lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCNCC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: LWZUSZWEHRBGEN-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 307.3, ALogP 2.1, HBA 4, HBD 2, PSA 67.16, QED 0.91
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1cccc(-c2ccccc2)c1
InChIKey: FMMGJYWGPFRVFI-UHFFFAOYSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK1 expressed in Escherichia coli BL21(DE3) assessed as dissociation constant using PLP as substrate incubated for 5 mins by fluorescence analysis
Measurement: Kd = 96800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 332.36, ALogP 4.7, HBA 2, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(C)(=O)=O)cccc12
InChIKey: UTWMDDZNYDDKPY-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 399.52, ALogP 2.75, HBA 6, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): COc1cc(O)ccc1/C=C1\Cc2ccc(O)cc2C1=O
InChIKey: XSDNXZXUWQZJHL-KPKJPENVSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrate addition measured after 20 mins by fluorescence analysis
Measurement: IC50 = 18210 nM (pChEMBL 4.739999771118164)
Descriptors: MW 282.3, ALogP 2.93, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): NC(=O)[C@@H]1CC(F)(F)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: TYBZCHKHKKGXDE-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 14535 nM (pChEMBL 4.840000152587891)
Descriptors: MW 364.37, ALogP 3.1, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(-c3ccc(-c4cccc5ccccc45)cc3)cccc21
InChIKey: DEZZNTIHWPDKBB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 395.41, ALogP 5.17, HBA 4, HBD 1, PSA 72.44, QED 0.46
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: KOSXKPPSSQAFKM-SPKJYZRXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 639.7, ALogP 7.13, HBA 10, HBD 1, PSA 91.36, QED 0.11
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(N3CCCC3)ccc12
InChIKey: WVOMSZCXYDTSHK-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.48, ALogP 4.41, HBA 5, HBD 3, PSA 68.87, QED 0.57
Compound (SMILES): COc1ncc(-c2cc3c(N4CC5CCCC5C4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MXPQXJKNQJANII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 543.62, ALogP 5.08, HBA 8, HBD 1, PSA 97.31, QED 0.36
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)cncc5[nH]4)c3n2)c1
InChIKey: AUCBUARSHFVSKP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 478.52, ALogP 5.35, HBA 7, HBD 3, PSA 138.27, QED 0.28
Compound (SMILES): CCCN(CCCCc1cn(CCOCCOCCOCCOCCn2cc(CCCCN(CCC)C3Cc4ccccc4C3)nn2)nn1)C1Cc2ccccc2C1
InChIKey: SOJFIJKCXJMOJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2R isoform 2 stably expressed in HEK293 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 799.12, ALogP 6.04, HBA 12, HBD 0, PSA 104.82, QED 0.06
Compound (SMILES): CN(C)CCN1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: KXXNQCFDUMIINF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 445.64, ALogP 0.47, HBA 7, HBD 2, PSA 98.98, QED 0.58
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2Cc3ccccc3C2)n1
InChIKey: JNOGMCOTCINPDR-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.48, ALogP 2.56, HBA 5, HBD 2, PSA 107.63, QED 0.51
Compound (SMILES): COc1ccc(Cn2cc(C#N)c3cc(-c4noc(=O)[nH]4)ccc32)cc1
InChIKey: JOPTVAPAZMDDSC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 346.35, ALogP 2.91, HBA 6, HBD 1, PSA 96.84, QED 0.61
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1
InChIKey: NXJOGINZFZUJPP-JXMROGBWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.66, ALogP 5.03, HBA 8, HBD 2, PSA 100.36, QED 0.31
Compound (SMILES): [N-]=[N+]=NCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: DTLXZMHYWLQIAK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.3, ALogP 0.78, HBA 6, HBD 1, PSA 141.54, QED 0.28
Compound (SMILES): CCNS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIKey: JSMLAUOWEHOSSY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 536.54, ALogP 2.05, HBA 7, HBD 4, PSA 177, QED 0.25
