lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCO)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: PRFSLWVFSRECJQ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 using H-Gly-Pro-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.44, ALogP 2.34, HBA 6, HBD 2, PSA 100.35, QED 0.31
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(O)c1CC=C(C)C
InChIKey: SXPLKVHIRVEZMW-PKNBQFBNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.43, ALogP 4.72, HBA 6, HBD 1, PSA 98.9, QED 0.23
Compound (SMILES): CCC(=O)N1CCc2oc(-c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3C)cc2C1
InChIKey: XDKHOBQYXVWWCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 447.54, ALogP 3.92, HBA 7, HBD 1, PSA 83.73, QED 0.63
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(F)cc12
InChIKey: XWVFJTSXLFDIKY-WEVVVXLNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 386.42, ALogP 4.58, HBA 4, HBD 1, PSA 41.05, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(OC4CCNCC4)nc3)c2c1
InChIKey: CUCCIYZXKNIALL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human GST-tagged TRKA (436 to 790) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 492.61, ALogP 3.74, HBA 7, HBD 4, PSA 121.03, QED 0.3
Compound (SMILES): Cc1c(Cl)ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1Cl
InChIKey: PZLKNWTZRUVXIL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of Ac-ARTEVHLRKS-(Ahx)-(Ahx)-K(5-FAM)-NH2 from recombinant full-length human N-terminal His6-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 360.22, ALogP 3.8, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1c1ccc(F)c(F)c1
InChIKey: RQUKUFPLLNLMTE-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 439.31, ALogP 6.51, HBA 2, HBD 1, PSA 32.34, QED 0.49
Compound (SMILES): O=C(O)c1cc2cc(-c3ccccc3)ccc2c(Br)c1O
InChIKey: UISPFOJJZIPYLC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Negative allosteric modulation of GluN2D receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 343.18, ALogP 4.67, HBA 2, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): NCC1CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)CC1
InChIKey: BKFNWKONKFIXTJ-UHFFFAOYSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 403.32, ALogP 3.76, HBA 6, HBD 2, PSA 93.95, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: KMRXZAAJTWOUHL-JGERGIRZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2594.99
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3c(=O)n3c4ccccc4nc23)c1
InChIKey: SHPNSBFEVVBACD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type partial length human EGFR expressed in bacterial system by KINOMEscan assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 601.67, ALogP 4.21, HBA 11, HBD 2, PSA 121.92, QED 0.26
Compound (SMILES): N#CN1CC[C@@H](N2CCN(c3cccc(-c4ccncc4)c3)S2(=O)=O)C1
InChIKey: KJBFWQZSCZJFDI-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 369.45, ALogP 1.67, HBA 5, HBD 0, PSA 80.54, QED 0.77
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCNC(=O)c3ccccc3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: OBPBQEXRRXVQLB-KIFKRBEQSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Binding affinity to recombinant Influenza A virus (A/California/04/2009 (H1N1)) hemagglutinin by SPR assay
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 618.9, ALogP 7.4, HBA 4, HBD 4, PSA 98.66, QED 0.2
Compound (SMILES): Cc1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)o1
InChIKey: IVJZBNKUZAHYQI-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 599.63, ALogP 4.45, HBA 8, HBD 1, PSA 89.64, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: MXZNUGFCDVAXLG-STQMWFEESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.17
Compound (SMILES): Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1
InChIKey: DFBCRGBYBJYDRL-PFONDFGASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.83, ALogP 3.86, HBA 4, HBD 2, PSA 70.56, QED 0.75
Compound (SMILES): CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
InChIKey: CWURGVONIKKCDS-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 453.5, ALogP 3.24, HBA 7, HBD 1, PSA 106.84, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(=O)c(NC(=O)c3noc4c3CCc3cc(OC(C)C)ccc3-4)c(C)n2C)cc1
