lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc2N1C1CCCC1
InChIKey: UEILKDPTXUZCFH-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 145.6 nM (pChEMBL 6.840000152587891)
Descriptors: MW 474.59, ALogP 1.99, HBA 8, HBD 3, PSA 127.76, QED 0.53
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-n5nccn5)ccc43)c3ccccc3)cc2)CC1
InChIKey: DOUJIQCJKZYPBP-FLWNBWAVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 548.65, ALogP 3.41, HBA 8, HBD 2, PSA 98.63, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: XFVDAPQQKGNIQM-YFWBWJTRSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1181.41
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccc(Cl)s5)[nH]c4c3)nc12
InChIKey: VUUCDKVXQXXASH-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.86, ALogP 4.67, HBA 6, HBD 1, PSA 71.76, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC[C@@H](O)CO
InChIKey: SQWPYMHLYZKCEN-JPYJTQIMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 540.64, ALogP 2.03, HBA 8, HBD 5, PSA 157.55, QED 0.18
Compound (SMILES): CC(C)C[C@H](CC(=O)O)C(=O)N(c1nc(-c2ccccc2-c2ccc(-n3cccn3)nc2)cs1)C1CC1
InChIKey: IXPCRDWXEVHUJM-HXUWFJFHSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 515.64, ALogP 5.69, HBA 7, HBD 1, PSA 101.21, QED 0.29
Compound (SMILES): CC(C)c1cc(C(=O)NCC(=O)Nc2ccc(F)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c2)c(O)cc1O
InChIKey: DIHBQDURKIDMJF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 671.15, ALogP 5.84, HBA 10, HBD 6, PSA 182.64, QED 0.11
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN(C)C)cc2)c1
InChIKey: AUASDTZFTRAYSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 2.85, HBA 8, HBD 1, PSA 96.89, QED 0.52
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AAIFLSQNHRUBOD-SYKYGTKKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-ethylketocyclazocine from kappa opioid receptor (unknown origin)
Measurement: Ki = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 611.7, ALogP 2.27, HBA 6, HBD 6, PSA 177.85, QED 0.14
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3cc[nH]n3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: ZJXAVKZXYZJJKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.85, ALogP 4.45, HBA 5, HBD 1, PSA 62.63, QED 0.56
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccccc1F
InChIKey: WFYWESJXMXMMGH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 362.16, ALogP 3.02, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nonc1O
InChIKey: NWCHXFMRNUJDNB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.17, ALogP 2.05, HBA 5, HBD 2, PSA 88.25, QED 0.87
Compound (SMILES): Clc1ccc(CCCCn2ccnc2)cc1
InChIKey: RBTQGGJTFWBCHX-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: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 234.73, ALogP 3.56, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(CN(CCCCO)C(=O)Nc2ccccc2)cc1
InChIKey: PDBSLDBGQHDGCM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in HEK293/T17 cells using pre-incubated for 10 mins before Ac-GAK(Ac)-AM substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 357.41, ALogP 2.61, HBA 4, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CCCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: JUIWDKRJPDGUPN-RDGATRHJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.62, ALogP 3.3, HBA 5, HBD 2, PSA 43.43, QED 0.75
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccn5)nc4n3)nc12
InChIKey: ZFDPGPPINLDECS-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.37, ALogP 2.51, HBA 8, HBD 0, PSA 86.16, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: HVYSQUFGPGJNCU-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 286.07
Compound (SMILES): O=C1NC(SCCc2ccccc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: FNNVLDAFGWQFDO-KQWNVCNZSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.98, ALogP 5.72, HBA 4, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccoc1)C(=O)O
InChIKey: PGIJRYSKDPIHTN-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 229.19, ALogP -0.34, HBA 5, HBD 3, PSA 122.99, QED 0.61
Compound (SMILES): C#CCNC1CCc2c(OCCc3cccc(NC(=O)c4ccc(Cl)cc4)c3)cccc21
InChIKey: FRIUBBKJDOTFNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 444.96, ALogP 5.42, HBA 3, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F
