lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@H](CCc2ccccc2)NC(=O)COCCOc2ccc(F)cc2CN1C#N
InChIKey: JTFQPOXFMKBYHL-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate incubated for 60 mins
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 440.48, ALogP 2.01, HBA 6, HBD 1, PSA 94.9, QED 0.73
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: BCHUTGPRIRJQFG-PDOICOKGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 547.62, ALogP 0.83, HBA 7, HBD 5, PSA 188, QED 0.32
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: MMDUKUSNQNWVET-VYUBKLCTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 Main protease assessed as inhibition constant by Surface Plasmon Resonance
Measurement: Kd = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 564.5, ALogP -1.75, HBA 14, HBD 10, PSA 250.97, QED 0.17
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1cccc(OCc2ccccn2)c1
InChIKey: XAVHKABOXOYUIP-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 376.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): O=C(O)c1cc(NC(=O)c2cccc(Oc3ccccc3)c2)cc(-c2cccc(OCC3CC3)c2)c1
InChIKey: AJHUKENAWLZUOI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of recombinant human FABP3 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.53, ALogP 6.89, HBA 4, HBD 2, PSA 84.86, QED 0.27
Compound (SMILES): CN1CC(CO)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: UQBDJYGROQPRKZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 401.81, ALogP 3.4, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(=O)Nc3cccc(C)n3)cc2)CC1.[I-]
InChIKey: ZFDOHGIJGPRTHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Agonist activity at alpha9alpha10 nAChR (unknown origin)
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 353.49, ALogP 3.32, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(O)c3)o2)sc(C)c1C
InChIKey: OQAHRDIOTHFXTR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Inhibition of GST-tagged human FKBP52 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.51, ALogP 4.03, HBA 9, HBD 2, PSA 114.55, QED 0.42
Compound (SMILES): COc1cc(OC)cc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)c1
InChIKey: WKGNGXTXGDBEDM-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in CHO cells by cAMP assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.49, ALogP 5, HBA 8, HBD 1, PSA 92.95, QED 0.29
Compound (SMILES): O=C(Nc1ccc(O)cc1)[C@@H]1Cc2ccccc2CN1C(=O)CCO
InChIKey: MUITXGFVIRVGHN-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 1.67, HBA 4, HBD 3, PSA 89.87, QED 0.74
Compound (SMILES): O=C(NCCCO)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: GRHDTNANZAYFHJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 425.49, ALogP 3.5, HBA 6, HBD 2, PSA 91.24, QED 0.46
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1cccc2ccccc12
InChIKey: KCYJHFAUIZYLPL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 472.59, ALogP 5.96, HBA 4, HBD 1, PSA 48.47, QED 0.34
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCc4noc5cc(F)ccc45)CC[C@@H]32)N1
InChIKey: JJHIIWQWDBQHAU-PXNSSMCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 406.46, ALogP 3.53, HBA 5, HBD 1, PSA 61.61, QED 0.72
Compound (SMILES): Cc1cc(-n2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)n2)ncc1C#N
InChIKey: FFYDHKWBNARYFQ-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 3 to 8 mins by whole cell manual patch clamp assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 404.43, ALogP 1.64, HBA 9, HBD 2, PSA 125.95, QED 0.59
Compound (SMILES): N[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)C1
InChIKey: VQBHHVIUAXNAOC-QFIPXVFZSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 436.52, ALogP 4.98, HBA 5, HBD 1, PSA 76.77, QED 0.43
Compound (SMILES): Cc1cncc(-n2c(=O)c3nn(C)cc3c3ccc(C(F)(F)F)nc32)c1
InChIKey: ZDHIBUCTZDZFKB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 1773 nM (pChEMBL 5.75)
Descriptors: MW 359.31, ALogP 2.99, HBA 6, HBD 0, PSA 65.6, QED 0.52
Compound (SMILES): CN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: RLIAVHUKOUDZDN-FFAYTRQJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6345 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.46, ALogP 2.57, HBA 5, HBD 1, PSA 92.83, QED 0.84