Compound (SMILES): FC1(F)CC(c2nn(C3CC3)cc2Oc2ccnc(Nc3ccnc(N4CCOCC4)c3)c2)C1
InChIKey: HJALPQKWYFIRFF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP-Glo kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 468.51, ALogP 4.89, HBA 8, HBD 1, PSA 77.33, QED 0.53
Compound (SMILES): O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2C(COCc3ccccc3)=CC[C@H]12
InChIKey: XXAXGEQETYDJPA-UUPFACAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 824.97, ALogP 8.81, HBA 9, HBD 1, PSA 111.14, QED 0.08
Compound (SMILES): CC(C)(C)C#CC=CCNc1cccc2[nH]c(=O)ccc12
InChIKey: OPHRECNPXCYSKT-UHFFFAOYSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibition of Candida albicans chitin synthase 1 expressed in Saccharomyces cerevisiae RRA400-1U cells using [3H]UDP-GlcNAc as substrate by scintillation counting method
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.37, ALogP 3.55, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): C=CC(=O)N1CCc2ccc(Nc3ncnc(Nc4ccc(C(=O)N5CCCCC5)cc4)n3)cc21
InChIKey: NPDZQULEJWBSLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 469.55, ALogP 4.06, HBA 7, HBD 2, PSA 103.35, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](N)CCCCNC(=O)CC[C@H](C(=O)NC(CCCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KTZIZXKVUNWOCA-NPHXRNIGSA-N
Target: Splicing factor 45 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96I25
Assay: Binding affinity to His-Z-tagged SPF45 (unknown origin) UHM domain expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 972.07, ALogP -4.71, HBA 13, HBD 17, PSA 466.64, QED 0.04
Compound (SMILES): CN1Cc2ccc(C(=O)Nc3cc4cc(-c5cncn5C)ccc4cn3)cc2C1
InChIKey: ZDXRGFKDUGEPKD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 383.46, ALogP 3.83, HBA 5, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4F)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: OYMNAJAXOYEEEA-SCFUHWHPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 517.84, ALogP 1.04, HBA 10, HBD 5, PSA 172.08, QED 0.2
Compound (SMILES): Cc1ccc2c(c1C)c(=O)n(C[C@H]1CC[C@H](C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: RLCHCUMPTXYOAE-HZCBDIJESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 589.62, ALogP 5.56, HBA 7, HBD 1, PSA 109.78, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(-c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)c2)c1
InChIKey: YMZOBTXRHFTJJV-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.53, ALogP 5.32, HBA 6, HBD 3, PSA 117.07, QED 0.27
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: LNAOKRMVGJXRHU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 650.69, ALogP 7.08, HBA 9, HBD 2, PSA 114.49, QED 0.17
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(COc2cccc3c(C(F)(F)F)cc(C)nc23)c1
InChIKey: ODYMQPRHMZQICQ-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.53, ALogP 4.04, HBA 5, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: WIOJKCAJOGZVNA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human kidney glutaminase using [3H]-Glutamine as substrate in presence of inhibitor incubated for 45 mins by Perkin Elmer based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.64, ALogP 4.09, HBA 9, HBD 2, PSA 109.76, QED 0.25
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1ccc(OC)cc1
InChIKey: NSABBKKGHHQDOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 419.53, ALogP 3.54, HBA 5, HBD 3, PSA 82.28, QED 0.57
Compound (SMILES): COc1ccc(/C(C#N)=C/c2ccc(N3CCC(O)CC3)s2)cc1OC
InChIKey: NOGGBVNCVONHHC-RVDMUPIBSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 3345 nM (pChEMBL 5.480000019073486)
Descriptors: MW 370.47, ALogP 3.79, HBA 6, HBD 1, PSA 65.72, QED 0.81
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1[C@@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: XUQMYSDQQXQODI-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 164.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 431.5, ALogP 5.33, HBA 6, HBD 2, PSA 105.62, QED 0.44
