey: IOHJEWFKBRNJIO-UHFFFAOYSA-N
Target: HAT1/Rbap46 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16576
Assay: Inhibition of C-terminal FLAG tagged full length human HAT1/Rbap46 transfected in HEK293F cells using histone H4 peptide as substrate and acetyl-CoA as cofactor preincubated for 10 mins followed by acetyl-CoA addition and measured after 1 hr by amplex red dye based fluorescence analysis
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 376.84, ALogP 2.47, HBA 6, HBD 1, PSA 89.87, QED 0.53
Compound (SMILES): Cc1nc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc2s1
InChIKey: ZBKFRVXDYILXFJ-WSVATBPTSA-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 392.53, ALogP 3.99, HBA 5, HBD 2, PSA 66.38, QED 0.76
Compound (SMILES): CN1CCN(c2ncc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1
InChIKey: OWDVXJJCVWTPPW-PXNMLYILSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1ccccc1C
InChIKey: PDAOEKSLYKFTKF-GOSISDBHSA-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 429.59, ALogP 3.56, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): CCc1nnc(-c2c(OC)cc(-c3cnc4cc(-c5cnn(C)c5)ccn34)cc2OC)o1
InChIKey: VOYZWDQJVPQGCO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by microfluidic mobility shift assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 430.47, ALogP 4.03, HBA 9, HBD 0, PSA 92.5, QED 0.4
Compound (SMILES): S=C(Nc1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: SJXZTTFVVYAFTL-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 = 8754 nM (pChEMBL 5.059999942779541)
Descriptors: MW 439.59, ALogP 4.74, HBA 4, HBD 1, PSA 44.29, QED 0.46
Compound (SMILES): CC(C)(c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1)C(F)(F)F
InChIKey: KVGTWUGUDPNRGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by DiscoverX KINOMEscan assay
Measurement: IC50 = 379.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 584.6, ALogP 5.93, HBA 7, HBD 3, PSA 117.54, QED 0.22
Compound (SMILES): O=C1NC(Nc2cncnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KQZBWTMAFLOSPA-BASWHVEKSA-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 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 322.35, ALogP 2.03, HBA 7, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccc(CC(=O)O)cn2)ncc1C(N)=O
InChIKey: MYTVQTWPMPXBGM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of EIF2AK3 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 393.4, ALogP 2.7, HBA 7, HBD 4, PSA 139.46, QED 0.46
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNC(=O)c4cccnc4)cc4ccccc43)CC2)CC1
InChIKey: QTTZYJWQRRKUIV-WZJNIGMMSA-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 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 458.65, ALogP 5.82, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Cn1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1
InChIKey: QNWARURWFRZNNO-WDZFZDKYSA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 324.37, ALogP 1.97, HBA 7, HBD 2, PSA 84.2, QED 0.71
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C(C)C)C5)cc3OC)c12
InChIKey: HUUVHALKIFCMAJ-QFIPXVFZSA-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 536.73, ALogP 4.19, HBA 10, HBD 3, PSA 127.24, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: VSVJBCKLXDHEJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by DiscoverX KINOMEscan assay
Measurement: IC50 = 331.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 530.63, ALogP 5.38, HBA 7, HBD 3, PSA 117.54, QED 0.28
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
InChIKey: BCWWZZGWWRAFTN-MBXISCNBSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC cells assessed as induction of RANTES release incubated for 20 hrs by ELISA
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1445.22
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
InChIKey: FFLZJHQACIRPJU-MBXISCNBSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC cells assessed as induction of RANTES release incubated for 20 hrs by ELISA
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1445.13
Compound (SMILES): COc1c(OCC2CC2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: ZMZGFAGXALOLIK-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of recombinant PDE8A1 (480 to 828 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 553.66, ALogP 7.41, HBA 7, HBD 0, PSA 80.02, QED 0.16
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): C[n+]1ccc(I)cc1
InChIKey: CMNPLPHOVMUCLQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate and 100 nM HDAC8 preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.03, ALogP 1.12, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(=O)NO)cc1
InChIKey: JUIHREVFVXLZPR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 448.53, ALogP 3.87, HBA 8, HBD 4, PSA 111.64, QED 0.29
Compound (SMILES): C[C@H]1CCN1c1nc(N2CC[C@H](CCC(=O)O)C2)c2c(n1)C(F)(F)CC2
InChIKey: AIYUIFPRCKEHOE-RYUDHWBXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes at 10 uM preincubated for 30 mins followed by substrate addition and measured after 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.41, ALogP 2.8, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)COC)CC3)CC2)c1Cl
InChIKey: YFCLKFMYEUGDOO-KESTWPANSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-spiperone from D4 receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 422.01, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Nc1ncc(-c2cn(C34CC(F)(C3)C4)c([C@@H](O)C(F)(F)F)n2)cc1OC(F)(F)F