Compound (SMILES): O=C(NC(C(=O)O)c1cccnc1)c1cccc(OCc2cccnc2)c1
InChIKey: JUMPCDMOMUACQH-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 363.37, ALogP 2.61, HBA 5, HBD 2, PSA 101.41, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2cnc3c(-c4ccc(F)c(F)c4)ncnc32)cc1
InChIKey: FRMYRJLJMOMOEN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 391.38, ALogP 3.94, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NCCO)c(C)c1C2=O
InChIKey: JLULQRODLBZBKE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant His-tagged STAT3 (127 to 722 residues) (unknown origin) expressed in Escherichia coli BL-21 Star (De3) pLysS by bio-layer interferometry assay
Measurement: Kd = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 304.26, ALogP 0.38, HBA 7, HBD 2, PSA 122.64, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CC2CCc3c(c4cc(F)ccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: PMMVDYHPOHPNFB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 550.63, ALogP 4.25, HBA 7, HBD 2, PSA 104.11, QED 0.36
Compound (SMILES): Cc1cc(NS(=O)(=O)Cc2ccccc2)c(F)cc1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: IFKMTMVDPOQDQT-NRFANRHFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 548.64, ALogP 4.88, HBA 8, HBD 3, PSA 118.13, QED 0.27
Compound (SMILES): C=CC(=O)N1CC(Oc2nn(C(C)(C)C)c3ncnc(N)c23)C1
InChIKey: OPHDFABOUWVUBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) harboring cysteine at alphaD-1 position by LanthaScreen assay
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 316.37, ALogP 0.94, HBA 7, HBD 1, PSA 99.16, QED 0.85
Compound (SMILES): CNC(=O)c1cc2nccc(N)c2[nH]1
InChIKey: VPGSROXDWGFGCB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 170000 nM (pChEMBL 3.7699999809265137)
Descriptors: MW 190.21, ALogP 0.5, HBA 3, HBD 3, PSA 83.8, QED 0.61
Compound (SMILES): O=C(OC[C@@H]1CCN1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: FRPSIASNKOJOII-MYIZJDFTSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 2.38, HBA 5, HBD 3, PSA 77.59, QED 0.68
Compound (SMILES): C=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3cccc(COc4ccc5c(c4)CN(C)C5=O)c3)n2)C[C@H]1C
InChIKey: BSWXZHWRJQQHJJ-RLWLMLJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 533.63, ALogP 5.12, HBA 6, HBD 0, PSA 80.56, QED 0.31
Compound (SMILES): CCCCc1ccc(-c2cc(O)cc(=O)[nH]2)cc1
InChIKey: VJYBEHVHDJUDSM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by Topcount scintillation counting method
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 243.31, ALogP 3.09, HBA 2, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(Cc2ccccc2)C1=O)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: KIYZRANEFPEAJE-UZVDJONISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.6, ALogP 1.39, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(NC3CCCNC3)nc3c(C(C)C)cnn23)cc1
InChIKey: KOFUCJJVAIILNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 174.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 436.56, ALogP 3.37, HBA 8, HBD 4, PSA 108.27, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CNC(=O)Nc1ccc(F)cc1F)cn2CC(=O)N1CCCC1
InChIKey: APCYMRDKSZTDES-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin)
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 442.47, ALogP 3.87, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(N2CCN(c3ccc(C(=O)N4CCCCC4)cn3)C2=O)n1
InChIKey: YYDAVPRQAZMDBZ-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using STK-substrate biotin as substrate by TR-FRET assay
Measurement: EC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 476.54, ALogP 2.36, HBA 8, HBD 1, PSA 120.58, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Cn2ncc3ccc(Br)cc32)ccc1F
InChIKey: YTUFDWZVYPHDSZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 374.21, ALogP 4.11, HBA 3, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): Cc1cccc(CC(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)c1
InChIKey: SABIDVKHCJFOET-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 10650 nM (pChEMBL 4.96999979019165)