Compound (SMILES): CCCCCCCC[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YYRYARWUVMEZJU-MYLNUNAHSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human intestinal maltase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.58, ALogP -0.98, HBA 9, HBD 5, PSA 167.58, QED 0.1
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)OC2
InChIKey: XDGYRLMYUQCESN-UUILKARUSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.35, ALogP 5.59, HBA 5, HBD 2, PSA 84.86, QED 0.41
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: JEGFRLPVXLIISK-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 2.11, HBA 6, HBD 2, PSA 108.28, QED 0.46
Compound (SMILES): Oc1cc2c(cc1C(Nc1ccccn1)c1ccc3c(c1)OCO3)OCO2
InChIKey: DVDBBDLFUXCNEI-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 364.36, ALogP 3.45, HBA 7, HBD 2, PSA 82.07, QED 0.73
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: BNZPSPDHDDTMRY-KAKJVXKTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1213.46
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
InChIKey: PNLIGUKDDQZHDY-RVLABJBRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 21740 nM (pChEMBL 4.659999847412109)
Descriptors: MW 525.55, ALogP 0.9, HBA 9, HBD 6, PSA 157.94, QED 0.29
Compound (SMILES): Cc1c(-c2nn(-c3ccccc3)cc2/C=N/O)nnn1-c1ccc(Cl)cc1
InChIKey: VOTFSAMNGHICLF-SRZZPIQSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 378.82, ALogP 3.89, HBA 7, HBD 1, PSA 81.12, QED 0.33
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cccc(C)c3)c2)c1
InChIKey: YASUBQFVWXABEY-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.68, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3c2)c1)C1CCCC1
InChIKey: JTNWBRVLEFLRNU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.58, ALogP 6.36, HBA 5, HBD 3, PSA 112.24, QED 0.26
Compound (SMILES): COc1nc(NCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: BWTHSIXXWSJSNN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 4243 nM (pChEMBL 5.369999885559082)
Descriptors: MW 418.54, ALogP 3.9, HBA 5, HBD 3, PSA 75.28, QED 0.44
Compound (SMILES): COc1cc(C)ccc1[C@H](C)NC(=O)[C@@H](C)n1nnc2ccccc2c1=O
InChIKey: AOPMTWFMINSQGV-UONOGXRCSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.42, ALogP 2.55, HBA 6, HBD 1, PSA 86.11, QED 0.75
Compound (SMILES): O=C(Oc1cccnc1Cl)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: GIZXTFAGSBEZPM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 17370 nM (pChEMBL 4.760000228881836)
Descriptors: MW 435.86, ALogP 4.45, HBA 6, HBD 2, PSA 88.88, QED 0.46
Compound (SMILES): COc1ccc(O)c(C(=O)NCCCC[C@H](NC(=O)c2cncs2)c2ncc(-c3ccc4ccccc4c3)[nH]2)c1
InChIKey: YNLUZYPJNLXXNQ-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.66, ALogP 5.47, HBA 7, HBD 4, PSA 129.23, QED 0.16
Compound (SMILES): CC1(C)C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)N1CCc1ccccc1
InChIKey: SYHLSYIHECLTJE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 394.37, ALogP 4.63, HBA 2, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: PJQKOFKRIYWHQP-JXSGGZGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 492.52, ALogP 4.42, HBA 8, HBD 0, PSA 109.11, QED 0.46
Compound (SMILES): Cc1ccc(/C=C2\C(=O)Nc3ccc(-c4cnc5c(c4C)NCCO5)cc32)[nH]1
InChIKey: HRJKWOAPKOHXES-YVLHZVERSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human HPK1 expressed in baculovirus infected insect cells using SRKS1 peptide as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by TR-FRET assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 372.43, ALogP 3.99, HBA 4, HBD 3, PSA 79.04, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: JSUHJRZXOSKINR-MWOGZMQZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1240.49
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)ccnc5[nH]4)c3n2)c1