InChIKey: BYTAHVLOZWFSBX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 1416.7 nM (pChEMBL 5.849999904632568)
Descriptors: MW 472.55, ALogP 4.59, HBA 7, HBD 1, PSA 91.29, QED 0.46
Compound (SMILES): O=c1[nH]c(CNCC(O)CO)c(Br)c(=O)[nH]1
InChIKey: PGRKCYOZWNJZDX-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of recombinant human thymidine phosphorylase expressed in Escherichia coli Rosetta (DE3) cells using thymidine as substrate after 1 min by UV/visible spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.11, ALogP -1.73, HBA 5, HBD 5, PSA 118.21, QED 0.44
Compound (SMILES): C[C@@H](COc1cccc(-c2ccnn2C)c1)Oc1ccc(C#N)cc1F
InChIKey: SRIORFBFIYTBBO-AWEZNQCLSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant human ICMT expressed in baculovirus infected Sf9 insect cells using SAM as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by MTase-Glo assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 351.38, ALogP 3.94, HBA 5, HBD 0, PSA 60.07, QED 0.67
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCC[C@@H](CC(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: YNXRXFSUFSBGFK-XGLRFROISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.6, ALogP 5.23, HBA 8, HBD 2, PSA 125.72, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1
InChIKey: PYFNYNPQSUXBGV-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.47, ALogP 3.68, HBA 7, HBD 5, PSA 147.05, QED 0.26
Compound (SMILES): Cc1ccc(CCCCN2C(=O)N[C@H](Cc3c[nH]c4c(Cl)cccc34)C2=O)cc1C#Cc1cnc2cccnn12
InChIKey: ZQSZVECJMJELSV-HHHXNRCGSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant GST-tagged RIPK1 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 4 hrs by ADP-Glo assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 551.05, ALogP 5.06, HBA 5, HBD 2, PSA 95.39, QED 0.17
Compound (SMILES): COc1ccccc1C1CCN(c2nc(-c3ccccc3)nc3ccc(N(C)CCO)cc23)CC1
InChIKey: BODOCBQUMDLJMW-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 468.6, ALogP 5.12, HBA 6, HBD 1, PSA 61.72, QED 0.41
Compound (SMILES): Cc1ccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1
InChIKey: QLSXOMXXGMCOEW-RMKNXTFCSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 545.65, ALogP 5.99, HBA 6, HBD 4, PSA 115.04, QED 0.17
Compound (SMILES): CCCc1nc(C)c2c(C)nc3sc(OC)nc3n12
InChIKey: HVZHKZZWGGXNFS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human full-length PDE4D2 expressed in Sf9 insect cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 276.37, ALogP 2.92, HBA 6, HBD 0, PSA 52.31, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: AUKIBGCRDMBWPR-NLDMYWBISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2544.97
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)c(C)c2)C1C1CCCCC1
InChIKey: QITUABVWECHKHY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 327.42, ALogP 4, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: JXHAWXRODIYNNP-LCFAYYECSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of LMP7 in human MOLT4 cells by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 563.7, ALogP 2.89, HBA 6, HBD 3, PSA 126.13, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: ZWVQGOXJKZEOCE-WHAYJVQESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1814.04
Compound (SMILES): COC(=O)Nc1ccc(-c2cn3c(n2)C(Cc2ccccc2)N(C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)CCC3)cc1
InChIKey: IYARVIFAAZHWOT-XNTDXEJSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated coagulation factor 11 (unknown origin) assessed as inhibitory constant
Measurement: Ki > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 609.09, ALogP 5.59, HBA 9, HBD 1, PSA 120.06, QED 0.24
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2[nH]c3ccccc3c2C)cc1
InChIKey: URNBCNKNSWUCCD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.41, ALogP 2.96, HBA 3, HBD 2, PSA 71.19, QED 0.76
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C[C@H]1C
InChIKey: QKIHHGPTFWWAHI-GHMZBOCLSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 428.9, ALogP 1.11, HBA 5, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(N2CC[C@](O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)c1