Descriptors: MW 450.59, ALogP 5.05, HBA 4, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c(-n2ccnc2)c1
InChIKey: AACAOIDOQXDMCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 9896 nM (pChEMBL 5)
Descriptors: MW 503.61, ALogP 3.48, HBA 10, HBD 2, PSA 114.5, QED 0.38
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3csc(O)n3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cc(Cl)c(F)c(Cl)c1
InChIKey: DVPGXGAXHCQJRA-UVLCOCDESA-N
Target: Galectin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P16045
Assay: Binding affinity to mouse galectin-1 assessed as dissociation constant by fluorescein probe based fluorescence polarization assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 523.4, ALogP 2.98, HBA 11, HBD 3, PSA 122.75, QED 0.42
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(S(=O)(=O)c2cc[nH]n2)n1
InChIKey: PUVDGMJXZNQHMY-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 0.29, HBA 9, HBD 1, PSA 135.21, QED 0.67
Compound (SMILES): COc1ccc2c(Cn3cc(-c4cc(-c5cccc(C#N)c5C)nc(N)n4)nn3)c[nH]c2c1
InChIKey: ZSGNSAAUKKWFCW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 436.48, ALogP 3.7, HBA 8, HBD 2, PSA 131.32, QED 0.43
Compound (SMILES): Cl.NCC(=O)N1CCC(CCCn2nnc(-c3ccccc3)n2)CC1
InChIKey: WFXUGWDFBGTEDW-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 1.32, HBA 6, HBD 1, PSA 89.93, QED 0.86
Compound (SMILES): COCCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(OC)c(OC)c5)c4c3)cc2)CC1
InChIKey: WEFWHWXSNIFKCJ-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Activation of IL-2 in human Jurkat cells incubated for 24 hrs by ELISA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.59, ALogP 4.68, HBA 6, HBD 1, PSA 62.85, QED 0.4
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3ccco3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: MYHYECFOCSQRBC-PRIMNGNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 383.41, ALogP 1.46, HBA 9, HBD 3, PSA 132.45, QED 0.46
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cccnc4)cc3)cc2)n1
InChIKey: XIPKLUVSTOVOJP-RXFWQSSRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 509.3 nM (pChEMBL 6.289999961853027)
Descriptors: MW 522.61, ALogP 5.95, HBA 7, HBD 2, PSA 109.34, QED 0.29
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: SIBLSPCSUDHAGB-FGVWYHQHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4416 nM (pChEMBL 5.360000133514404)
Descriptors: MW 405.48, ALogP 3.1, HBA 5, HBD 1, PSA 92.83, QED 0.79
Compound (SMILES): Cc1cc(CN2CCN(c3cnc(C(F)(F)F)nc3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: FRZXYGPWRHWMCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 452.48, ALogP 3.68, HBA 6, HBD 1, PSA 78.79, QED 0.72
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2cc(Cl)cnc12
InChIKey: VJANIOXYVBRDKG-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 7034 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): C[C@H]1CCCOc2ncc(-c3ccncc3)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIKey: FTWIOZMBZSUXSP-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 phosphorylation in HEK293T cells incubated for 1 hr
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 427.47, ALogP 3.78, HBA 8, HBD 1, PSA 107.71, QED 0.49
Compound (SMILES): NCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C/C(=O)N2CCC[C@](Cc3ccccc3)(C2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCc2ccccc2CC(=O)N1
InChIKey: IVPJOZJMDMPIBO-RSRLQWHCSA-N
Target: Peptidyl-prolyl cis-trans isomerase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNP9
Assay: Inhibition of CypE (unknown origin) assessed as apparent inhibition constant incubated for 24 hrs by Competition anisotropy binding assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 856.04, ALogP 2.74, HBA 8, HBD 6, PSA 201.06, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCCC1
InChIKey: IFBBMGJNWPIWJK-XPGKHFPBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 520.63, ALogP 1.52, HBA 5, HBD 4, PSA 141.83, QED 0.4
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(CCO)cc3)cc12