InChIKey: VEKAKTCHSBGVGP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.52, ALogP 4.61, HBA 7, HBD 3, PSA 138.02, QED 0.33
Compound (SMILES): CCCCCCCC(=O)Nc1nc2[nH]c(CN3CCN(Cc4cccc(F)c4)CC3)c(CN3CCN(Cc4cccc(F)c4)CC3)c2c(=O)[nH]1
InChIKey: CCRKGSODFACIQK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human Trk-A using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 688.87, ALogP 5.46, HBA 7, HBD 3, PSA 103.6, QED 0.14
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCOC(c3ccccc3)C2)n1
InChIKey: RNGRMTWNAKLFHY-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 423.52, ALogP 2.03, HBA 7, HBD 1, PSA 79.82, QED 0.76
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2cc(F)cc(F)c2n1
InChIKey: RUBWYYYEDDAWLB-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 455.51, ALogP 5.21, HBA 5, HBD 1, PSA 45.46, QED 0.41
Compound (SMILES): FC(F)(F)c1cc2cc(c1)OCCCCCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2
InChIKey: XPHFJRPDWWVMFY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 484.4, ALogP 5.69, HBA 7, HBD 2, PSA 84.85, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1cccnc1
InChIKey: MMXUSEWWJQJNTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 423.43, ALogP 5.2, HBA 5, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): O=C(NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1
InChIKey: NJLKUUJGKNTPCD-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 535.74, ALogP 5.42, HBA 4, HBD 2, PSA 54.61, QED 0.27
Compound (SMILES): C/C(=N\Cc1ccc(C)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: BEPVQMYJGYZNEL-DEDYPNTBSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.35, ALogP 3.82, HBA 4, HBD 1, PSA 62.8, QED 0.59
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCCc2ccccn2)CC1
InChIKey: WPKJQVXIPXZKJQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.89, ALogP 4.04, HBA 3, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): O=CN(O)CCn1ncc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21
InChIKey: XKZWIWFTKWRCIJ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 404.47, ALogP 2.12, HBA 6, HBD 1, PSA 70.83, QED 0.29
Compound (SMILES): Cc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: GZUGGPOJAOHPBA-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 394.35, ALogP 2.58, HBA 6, HBD 1, PSA 77.63, QED 0.72
Compound (SMILES): FC1(F)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: GHQVOTADRFMELO-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 397.35, ALogP 4.05, HBA 4, HBD 3, PSA 65.63, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)cc1OC
InChIKey: JBBMPWWTVMJBDW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK293 cells coexpressing NFkappaB-SEAP reporter measured after 7 to 9 hrs by HEKBIue reporter assay
Measurement: IC50 = 2944 nM (pChEMBL 5.53000020980835)
Descriptors: MW 480.63, ALogP 4.29, HBA 6, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-n2cc(CCO)nn2)cc1)Nc1ccccc1C(F)(F)F
InChIKey: FAVWXFYXZJOXIV-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.35, ALogP 3.46, HBA 5, HBD 3, PSA 92.07, QED 0.62
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccccn1
InChIKey: VUPMTAZCAWDMDG-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 3568 nM (pChEMBL 5.449999809265137)
Descriptors: MW 568.69, ALogP 3.81, HBA 11, HBD 2, PSA 126.22, QED 0.32
Compound (SMILES): C/C(=N\NC(N)=O)c1nnn(-c2ccc(F)cc2)c1C
InChIKey: SGBOWRKVJDJBBX-VIZOYTHASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 276.27, ALogP 1.11, HBA 5, HBD 2, PSA 98.19, QED 0.65
Compound (SMILES): COCC/C(=N\S(=O)(=O)Cc1ccccc1C)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: SBNJHHXUSGGBKW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 18.72 nM (pChEMBL 7.730000019073486)
Descriptors: MW 567.64, ALogP 5.87, HBA 7, HBD 1, PSA 108.34, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(C[C@H]2CN[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CPWKKXCASCQESF-ZPEHWQGGSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human EA.hy926 cells assessed as stimulation of calcium mobilization by Fluo-4-AM dye-based FLIPR assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 2416.88