InChIKey: QSCWVRVQWBJERI-FQEVSTJZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.84, ALogP 2.22, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): CC(C)c1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: NKNFGGLXRJRSQO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 560.62, ALogP 5.27, HBA 6, HBD 1, PSA 65.77, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3)nc2-c2ccc3nsnc3c2)n1
InChIKey: CGEGHLLVXRIRQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 398.5, ALogP 5.06, HBA 6, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)C(=O)NS(=O)(=O)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FRDNIZAOXBVESC-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 874.17, ALogP 7.33, HBA 10, HBD 2, PSA 175.94, QED 0.08
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)C(C)CC2(C)C
InChIKey: MRFXZJPAATZCFE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 450.59, ALogP 6.19, HBA 7, HBD 1, PSA 60.56, QED 0.39
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CCC3
InChIKey: LIZUZGJMGPCRKQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 294.37, ALogP 4.26, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1CN
InChIKey: AGWWSGQCTLAMKS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 307.4, ALogP 3.65, HBA 4, HBD 2, PSA 74.16, QED 0.77
Compound (SMILES): CCCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIKey: HRHHOMRGJDZFCI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.72, ALogP 7.77, HBA 4, HBD 2, PSA 84.22, QED 0.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: KMAZGVFETQSTMF-KSRVCAILSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2591.99
Compound (SMILES): C=CC(=O)NCCCN(C)c1ccc([N+](=O)[O-])c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: OVOUCQIBOGFLEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 473.49, ALogP 2.77, HBA 6, HBD 3, PSA 137.44, QED 0.14
Compound (SMILES): Cc1cnc(NC(=O)CCCCc2ccccc2)s1
InChIKey: ANLGLDWXUYBYLM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 274.39, ALogP 3.8, HBA 3, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: QMEWRSSISOMVQE-QCYHUOTOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Abz-NleF*-6 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorometric assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 578.77, ALogP 4.19, HBA 7, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): O=C(c1cc(-c2cn[nH]c2)on1)N1CCC(Cc2ccccc2)CC1
InChIKey: UGNMDLUMXSLIEP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B receptor expressed in HEK293 cells co-expressing NR1 subunit assessed as reduction in glutamic acid/glycine-induced calcium ion influx by fluorescence based assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.39, ALogP 3.16, HBA 4, HBD 1, PSA 75.02, QED 0.79
Compound (SMILES): Cc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIKey: UPDOKFNDDXFBCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.45, ALogP 4.37, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: WDTQXFIPOWRSCO-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 538.11, ALogP 6.57, HBA 4, HBD 3, PSA 101.29, QED 0.29
Compound (SMILES): Cn1cc(-c2cnc(OCC(F)F)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: FTACJEKNWHOBSG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.86, ALogP 3.23, HBA 6, HBD 1, PSA 90.29, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1C(F)(F)F
InChIKey: JESCTCQPDHESJC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RUYYRDXOCHFGNX-LXLUIRDXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1717.97
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(Cc4ccccc4)c3=O)noc1-2
InChIKey: PSZVBCYRBGORJH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 3.95, HBA 7, HBD 1, PSA 91.29, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: AQZNJQUJGGDAAI-ZEQRLZLVSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 495.62, ALogP 3.74, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CNCc2csc3ccccc23)cc1
InChIKey: VZPBZSVTRHOFBX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 312.39, ALogP 3.31, HBA 4, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): Cc1nc(-c2ccc(S(N)(=O)=O)cc2)no1
InChIKey: BEZDWOIROZYDHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 239.26, ALogP 0.69, HBA 5, HBD 1, PSA 99.08, QED 0.83