InChIKey: XUOJHVFYSAMHNK-GWMXKSKGSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: DLK Kd Determinations: A fusion protein of full length of human DLK (amino acids 1-859) and the DNA binding domain of NFkB was expressed in transiently transfected HEK293 cells. From these HEK 293 cells, extracts were prepared in M-PER extraction buffer (Pierce) in the presence of Protease Inhibitor Cocktail Complete (Roche) and Phosphatase Inhibitor Cocktail Set II (Merck) per manufacturers' instructions. The DLK fusion protein was labeled with a chimeric double-stranded DNA tag containing the NFkB binding site (5′-GGGAATTCCC-3′, SEQ ID NO:1) fused to an amplicon for qPCR readout, which was added directly to the expression extract (the final concentration of DNA-tag in the binding reaction is 0.1 nM).Streptavidin-coated magnetic beads (Dynal M280) were treated with a biotinylated small molecule ligand for 30 minutes at room temperature to generate affinity resins the binding assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding.
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.29, ALogP 3.62, HBA 6, HBD 2, PSA 86.19, QED 0.73
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-COJYKABBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in vascular cell adhesion molecule 1-induced cell adhesion coated wells by fluorescence based assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: XXIXFZAUCITSCM-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 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc2n1
InChIKey: CIICGXXZCWRFQE-UWVJOHFNSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2scnc2c1
InChIKey: CXRDTOPRYXCMRJ-GDNBJRDFSA-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 340.45, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: FOKMEBMJOQIKNH-ZDXOVATRSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal/C-terminal His-tagged human recombinant full-length PRMT8 (61 to 394 residues) using histone H4 as substrate and 3H-SAM as cosubstrate incubated for 60 mins by scintillation counter analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 594.59, ALogP -0.39, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GJRJYUZGBWRGKK-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 855.78, ALogP 0.59, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(Br)ccc2n1
InChIKey: JODDVKBKBLHAOT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA assessed as dissociation constant at 250 uM at 30 degreeC in presence of NADH by fluorescence spectroscopy
Measurement: Kd = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 396.33, ALogP 6.04, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): CO[C@@H]1CCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-VMNIFKSYSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): CC(=O)N(CC#Cc1ccc(Cl)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OJTMOLQULTUMAM-DOVSJBTNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length wild-type human NNMT (1 to 270 residues) expressed in Escherichia coli BL21(DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 516.39, ALogP 2.02, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): Cc1nc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc2s1
InChIKey: ZBKFRVXDYILXFJ-WSVATBPTSA-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 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.53, ALogP 3.99, HBA 5, HBD 2, PSA 66.38, QED 0.76
Compound (SMILES): CN1CCN(c2ncc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1
InChIKey: OWDVXJJCVWTPPW-PXNMLYILSA-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 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1ccccc1C
InChIKey: PDAOEKSLYKFTKF-GOSISDBHSA-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 429.59, ALogP 3.56, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): CCc1nnc(-c2c(OC)cc(-c3cnc4cc(-c5cnn(C)c5)ccn34)cc2OC)o1
InChIKey: VOYZWDQJVPQGCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 by microfluidic mobility shift assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 430.47, ALogP 4.03, HBA 9, HBD 0, PSA 92.5, QED 0.4
Compound (SMILES): CC(C)(c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1)C(F)(F)F
InChIKey: KVGTWUGUDPNRGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by DiscoverX KINOMEscan assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.6, ALogP 5.93, HBA 7, HBD 3, PSA 117.54, QED 0.22
Compound (SMILES): O=C1NC(Nc2cncnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KQZBWTMAFLOSPA-BASWHVEKSA-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 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 322.35, ALogP 2.03, HBA 7, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccc(CC(=O)O)cn2)ncc1C(N)=O
InChIKey: MYTVQTWPMPXBGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: Inhibition of MAP3K2 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 393.4, ALogP 2.7, HBA 7, HBD 4, PSA 139.46, QED 0.46
Compound (SMILES): Cn1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1
InChIKey: QNWARURWFRZNNO-WDZFZDKYSA-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 = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 324.37, ALogP 1.97, HBA 7, HBD 2, PSA 84.2, QED 0.71
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C(C)C)C5)cc3OC)c12
