lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Nc2ncc3c(n2)n([C@H]2CC[C@H](O)CC2)c(=O)n3C)ccc2nccn12
InChIKey: AUEPFFWQHMGXEB-HDJSIYSDSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.45, ALogP 2.31, HBA 9, HBD 2, PSA 102.27, QED 0.55
Compound (SMILES): O=C(c1ccc(-c2ccc3[nH]ccc3c2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: MDCZCLVNBDMNKU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human BT474 cells preincubated for 1 hr followed by [14C]-acetate addition and measured after 4 hrs by scintillation counting assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 389.46, ALogP 2.64, HBA 3, HBD 2, PSA 76.64, QED 0.72
Compound (SMILES): CC1CNc2cc(-c3nc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc2C(=O)N1
InChIKey: VKCYSWUPOHITAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 478.58, ALogP 2.72, HBA 7, HBD 3, PSA 130.31, QED 0.51
Compound (SMILES): O=C1Nc2cc(F)cc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: YVWYZVHKYSEWDY-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 386.4, ALogP 2.42, HBA 4, HBD 2, PSA 78.09, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc4cc(F)ccc4s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NYSMTIWVRAJGJA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 477.53, ALogP 3.29, HBA 8, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCN4CCOCC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: NERSFQYNEXMEPK-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 385.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 567.69, ALogP 2.16, HBA 10, HBD 3, PSA 132.39, QED 0.37
Compound (SMILES): COc1cccc(Cc2c(C3CC3)[nH]c3nc(N)nn3c2=O)c1
InChIKey: GPTMWEUDRCZRPM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 311.35, ALogP 1.48, HBA 6, HBD 2, PSA 98.3, QED 0.76
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCc3ccccn3)CC2)n1
InChIKey: CPEFDLBJXMQXQR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 615.67, ALogP 2.08, HBA 12, HBD 0, PSA 131.7, QED 0.27
Compound (SMILES): N#Cc1ccc(C2(c3ccsc3)CC(O)=C(Sc3ccccc3Cl)C(=O)N2)cc1
InChIKey: UQCAINCRNHOIPN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.96, ALogP 5.6, HBA 5, HBD 2, PSA 73.12, QED 0.56
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1-c1cccnc1
InChIKey: SNKNLCWSUWTTOE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 461.61, ALogP 3.35, HBA 8, HBD 1, PSA 69.65, QED 0.62
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OCCO)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: QOXSIKXSBXZICW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 568.66, ALogP 1.37, HBA 9, HBD 3, PSA 153.62, QED 0.26
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)c1
InChIKey: CXWWNZPMIDOSAZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 503.52, ALogP 5.88, HBA 5, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(F)cc3F)c1=O)COC2
InChIKey: DWOPGWHMZNCHQB-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 380.3, ALogP 0.73, HBA 6, HBD 3, PSA 117.86, QED 0.7
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)c1cccc2ccccc12
InChIKey: YBIPXVFFPUAPRP-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 303.32, ALogP 3.63, HBA 4, HBD 0, PSA 52.21, QED 0.54
Compound (SMILES): CC1(C)CC(=O)c2c(nc3c(c(C#N)cn3Cc3ccccc3)c2-c2ccccc2)C1
InChIKey: QRAZJRNLKMFUIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT using A5'-end 32P-labeled 24-mer primer/a48-mer template preincubated for 5 mins followed by 25 uM nucleotides addition measured after 2 mins by gel-based primer extension assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 405.5, ALogP 5.78, HBA 4, HBD 0, PSA 58.68, QED 0.43
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OC)n1
InChIKey: JJEGOJPMKLRSPJ-POURPWNDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 614.51, ALogP 5.54, HBA 8, HBD 1, PSA 86.17, QED 0.24
Compound (SMILES): C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2
InChIKey: YARMNDWSRWJJNL-OAVHHTNSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition and measured for 60 mins in presence of NADPH by diaphorase/resazurin-based fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 508.45, ALogP 4.78, HBA 7, HBD 1, PSA 85.17, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)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](CCCNC(N)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: UCGDUYBIMCEAJU-XVTRMROQSA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 1835.11
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)sc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LVRHROYDDMMPFJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 542.43, ALogP 2.03, HBA 9, HBD 1, PSA 125.67, QED 0.42