Compound (SMILES): O=C1CC(=O)N(c2cccc(-c3noc(=S)[n-]3)c2)c2ccc3ccccc3c2N1.[Na+]
InChIKey: MIBCQKIVVIBTLQ-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells preincubated for 30 mins followed by CTP addition by fluorescence based assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 402.44, ALogP 4.56, HBA 5, HBD 2, PSA 91.23, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2cccc(CNC(=O)COCCOCCNC(=O)C3C(C(=O)O)C(C(=O)O)C3C(=O)O)c2)CC1
InChIKey: GLCCIHZKJSPHRJ-MDZDMXLPSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of fluorescent labelled OG488 from human full length FLAG-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells in presence of PRPP by TR-FRET assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 779.84, ALogP 1.43, HBA 10, HBD 6, PSA 250.86, QED 0.07
Compound (SMILES): CC(NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1
InChIKey: PHCMXROCRKFVAJ-BIAFCPFJSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.63, ALogP 5.33, HBA 5, HBD 3, PSA 119.11, QED 0.31
Compound (SMILES): CCN(CC)CCCOc1ccc(-n2ccc(=O)c(O)c2C)cc1
InChIKey: KJMKXFAQEFPCLK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced aggregation of amyloid beta (1 to 42) (unknown origin) incubated for 24 hrs by TEM analysis
Measurement: IC50 = 17230 nM (pChEMBL 4.760000228881836)
Descriptors: MW 330.43, ALogP 2.96, HBA 5, HBD 1, PSA 54.7, QED 0.76
Compound (SMILES): N#Cc1cnn(C(=O)N2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: UKBFAHNTRHNISQ-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 415.5, ALogP 3.51, HBA 6, HBD 0, PSA 74.39, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(C(N)=O)cc2)cn1
InChIKey: LCGODEFUSFFDAC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 108000 nM (pChEMBL 3.9700000286102295)
Descriptors: MW 228.25, ALogP 1.86, HBA 3, HBD 1, PSA 65.21, QED 0.87
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: JAXDJDALJUJYCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant full length human carbonic anhydrase-2 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 282.36, ALogP 1.35, HBA 3, HBD 1, PSA 80.47, QED 0.89
Compound (SMILES): Nc1ccc2oc(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc2c1
InChIKey: XXFQHFFMBQQVLR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 340.36, ALogP 2.51, HBA 5, HBD 1, PSA 75.6, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OMGLGDZBHKICGG-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311Ala mutant expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 605.69, ALogP 0.51, HBA 8, HBD 4, PSA 177, QED 0.23
Compound (SMILES): C[C@H](C(=O)N1CC(c2ccc(C#N)cc2)C1)C1CCN(C#N)C1
InChIKey: UUQDJBKHLYLCFD-KNVGNIICSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.38, ALogP 1.92, HBA 4, HBD 0, PSA 71.13, QED 0.8
Compound (SMILES): CCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: QAFMOAIDLYWHIL-QWXSGBELSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant ctHtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate pretreated for 10 min followed by substrate addition and measured after 30 minutes
Measurement: IC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 629.74, ALogP 6.76, HBA 7, HBD 2, PSA 123.27, QED 0.26
Compound (SMILES): CN(C)CCNc1cc(N)nc2ccccc12
InChIKey: SYYGRTNOWOQLEK-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 230.31, ALogP 1.79, HBA 4, HBD 2, PSA 54.18, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: ICBZOYHXUKPRCT-RBBKRZOGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 502, ALogP 2.48, HBA 6, HBD 2, PSA 127.39, QED 0.46
Compound (SMILES): N#Cc1cccc2c1C1(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC1)C(=O)N2
InChIKey: KMOJQLGIBUUKKE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 375.43, ALogP 2.01, HBA 5, HBD 2, PSA 101.88, QED 0.79
Compound (SMILES): CCNC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC.Cl
InChIKey: JVQLYUBKAXRJDC-NRQLCLFFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 4428 nM (pChEMBL 5.349999904632568)
Descriptors: MW 519.69, ALogP 2.49, HBA 5, HBD 4, PSA 116.56, QED 0.38
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1ccc(Br)cc1
InChIKey: SIVQKMDMFKXZNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylcholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins under dark condition by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.02, ALogP 5.01, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NCc4cncnc4)cc4nccnc34)cc21
InChIKey: SURIKUMMRFLONX-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 = 49470 nM (pChEMBL 4.309999942779541)
Descriptors: MW 486.54, ALogP 4.65, HBA 8, HBD 2, PSA 110.51, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIKey: JMHRNFVHLLHMMA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.56, ALogP 4.53, HBA 5, HBD 3, PSA 110.18, QED 0.47
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)c1cccc(C#N)c1)C2
InChIKey: FZPMJTJSUDPVMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 552.4 nM (pChEMBL 6.260000228881836)
Descriptors: MW 520.59, ALogP 4.7, HBA 8, HBD 1, PSA 107.52, QED 0.4
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc4c(c3)CCNC4=O)c2)CC1
InChIKey: XRQSXVAUGBUTOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [32P]S1P from recombinant human S1PR1 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 575.68, ALogP 6.88, HBA 5, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(COc3ccc4c(C)c(C)c(=O)oc4c3)cc1)CC2
InChIKey: BGWAMHCZOJDHAY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 499.61, ALogP 5.61, HBA 6, HBD 0, PSA 61.14, QED 0.29
Compound (SMILES): CC(C)COc1ncc(Oc2nccc3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl
InChIKey: AMKPKSZQHZTGRM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 449.92, ALogP 3.8, HBA 7, HBD 1, PSA 107.48, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3cc(F)c(F)cc3F)c1=O)COC2
InChIKey: LGUYPCRXJIHSNZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 398.29, ALogP 0.86, HBA 6, HBD 3, PSA 117.86, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: TXAGRBCBFPPBPX-HTRMGZLOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 976.62, ALogP -0.6, HBA 12, HBD 11, PSA 320.13, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SXCVAJWKRYAFAT-BDDBCRLQSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Displacement of Eu-INSL5 from human RXFP4 receptor expressed in CHOK1 cells by time-resolved fluorescent whole cell binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 2107.41
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NCN2C(=O)COCC2=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: MRFBMBTWFOLFEN-GCTQOAMUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1808.12
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cnc(NCc4ccncc4)nc3)c(O)cc2Br)Sc2ncccc21
InChIKey: XSCRPRPYXQYYCD-AFPJDJCSSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 548.42, ALogP 5.26, HBA 9, HBD 2, PSA 110.12, QED 0.3
Compound (SMILES): O=C(O)c1ccc2c3c([nH]c2c1)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: SWOQNCHQBXFFJZ-GYHUNEDQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 458.51, ALogP 3.27, HBA 5, HBD 4, PSA 106.02, QED 0.48
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OCOP(=O)(O)O
InChIKey: GFLPXFZFLBLUCR-FGZHOGPDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 663.55, ALogP 2.38, HBA 9, HBD 6, PSA 234.4, QED 0.04
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Br)cc4)cc3)ccc12
InChIKey: XCTXVINXIUDVJB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 478.35, ALogP 3.73, HBA 4, HBD 4, PSA 112.9, QED 0.32
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNC[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)O2)cc1
InChIKey: WUJJDVFLNRRCFV-BUDDBBPTSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 389.5, ALogP 4.23, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(CCC)CCC
InChIKey: BYUVHKUUQPDUSV-FPNNDXFKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 788.85, ALogP 3.98, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)NC3=O)cc(C)c1Cl
InChIKey: UBNJFCRDLRILJW-QGZVFWFLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 539.51, ALogP 6.73, HBA 5, HBD 1, PSA 61.08, QED 0.28
Compound (SMILES): Cl.O=C(NCC1(N2CCN(S(=O)(=O)C3CCC3)CC2)CCCCC1)c1ccc(Cl)cc1Cl
InChIKey: ASTGVWIOZPGGKB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 488.48, ALogP 3.93, HBA 4, HBD 1, PSA 69.72, QED 0.66