InChIKey: RZHGONNSASQOAY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of TRPC3 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.64, ALogP 4.89, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): Cc1cnc(Nc2cc(N3CCN(CCO)CC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: JXKXLONPZIKKBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.64, ALogP 2.28, HBA 10, HBD 4, PSA 130.92, QED 0.34
Compound (SMILES): Fc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: PFEBDEOEEICVBY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.34, ALogP 2.51, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): Cn1c(-c2ccc(F)cc2)nc2c(NC3CCCC3)ncnc21
InChIKey: MCGGJXHWTYMESK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.36, ALogP 3.52, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O[Si](C)(C)C(C)(C)C)[C@@]3(CC[C@@H]21)CO3
InChIKey: KHPKUNRFOODLLZ-MTDKWTEHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.74
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1NC1CCCCC1
InChIKey: ALNLRWSQPFMDQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.38, ALogP 3.37, HBA 4, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): Cc1ccc(C(C)NCCC(c2ccc(F)cc2)c2ccco2)cc1
InChIKey: DICVVCHTJXVHLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.44, ALogP 5.6, HBA 2, HBD 1, PSA 25.17, QED 0.61
Compound (SMILES): COc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c(C)c1
InChIKey: JDJNAPSFYSTLSF-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) D538G mutant expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.64, ALogP 6.82, HBA 4, HBD 1, PSA 41.93, QED 0.37
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(Br)ccc5OC(F)(F)F)CC4)cc3)cc2n1
InChIKey: NKNUSZHAFRORBJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 586.37, ALogP 5.9, HBA 6, HBD 3, PSA 119.23, QED 0.24
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)N(C)C3)CC1
InChIKey: ZMLOIDIAUZDVQK-RDGATRHJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.62, ALogP 3.2, HBA 5, HBD 0, PSA 25.85, QED 0.76
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(c2ccccc2)c2ccccc2)c1
InChIKey: RZYRWEAZPQSSKX-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 530.59, ALogP 1.63, HBA 5, HBD 7, PSA 186.5, QED 0.14
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)S/C(=N/c2ccccc2)N1Cc1ccncc1
InChIKey: SZKRQRUOZNLVLM-NFVLHAOASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 416.46, ALogP 4.79, HBA 6, HBD 0, PSA 88.7, QED 0.34
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)Nc3ccc(Cl)cc3)C[C@@H]2C1
InChIKey: RZVLJBWQRHWEOY-DFLLQORBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 570.47, ALogP 7.49, HBA 4, HBD 3, PSA 112.93, QED 0.28
Compound (SMILES): CCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)cc1
InChIKey: SFNMDOXBLCGZMQ-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 203.9 nM (pChEMBL 6.690000057220459)
Descriptors: MW 472.62, ALogP 3.41, HBA 7, HBD 2, PSA 107.53, QED 0.61
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1cccc(O)c1
InChIKey: BGYMHNWAGXBGBJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/CyclinT expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cccnc5)[nH]c4c3)nc12
InChIKey: YCHCKKIRFVDACM-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.38, ALogP 3.35, HBA 6, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCn3cc(-c4ccccc4)nn3)C[C@@H]2C1
InChIKey: OZMMHCNNHMTRLA-GNOZJYGMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 544.05, ALogP 6.54, HBA 5, HBD 2, PSA 105.31, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)cc1
InChIKey: LEPMJOBGEVCLNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 295.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 478.41
Compound (SMILES): CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC2COC2)c2cnccc12
InChIKey: JCRHWUFAMLOIEZ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.91, ALogP 2.53, HBA 8, HBD 0, PSA 91.9, QED 0.48
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)CC1
InChIKey: IWCOVZWJPVWEFW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-Pindolol from human adrenergic beta1 receptor expressed in Flp-In CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1894 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.52, ALogP 4.04, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1cncc(NS(=O)(=O)c2ccccc2)c1