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: BFEWHEFVBQRIIR-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 389.43, ALogP 4.44, HBA 4, HBD 3, PSA 65.63, QED 0.62
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CC(O)C4)cs3)ccc21
InChIKey: SOKGHOHAPLZDBL-UOZKZNBHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 625.68, ALogP 6.47, HBA 10, HBD 2, PSA 102.36, QED 0.12
Compound (SMILES): COC[C@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: XWQVQSXLXAXOPJ-ACRUOGEOSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 < 0.514 nM (pChEMBL 9.288999557495117)
Descriptors: MW 513.09, ALogP 4.88, HBA 8, HBD 3, PSA 104.12, QED 0.41
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)c1ccccc1NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(N)=O
InChIKey: UYEOAOBHFVKUPP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 689.71, ALogP 1.72, HBA 10, HBD 6, PSA 260.74, QED 0.09
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1)c1ccccc1
InChIKey: VKSGPMRKMOXMLQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.55, ALogP 5.88, HBA 6, HBD 3, PSA 125.13, QED 0.27
Compound (SMILES): CCN(CC)c1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1
InChIKey: ZBKKVPDHISEUIF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 539.66, ALogP 6.29, HBA 7, HBD 1, PSA 80.76, QED 0.25
Compound (SMILES): OC1C=CCN(Cc2ccccc2)C1
InChIKey: GLQFCKBSTGMWFY-UHFFFAOYSA-N
Target: Choline trimethylamine-lyase (SINGLE PROTEIN), Desulfovibrio alaskensis
UniProt: Q30W70
Assay: Inhibition of Desulfovibrio desulfuricans (strain G20) CutC assessed as reduction in TMA by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 189.26, ALogP 1.42, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): Clc1ccccc1CCSc1ncnc2[nH]cnc12
InChIKey: AVPKCJXXCXFFFT-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 290.78, ALogP 3.34, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCCNCC4)c(C(C)=O)c(=O)oc3c2)ncc1F
InChIKey: HOARYCLJOWBNCE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 521.52, ALogP 4.28, HBA 9, HBD 2, PSA 109.59, QED 0.28
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(N3CCOCC3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: BYWHHKKEZGPWSE-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.43, ALogP 2.11, HBA 8, HBD 1, PSA 90.1, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MGSQSJIDCGRMBG-JYDDPDNISA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1614.92
Compound (SMILES): Clc1cnc(NC2(c3ccccc3)CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: GPXOSVKOYMXJKU-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.92, ALogP 4.97, HBA 4, HBD 3, PSA 65.63, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3c2OCCN3)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: RUXHZKCJNVQKDU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 4478 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.28, ALogP 4.98, HBA 6, HBD 4, PSA 100.2, QED 0.47
Compound (SMILES): Clc1cccc(Nc2nn3c(Cn4ccc5ncccc54)nnc3s2)c1
InChIKey: YJMJECMHHOSQGD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu-Tyr as substrate preincubated for 10 mins followed by ATP addition by phosphoenolpyruvate/pyruvate kinase/lactate dehydrogenase coupled radiometric assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.85, ALogP 3.98, HBA 8, HBD 1, PSA 72.93, QED 0.51
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: LEWOSKAMPUXEGW-BPAOWUMVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 910, ALogP -0.9, HBA 11, HBD 13, PSA 372.83, QED 0.03