InChIKey: HUUVHALKIFCMAJ-QFIPXVFZSA-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 536.73, ALogP 4.19, HBA 10, HBD 3, PSA 127.24, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: VSVJBCKLXDHEJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by DiscoverX KINOMEscan assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.63, ALogP 5.38, HBA 7, HBD 3, PSA 117.54, QED 0.28
Compound (SMILES): COc1c(OCC2CC2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: ZMZGFAGXALOLIK-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A2 (181 to 506 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cGMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.66, ALogP 7.41, HBA 7, HBD 0, PSA 80.02, QED 0.16
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-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 = 4977 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(=O)NO)cc1
InChIKey: JUIHREVFVXLZPR-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using Ac-ETDKrnyr-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.53, ALogP 3.87, HBA 8, HBD 4, PSA 111.64, QED 0.29
Compound (SMILES): C[C@H]1CCN1c1nc(N2CC[C@H](CCC(=O)O)C2)c2c(n1)C(F)(F)CC2
InChIKey: AIYUIFPRCKEHOE-RYUDHWBXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Time dependent inhibition of CYP1A2 in human liver microsomes at 10 uM preincubated for 30 mins followed by substrate addition and measured after 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.41, ALogP 2.8, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)COC)CC3)CC2)c1Cl
InChIKey: YFCLKFMYEUGDOO-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 422.01, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-COJYKABBSA-N
Target: Integrin alpha4/beta7 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Binding affinity to alpha4beta7 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in mucosal vascular add-ressin cell adhesion molecule 1 coated wells by fluorescence based assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: XXIXFZAUCITSCM-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 = 2185 nM (pChEMBL 5.659999847412109)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc2n1
InChIKey: CIICGXXZCWRFQE-UWVJOHFNSA-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 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2scnc2c1
InChIKey: CXRDTOPRYXCMRJ-GDNBJRDFSA-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 340.45, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GJRJYUZGBWRGKK-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 855.78, ALogP 0.59, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CO[C@@H]1CCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-VMNIFKSYSA-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): CC(=O)N(CC#Cc1ccc(Cl)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OJTMOLQULTUMAM-DOVSJBTNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT in human 769-P cells assessed as MNA level incubated for 24 hrs by MRM analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 516.39, ALogP 2.02, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): Cc1nc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc2s1
InChIKey: ZBKFRVXDYILXFJ-WSVATBPTSA-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 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 392.53, ALogP 3.99, HBA 5, HBD 2, PSA 66.38, QED 0.76
Compound (SMILES): CN1CCN(c2ncc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1
InChIKey: OWDVXJJCVWTPPW-PXNMLYILSA-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1ccccc1C
InChIKey: PDAOEKSLYKFTKF-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.59, ALogP 3.56, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): O=C1NC(Nc2cncnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KQZBWTMAFLOSPA-BASWHVEKSA-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 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.35, ALogP 2.03, HBA 7, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): Cn1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1
InChIKey: QNWARURWFRZNNO-WDZFZDKYSA-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 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 324.37, ALogP 1.97, HBA 7, HBD 2, PSA 84.2, QED 0.71
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C(C)C)C5)cc3OC)c12
InChIKey: HUUVHALKIFCMAJ-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 5 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 536.73, ALogP 4.19, HBA 10, HBD 3, PSA 127.24, QED 0.33
Compound (SMILES): COc1c(OCC2CC2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: ZMZGFAGXALOLIK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A2 (449 to 770 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 553.66, ALogP 7.41, HBA 7, HBD 0, PSA 80.02, QED 0.16
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-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 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(=O)NO)cc1
InChIKey: JUIHREVFVXLZPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 448.53, ALogP 3.87, HBA 8, HBD 4, PSA 111.64, QED 0.29
Compound (SMILES): C[C@H]1CCN1c1nc(N2CC[C@H](CCC(=O)O)C2)c2c(n1)C(F)(F)CC2
InChIKey: AIYUIFPRCKEHOE-RYUDHWBXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Time dependent inhibition of CYP2C19 in human liver microsomes at 10 uM preincubated for 30 mins followed by substrate addition and measured after 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.41, ALogP 2.8, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)COC)CC3)CC2)c1Cl