InChIKey: LGCDOKUYTBKXFW-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:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.49, ALogP 2.21, HBA 7, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: RPXRQPZQCZLBCH-VXKWHMMOSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 402.45, ALogP 3.19, HBA 4, HBD 3, PSA 101.65, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2
InChIKey: QGMDXYVOQGGEII-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human N-terminal GST-tagged TNKS2 (667 to 1166 residues) expressed in baculovirus infected sf9 cells using histone as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 534.63, ALogP 4.91, HBA 5, HBD 1, PSA 95.6, QED 0.52
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)N[C@H](C)c3ccccc3)c12
InChIKey: WDFAZLUMAXOURM-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.92, HBA 5, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)COCc3ccccc3)c2)n1
InChIKey: RKGSSQYWLOVFPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 589.1, ALogP 5.58, HBA 9, HBD 2, PSA 101.08, QED 0.23
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CC(C(F)(F)F)CC2
InChIKey: AVVFVXNCHROTFK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.91, ALogP 5.31, HBA 3, HBD 1, PSA 43.26, QED 0.66
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1
InChIKey: LGAPOOHXNBODQQ-QGZVFWFLSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.46, ALogP 2.79, HBA 5, HBD 3, PSA 111.88, QED 0.17
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCN)C2)c1
InChIKey: ROVHNWIVSDDVQC-WIZGVZBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli co-expressing CYP-reductase using diethoxyfluorescein as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 513.65, ALogP 4.36, HBA 5, HBD 3, PSA 104.89, QED 0.39
Compound (SMILES): NCCCCNc1nc(Nc2ccc(N3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: CQPNYQKGQFUXRX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) D835Y mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.59, ALogP 3.67, HBA 9, HBD 3, PSA 106.15, QED 0.42
Compound (SMILES): Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(C(C)C)CC5)cn4)ncn3)cc2n1C(C)C
InChIKey: HTNZLGGHWZIRJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 503.63, ALogP 4.58, HBA 9, HBD 1, PSA 87.89, QED 0.39
Compound (SMILES): O=S(=O)(Oc1ccc(O)cc1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: BRZMYRDZXHAHDZ-OWOJBTEDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 570.62, ALogP 5.54, HBA 8, HBD 4, PSA 133.52, QED 0.17
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc4sccc34)CC2)n1
InChIKey: YYTIIIVJXIHBBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccccc3F)[C@@H]1CC2
InChIKey: QYOOSAFQRDIZDQ-PEWUYPRLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.79, ALogP 6.57, HBA 4, HBD 3, PSA 112.57, QED 0.25
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(Nc3ccncc3)c3cccn3n2)n1
InChIKey: XAYJYEKCJLSWSF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGFβR1 T204D or HIS-TGFβR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0.001 s−1.) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGFβR1 T204D or HIS-TGFβR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule probe (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 356.31, ALogP 3.95, HBA 6, HBD 1, PSA 68, QED 0.6
Compound (SMILES): COC(=O)c1cccc(OCc2oc(-c3ccccc3OC)nc2C)c1
InChIKey: BCWHVDGZTARFIJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at CMV-fused TRbeta-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells assessed as inhibition of T3-induced receptor transactivation after 16 hrs by bright-Glo luciferase reporter gene assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 353.37, ALogP 4.02, HBA 6, HBD 0, PSA 70.79, QED 0.62
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(-c4ccccc4)cc3)cc2[nH]1)C(C)C
InChIKey: QVOQENKLNJLREE-WSXNHISWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2a assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 908.12, ALogP 9.28, HBA 9, HBD 4, PSA 177.88, QED 0.09
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCC(c3ccc(F)cc3)CC1)C2
InChIKey: CUIOABWWSOXTDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 393.51, ALogP 3.6, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(-c4ccc(C(=O)NO)s4)ccc3OCC)nc12