Compound (SMILES): C[C@H](CCC(=O)OCCOCCOCCOCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XGIDTHMONBWKLK-JSBWIFKASA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of human alpha-2,6-ST6GAL1 assessed as reduction in sialylated-product formation using Gal-beta1-4GlcNac and CMP-NeuSAc incubated for 15 mins by reverse-phase HPLC analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 842, ALogP 7.06, HBA 12, HBD 2, PSA 238.59, QED 0.02
Compound (SMILES): C/C=C1\[C@H]2C=C(CO)C[C@]1(N)c1ccc(=O)[nH]c1C2
InChIKey: SDJTYVJCTXDMTK-DEOGUITISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's methods
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 258.32, ALogP 0.97, HBA 3, HBD 3, PSA 79.11, QED 0.66
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NC(C)C)cc1
InChIKey: MRWJLHUQFVGJSD-YGJWIAMLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 424.59, ALogP 4.99, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: DIIRGFRZMVBYSW-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 437.41, ALogP 4.06, HBA 5, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): CC1(C)CCNC[C@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: XCVZXRKYNHMCMU-MRXNPFEDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.43, ALogP 4.44, HBA 4, HBD 3, PSA 65.63, QED 0.62
Compound (SMILES): O=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YWQNNQIKQYXPIC-BRXULGCHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Biochemical Assay: Assay Reaction ConditionsAssay Volume: 70 μlReaction Volume: 50 μlCD73: 0.3208 nMAMP: 15 μMAssay Buffer: 25 mM Tris-HCL, pH 7.4, 0.01% Brij-35, 0.01% BSA, 5 mM MgCl2Assay Procedure:Used 384 clear plate.Made dose titration of testing compounds in assay buffer, 10 points ½ log titrations in duplicates starting at 100 μM.Added 25 μl of CD73 to each well for a final concentration of 320 pM.Incubated at RT for 15 min.Added 25 μl of AMP to each well for a final concentration of 15 μM.Incubated at RT for 10 min.Added 10 μl of Malachite Green Reagent A, incubate at RT for 10 min.Added 10 of Malachite Green Reagent B, incubate at RT for 45 min.Read the Absorbance on Envision plate reader using excitation filter: Cy5 620 nM.The ability of the compounds disclosed herein to inhibit CD73 activity was quantified and the respective IC50 values were determined.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 523.87, ALogP -0.67, HBA 12, HBD 7, PSA 212.54, QED 0.16
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)Cc4ccc(F)cc4)cc32)c(C)c1NC(=O)CCl
InChIKey: UZDAXRRQYZMQGI-LQFJMUIISA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 508.98, ALogP 4.8, HBA 3, HBD 4, PSA 103.09, QED 0.27
Compound (SMILES): Cc1noc2ccc(-c3nc4ccc(N5CCOCC5)cc4n3CC3CC3)cc12
InChIKey: ZYMAGOAYISZNIA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.47, ALogP 4.4, HBA 6, HBD 0, PSA 56.32, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)O)cc4n3)C2)cc1
InChIKey: JHOPNXSGIJWALX-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 431.45, ALogP 2.78, HBA 6, HBD 3, PSA 124.52, QED 0.51
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIKey: BFMVYRFOOILUJA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 561.68, ALogP 4.62, HBA 4, HBD 1, PSA 86.79, QED 0.48
Compound (SMILES): CCN1CCN(c2ncc3c(n2)CCN(C(=O)c2cc(C(C)C)c(O)cc2O)C3)CC1
InChIKey: IDOMVXATSGYQNR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.53, ALogP 2.35, HBA 7, HBD 2, PSA 93.03, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)OCCN(C)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
InChIKey: KLJFMKGGTCMJKN-WUKNDPDISA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetry
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 480.58, ALogP 4.54, HBA 5, HBD 1, PSA 75.71, QED 0.31
Compound (SMILES): COC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1cc(C)ccc1C
InChIKey: ZKYIULIRTLREAV-BQYQJAHWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 373.43, ALogP 3.71, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccc(Cl)cc1
InChIKey: ANEWBEQUONTZSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 392.85, ALogP 3.84, HBA 5, HBD 1, PSA 80.91, QED 0.54