InChIKey: YFCLKFMYEUGDOO-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-5-HT from 5HT2A receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.01, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-COJYKABBSA-N
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11215
Assay: Binding affinity to alphaMbeta2 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibrinogen coated wells by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: XXIXFZAUCITSCM-YBEGLDIGSA-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 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc2n1
InChIKey: CIICGXXZCWRFQE-UWVJOHFNSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2scnc2c1
InChIKey: CXRDTOPRYXCMRJ-GDNBJRDFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GJRJYUZGBWRGKK-MBEDZMRZSA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 855.78, ALogP 0.59, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CO[C@@H]1CCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-VMNIFKSYSA-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 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): CC(=O)N(CC#Cc1ccc(Cl)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OJTMOLQULTUMAM-DOVSJBTNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT in human 769-P cells assessed as MNA level incubated for 48 hrs by MRM analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 516.39, ALogP 2.02, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): Cc1nc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc2s1
InChIKey: ZBKFRVXDYILXFJ-WSVATBPTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.53, ALogP 3.99, HBA 5, HBD 2, PSA 66.38, QED 0.76
Compound (SMILES): CN1CCN(c2ncc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1
InChIKey: OWDVXJJCVWTPPW-PXNMLYILSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1ccccc1C
InChIKey: PDAOEKSLYKFTKF-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4-T (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.59, ALogP 3.56, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): O=C1NC(Nc2cncnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KQZBWTMAFLOSPA-BASWHVEKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 322.35, ALogP 2.03, HBA 7, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): Cn1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1
InChIKey: QNWARURWFRZNNO-WDZFZDKYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 4163 nM (pChEMBL 5.380000114440918)
Descriptors: MW 324.37, ALogP 1.97, HBA 7, HBD 2, PSA 84.2, QED 0.71
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C(C)C)C5)cc3OC)c12
InChIKey: HUUVHALKIFCMAJ-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 536.73, ALogP 4.19, HBA 10, HBD 3, PSA 127.24, QED 0.33
Compound (SMILES): COc1c(OCC2CC2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: ZMZGFAGXALOLIK-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6 in human hepatocytes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 553.66, ALogP 7.41, HBA 7, HBD 0, PSA 80.02, QED 0.16
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6494 nM (pChEMBL 5.190000057220459)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(=O)NO)cc1
InChIKey: JUIHREVFVXLZPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 448.53, ALogP 3.87, HBA 8, HBD 4, PSA 111.64, QED 0.29
Compound (SMILES): C[C@H]1CCN1c1nc(N2CC[C@H](CCC(=O)O)C2)c2c(n1)C(F)(F)CC2
InChIKey: AIYUIFPRCKEHOE-RYUDHWBXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Time dependent inhibition of CYP2D6 in human liver microsomes at 10 uM preincubated for 30 mins followed by substrate addition and measured after 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.41, ALogP 2.8, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)COC)CC3)CC2)c1Cl
InChIKey: YFCLKFMYEUGDOO-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-HT from 5HT2B receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 422.01, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-COJYKABBSA-N
Target: Integrin alpha1/beta2 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Binding affinity to alpha1beta2 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in ICAM-1 coated wells by fluorescence based assay
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: XXIXFZAUCITSCM-YBEGLDIGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc2n1
InChIKey: CIICGXXZCWRFQE-UWVJOHFNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 4302 nM (pChEMBL 5.369999885559082)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2scnc2c1
InChIKey: CXRDTOPRYXCMRJ-GDNBJRDFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GJRJYUZGBWRGKK-MBEDZMRZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Binding affinity to mouse MC5R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 855.78, ALogP 0.59, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CO[C@@H]1CCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-VMNIFKSYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): Cc1nc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc2s1
InChIKey: ZBKFRVXDYILXFJ-WSVATBPTSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.53, ALogP 3.99, HBA 5, HBD 2, PSA 66.38, QED 0.76