InChIKey: FCFLWZALCRYDOY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 453.52, ALogP 3.52, HBA 8, HBD 3, PSA 122.13, QED 0.29
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: INZAROOSMJAFEE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 294.4, ALogP 3.74, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(Br)c1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3cccc(Br)c3)[C@@H]1CC2
InChIKey: DASLSTMOGFISFX-BEFHDJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 982.88, ALogP 10.24, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): CC1(C)CC=C(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIKey: ACSXYVBEJQOTGI-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.56, ALogP 3.68, HBA 4, HBD 0, PSA 70.58, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)cc1
InChIKey: UYMJAVPMWBAECG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3877 nM (pChEMBL 5.409999847412109)
Descriptors: MW 437.52, ALogP 2.21, HBA 5, HBD 2, PSA 111.26, QED 0.55
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2-c2cccc(F)c2)C3)ccn1
InChIKey: IYIBGNHADBXKGT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.53, ALogP 3.94, HBA 6, HBD 0, PSA 85.16, QED 0.45
Compound (SMILES): C[C@@H]1SC(c2c[nH]c3ccccc23)=N[C@H]1CO
InChIKey: VBGATYYHXWZKQO-UFBFGSQYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.34, ALogP 2.41, HBA 3, HBD 2, PSA 48.38, QED 0.85
Compound (SMILES): CC(C)OCc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CC(C)(C)CC2
InChIKey: MXPIHVJVTXGYGQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 402.97, ALogP 5.05, HBA 3, HBD 1, PSA 43.26, QED 0.73
Compound (SMILES): Cl.Cl.FCCOc1ccccc1CCN1CCN(CCc2ccccc2Cl)CC1
InChIKey: DUFONRYGGCUOIY-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat striatal synaptic vesicles by scintillation spectrometry
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.93, ALogP 4.09, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@@H](NS(C)(=O)=O)C2)n1
InChIKey: ONIBLKJQZWOARW-CQSZACIVSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 538.58, ALogP 1.51, HBA 11, HBD 1, PSA 127.6, QED 0.47
Compound (SMILES): CC(C)c1ccc2c(c1)c1c(n2CC(=O)O)CCNC1
InChIKey: XUSDDMPJCJOLAU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Wistar rat eye lens assessed as reduction in NADPH consumption preincubated for 1 min followed by D,L-glyceraldehyde addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 272.35, ALogP 2.5, HBA 3, HBD 2, PSA 54.26, QED 0.9
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3cncs3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
InChIKey: NDBOXIGFGPEIBN-HPOQMBEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 520.7, ALogP 5.01, HBA 7, HBD 2, PSA 92.15, QED 0.43
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc[nH]3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: FVBZXKOSEIRNSU-SCLBCKFNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His-tagged BRD2 bromodomain 1 (unknown origin) by SPR assay
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 355.44, ALogP 4, HBA 3, HBD 2, PSA 74.43, QED 0.87
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(CC3CC3)c2)c1)c1ccccc1
InChIKey: KARDSHKKBLFUKZ-QYBDOPJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 506.55, ALogP 4.88, HBA 6, HBD 1, PSA 78.15, QED 0.35
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cnc4ccccc4c3)c12
InChIKey: JFRURFNNTUDHLF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc(C(=O)N2CCCCC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: CFTIJALKSHXVNU-QGZVFWFLSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 478.6, ALogP 3.97, HBA 7, HBD 1, PSA 90.9, QED 0.7
Compound (SMILES): O=C(Cc1ccc(C2CC2)nc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: UZGLRIDSOPLPQJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 368.39, ALogP 3.66, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: OBUCNGYFEHMNAD-QGZVFWFLSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.47, ALogP 2.49, HBA 6, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): O=c1ccc2cccc(Cl)c2[nH]1
InChIKey: JNXUGJMCFLONJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 179.61, ALogP 2.18, HBA 1, HBD 1, PSA 32.86, QED 0.66
Compound (SMILES): O=C(O)c1ccncc1NC[C@H]1CCCc2ccccc21