InChIKey: SCYRSMZWTVZXCL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.47, ALogP 3.02, HBA 5, HBD 2, PSA 74.27, QED 0.7
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: NCFHQJFUNMIGKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 407.52, ALogP 3.74, HBA 7, HBD 1, PSA 64.32, QED 0.71
Compound (SMILES): CCOc1cc(C(F)(F)F)c(OCC)cc1C1CCCNC1
InChIKey: AOZTZRDKCNMWKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 317.35, ALogP 3.97, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: JKIIGSYRQKRWIC-LJQANCHMSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 552.96, ALogP 4.72, HBA 4, HBD 3, PSA 107.61, QED 0.41
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(-c4cn(CCOCCOCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c3)oc12
InChIKey: VWZBHIUJSIXBNL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 3951 nM (pChEMBL 5.400000095367432)
Descriptors: MW 817.81, ALogP 4.41, HBA 15, HBD 1, PSA 199.85, QED 0.08
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4(CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)C3)cc21
InChIKey: PFCQJGOPSGIJLD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 552.46, ALogP 6.9, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(-c2noc(CC3CCCN(Cc4cccc(F)c4C)C3)n2)cc1
InChIKey: XUQDFSFZNBVXGS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) demyristoylation expressed in Escherichia coli BL21 (DE3) using ZMML as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 529.62, ALogP 6.29, HBA 6, HBD 2, PSA 92.52, QED 0.28
Compound (SMILES): O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: MSRSJTKAAMLBIP-HXUWFJFHSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 444.41, ALogP 4.11, HBA 4, HBD 2, PSA 88.52, QED 0.55
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2F)cc1)C(N)=O)C(C)(C)C
InChIKey: NIMXYFRQTNERTE-OUJCMCIWSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 526.61, ALogP 1.52, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(NC2CCCCC2)n1)c1nccs1
InChIKey: UKSFFJWPIZCTJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 131.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 449.58, ALogP 3.68, HBA 9, HBD 2, PSA 91.99, QED 0.59
Compound (SMILES): CCOCC1(COCC)CCC(Oc2ccccc2CN(C)CCNC)CC1.Cl.Cl
InChIKey: VHMYLKYERVHQFF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.58, ALogP 3.72, HBA 5, HBD 1, PSA 42.96, QED 0.55
Compound (SMILES): COc1cc2ncc3ncn(Cc4ccc(CS(N)(=O)=O)cn4)c3c2cc1OC
InChIKey: WVVXUEWKONNCCZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP-1 using AMP-pNP as substrate incubated for 20 mins by absorbance based plate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 413.46, ALogP 1.83, HBA 8, HBD 1, PSA 122.22, QED 0.51
Compound (SMILES): N#Cc1ccccc1CN1CCC(Nc2c(-c3cc[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: ZRWJUDRUNCAWKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 396.5, ALogP 4.51, HBA 4, HBD 3, PSA 83.53, QED 0.46
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3noc(C4CCOCC4)n3)c2)C2(C)CN(C)C2)cc1
InChIKey: XSTONGWTVUQNEZ-NDEPHWFRSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 461.61, ALogP 4.94, HBA 6, HBD 1, PSA 71.62, QED 0.56
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4c(F)cccc4F)c3c2)COc2ccccc21
InChIKey: YCDHAQNWGVXYBU-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2c2ccccc2)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: VOERMTQDMCBSJS-PJDWXPNFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 146.66 nM (pChEMBL 6.829999923706055)
Descriptors: MW 582.66, ALogP 7.06, HBA 7, HBD 2, PSA 109.34, QED 0.18
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC[C@@H]3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: XAAZYOXXBPRYRS-VQJSHJPSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 812.95, ALogP 9.11, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): COc1ccc2nc(C(=O)NC3CCCCC3)sc2c1
InChIKey: AMFDRQZGRUOYMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 290.39, ALogP 3.37, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(C)c(C#N)ncc3[nH]2)cc1O