InChIKey: DGPKTIKFLWFZTL-CYBMUJFWSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Jarid1B Assay: The ability of test compounds to inhibit the activity of Jarid1B was determined in 384 well plate format under the following reaction conditions: 0.8 nM Jarid1B, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono-or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of the plate, followed by the addition of 2 μl of 2.4 nM Jarid1B to initiate the reaction. The reaction mixture was incubated at rt for 30 min, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hr incubation at rt. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 282.34, ALogP 3.31, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)N[C@H](C(=O)NCc2ccccc2)c2ccccc2)c1
InChIKey: UODLCALQMLCRFN-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 439.49, ALogP 2.14, HBA 5, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): CC1(CC(F)(F)F)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: PNMGTDVFGLZVQH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 (1 to 477 residues) expressed in baculovirus expression system using biotin-STK substrate-2 as substrate preincubated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 327.33, ALogP 3.63, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CNCC2
InChIKey: PHOVPHVCAJYUNY-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length N-terminal GST-fused human PKC-epsilon expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 395.47, ALogP 4.2, HBA 5, HBD 2, PSA 67.24, QED 0.48
Compound (SMILES): Cc1sc(C(=O)NCc2ccccc2C(F)(F)F)c2c1[C@@H]1[C@H](C2)C1(C)C
InChIKey: WDGLTPTVGIOJHF-HOCLYGCPSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.45, ALogP 5.3, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)cc1OC(C)C
InChIKey: ZWBXDTPGJLLDCM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 391.85, ALogP 4.78, HBA 4, HBD 2, PSA 84.86, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)Nc4ccccc4C)c(C(C)C)cc3CC[C@@H]12
InChIKey: GZXCOTIIWVSSDZ-FPXNKKITSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 853.14, ALogP 9.33, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)/C=C/CN(C)C)n1
InChIKey: PBUXJOZGADIDJZ-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 12020 nM (pChEMBL 4.920000076293945)
Descriptors: MW 552.08, ALogP 4.48, HBA 9, HBD 2, PSA 95.09, QED 0.35
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: HBWDGMCCLIOMLX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 mAChR expressed in CHO cells assessed as inhibition of oxotremorine M-stimulated calcium influx preincubated for 10 mins followed by oxotremorine M addition by Fluo-4 NW dye based fluorescence assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 574.73, ALogP 6.5, HBA 6, HBD 2, PSA 85.25, QED 0.18
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UYAOXDASSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCCCOc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LELPHLASVPCEJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2804 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.59, ALogP 3.61, HBA 4, HBD 2, PSA 98.49, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: UGEDYCZHWKTZHO-SDHOMARFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Feline coronavirus (strain FIPV WSU-79/1146) (FCoV)
UniProt: Q98VG9
Assay: Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 586.73, ALogP 3.35, HBA 7, HBD 3, PSA 143.14, QED 0.34
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OCCCCCCCCNC(=O)Oc3cccc(-c4ccccc4)c3)cc12
InChIKey: ULYDWWCBMGZSOG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH1 in Wistar rat brain homogenates using [3H]anandamide as substrate incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.69, ALogP 7.02, HBA 4, HBD 3, PSA 92.45, QED 0.14
Compound (SMILES): [Se]=c1ccc2ccccc2[nH]1
InChIKey: JYXZOOWGYJMHNJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 208.12
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)[C@H](C)C(=O)N2C
InChIKey: IRXGEPQYGSUCML-GOSISDBHSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccccc3)nc2C1
InChIKey: LGQMKDJDLRJGMM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 372.43, ALogP 3.69, HBA 5, HBD 0, PSA 71.15, QED 0.7
Compound (SMILES): N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: ZTYHZMAZUWOXNC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1003.61 nM (pChEMBL 6)
Descriptors: MW 379.45, ALogP 2.44, HBA 7, HBD 2, PSA 138.81, QED 0.7