InChIKey: IZGYTCJOWJTOAB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition Assay: Materials:    Assay Buffer: 1 mM CaCl2, 0.2 mM ZnCl2, 50 mM Tris, pH 9.0    Substrate: 8 mM Thymidine 5′-monophosphate p-nitrophenol ester sodium salt (Sigma Cat # T4510)    Enzyme: 5 ng/μL Recombinant Human ENPP-1 Protein (R&D Cat #6136-EN-010) DMSO    96-well clear assay platesMethods:An eight point serial dilution of drugs was prepared in 10× in assay buffer with the final assay concentrations starting at 10 μM, 3 μM, 1 μM, 0.3 μM . . . 0 μM. A dilution of DMSO was included as a control. The assay plate was set up as follows with each well in duplicate: 81 μL assay buffer+10 μL ENPP1 inhibitor or DMSO+5 μL Substrate+4 μL Enzyme. Both the enzyme and substrate were added to opposite sides of the well to ensure that there was no interaction until all wells had both components. The plate was then centrifuged gently for 10 seconds, followed by an incubation at 37° C. for 45 minutes. The reaction was quantified by measuring absorbance at 405 nm using the Envision.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.41, ALogP 2.58, HBA 7, HBD 3, PSA 123.92, QED 0.59
Compound (SMILES): CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2cc(OCC(=O)NCCOCP(C)(C)=O)ccc21
InChIKey: DXVNYGRCASBPNU-UHFFFAOYSA-O
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 567.01, ALogP 2.02, HBA 9, HBD 3, PSA 154.34, QED 0.16
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)CCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: JZZQCWSGCPALEP-NTCAYCPXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 465.6, ALogP 3.12, HBA 5, HBD 4, PSA 112.22, QED 0.18
Compound (SMILES): Nc1cccc(-c2c(-c3cn[nH]c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: NEAJWUKNRWPSCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 599.58, ALogP 6.2, HBA 9, HBD 3, PSA 153.95, QED 0.18
Compound (SMILES): COC/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: GUWKSSYTKOMQOX-AVAOGFIGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 551.65, ALogP 5.16, HBA 9, HBD 0, PSA 100.19, QED 0.26
Compound (SMILES): N#Cc1ccc(OCCn2c(O)nc3c(N)ncnc32)cc1
InChIKey: GMPZSQLBUVZIEX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant NSD2 (942 to 1240 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.29, ALogP 1.06, HBA 8, HBD 2, PSA 122.87, QED 0.74
Compound (SMILES): Cc1cc(CN2C(=O)[C@H](C)N(C)c3nc(Nc4cc(F)c(O)c(F)c4)ncc32)on1
InChIKey: AZJKTFMVKCDMSG-JTQLQIEISA-N
Target: Serine/threonine-protein kinase VRK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y07
Assay: Inhibition of full-length VRK2 (unknown origin) using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: IC50 > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 416.39, ALogP 2.87, HBA 8, HBD 2, PSA 107.62, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: JGLGMFHQGRAHAO-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 376.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc23)cc1OC
InChIKey: OITNCQRMZYHJKO-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Activation of IL-2 in human Jurkat cells incubated for 24 hrs by ELISA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 4.66, HBA 5, HBD 1, PSA 53.62, QED 0.47
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(Nc2cn[nH]c2)n1
InChIKey: HUZPZZNYAAUFLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.06, ALogP 6.71, HBA 8, HBD 3, PSA 134.78, QED 0.18
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AIAPZNJOJFJSQR-CUPIEXAXSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of N-terminal 6His-tagged human recombinant TMPRSS2 (106 to 492 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 793.95, ALogP 3.23, HBA 9, HBD 8, PSA 233.28, QED 0.04
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1)N1CCOCC1
InChIKey: IPJHWPFFKVRFPR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 437.5, ALogP 3.86, HBA 6, HBD 0, PSA 71.45, QED 0.48
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC3c3ccccc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: HJKZIXIAJKBXIJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 758.86, ALogP 7.84, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CCN1C(=O)N(c2ccc(C3CC3)cc2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: MWQKGNAORRKIIL-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in human Mesenchymal stem cells assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 411.55, ALogP 3.61, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)c(NS(=O)(=O)c2cccnc2)c1
InChIKey: OCTAMPFCOFOSRT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 467.53, ALogP 3.66, HBA 8, HBD 2, PSA 123.17, QED 0.43
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc5ccccc5c4)cs3)c(=O)oc12
InChIKey: YBEYJRXDMOLVDP-LQKURTRISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 455.54, ALogP 6.3, HBA 7, HBD 1, PSA 76.72, QED 0.18
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Oc3ccc(Cl)cc3)c2)cc1O
InChIKey: LJRHVDQOJZMFTI-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 6-carboxylic fluorescein substrate by fluorescence assay
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 341.75, ALogP 4.6, HBA 4, HBD 2, PSA 79.65, QED 0.72
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2cccc(Cl)c2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: USLQMSCWXYWOMC-KDXMTYKHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 854.43, ALogP 8.46, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)cn1
InChIKey: KSGRHPFFOUUFPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 462.5, ALogP 1.97, HBA 8, HBD 2, PSA 113.24, QED 0.67
Compound (SMILES): COc1cc(C2CCCNC2)c(OC)cc1Cl
InChIKey: DMIFTRWDVOHLPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 255.74, ALogP 2.82, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)CCCCNC(=O)/C=C/c3cccnc3)cc2)n1
InChIKey: GLCBRQFDVVWJFH-TWELOPNOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 404.9 nM (pChEMBL 6.389999866485596)
Descriptors: MW 571.68, ALogP 4.96, HBA 8, HBD 3, PSA 138.44, QED 0.19
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
InChIKey: YXUMPORQBWZLMR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 130.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 631.65, ALogP 7.78, HBA 8, HBD 1, PSA 97.92, QED 0.19
Compound (SMILES): O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NNC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: GXOMQJCXRLJAFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type B-RAF (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 608.07, ALogP 5.94, HBA 7, HBD 3, PSA 105.12, QED 0.15
Compound (SMILES): COc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(CCN2CCOCC2)c1=O
InChIKey: FQUUPLFMLATBQZ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 510.53, ALogP 1.43, HBA 12, HBD 2, PSA 146.44, QED 0.37
Compound (SMILES): O=C(NC1CNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ZZGUXKVYHYPOAE-XEUUEJNQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 1.56, HBA 4, HBD 4, PSA 80.39, QED 0.62
Compound (SMILES): Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2(C)NC(c3ccc(-c4scnc4C)cc3)=NO2)C(C)(C)C)on1
InChIKey: LUBCKIRZHKYOOW-UIFSOBQWSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate assessed as dissociation constant incubated for 1 hrs by tracer based NanoBRET assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 523.66, ALogP 4.2, HBA 9, HBD 2, PSA 113.08, QED 0.52
Compound (SMILES): Cc1cc(-c2nccn2Cc2ccc(Cl)cc2)cn(C)c1=O
InChIKey: KFIZSSYYPAMODW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.79, ALogP 3.26, HBA 4, HBD 0, PSA 39.82, QED 0.74
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: HMEOHCCVXACCNA-MDAYSTJASA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 2559.98
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: IHWPUDTUIZEHDW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.87, ALogP 4.17, HBA 7, HBD 1, PSA 120.02, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O
InChIKey: QXCXMVYVUHVFLP-UHFFFAOYSA-N
Target: ADP-sugar pyrophosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK9
Assay: Affinity Biochemical interaction: (MG assay) EUB0002332a NUDT5
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 491.34, ALogP 1.25, HBA 11, HBD 1, PSA 116.01, QED 0.45