Compound (SMILES): Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccccc1
InChIKey: XJQPSWNYPASCTM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH preincubated for 10 mins followed by PHOME substrate addition and measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 389.48, ALogP 5.83, HBA 4, HBD 2, PSA 63.25, QED 0.45
Compound (SMILES): CNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOCC2CC(=O)N3)cc1
InChIKey: ZIFVTELYGNAOQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.4, ALogP 1.44, HBA 6, HBD 3, PSA 108.48, QED 0.74
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(CCCF)C6)C5)cn4)ncc3F)c21
InChIKey: JSCXSRGTJHDPTA-GOSISDBHSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 494.59, ALogP 4.39, HBA 8, HBD 1, PSA 75, QED 0.52
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)c1
InChIKey: AUXJOVLMVFCZLM-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fluorescence polarization binding assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 499.62, ALogP 3.49, HBA 9, HBD 2, PSA 91.45, QED 0.38
Compound (SMILES): CN(C)CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: MJWPHYZQZROWPH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in human CD14-positive monocytes assessed as reduction in LPS-stimulated TNFalpha secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by Alpha screen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.6, ALogP 3, HBA 4, HBD 2, PSA 99.5, QED 0.57
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nccc([C@@]34CCOC[C@@H]3C4)n2)cc1
InChIKey: KJYGQABPFHCAMC-IFXJQAMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.41, ALogP 2.96, HBA 4, HBD 2, PSA 76.14, QED 0.9
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1cccc(Cl)c1
InChIKey: BXUAUPLCCNHISG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): OCC1(Nc2nc(-c3ccncc3)nc3cnccc23)CCC1
InChIKey: RQXXATOWBUCCAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 307.36, ALogP 2.41, HBA 6, HBD 2, PSA 83.82, QED 0.77
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3cc(C)nn3C3CCCCC3)n2)cc1
InChIKey: GOYARANKDHAVHB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 379.47, ALogP 3.3, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: HLFLODKZIGYHNR-LTEFSYCBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human wild-type partial length EGFR L858R mutant (R669 to V1011 residues) expressed in bacterial expression system by kinomescan assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1056.75
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(CP(=O)(O)O)cc(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: MMYXHKZVQQSDKJ-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 (23 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 567.58, ALogP 3.65, HBA 7, HBD 5, PSA 178.64, QED 0.05
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)n(C2CCCCC2)n1
InChIKey: QLNHDUONCHHOHG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 433.44, ALogP 4.01, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): Cc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MVSHCHXKHJQNSQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 452.61, ALogP 4.37, HBA 6, HBD 0, PSA 50.08, QED 0.4
Compound (SMILES): N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnccn1
InChIKey: WXIXAFBERWKIEX-WQLSENKSSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of COMT (unknown origin) in presence of AdoMet and Esculetin by reaction kinetic model based assay relative to control
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 300.23, ALogP 1.75, HBA 8, HBD 3, PSA 153.4, QED 0.25
Compound (SMILES): CC(=O)NCCCC[C@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)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](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ADRLPOTZICHYNL-HOHLHSTISA-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 1775.97
Compound (SMILES): Cc1c(C(=O)N2CC(F)(c3ccccc3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NAISKNTUQNUDRZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.39, ALogP 1.84, HBA 6, HBD 1, PSA 88.29, QED 0.58
Compound (SMILES): CCOc1ccc2[nH]cc(-c3cncn3CC)c2c1
InChIKey: LRZAYVWLVZCLMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 3.45, HBA 3, HBD 1, PSA 42.84, QED 0.78
Compound (SMILES): NC(=O)c1ccc(-c2cccnc2)cc1O
InChIKey: DWZRMUIKQINRSD-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 214.22, ALogP 1.55, HBA 3, HBD 2, PSA 76.21, QED 0.8
Compound (SMILES): CCC1(C#N)CCN(C(=O)c2cnn(-c3nc4ccsc4c(=O)[nH]3)c2C)CC1
InChIKey: OANRQFPSYJFVKB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.48, ALogP 2.63, HBA 7, HBD 1, PSA 107.67, QED 0.73
Compound (SMILES): CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: USVJDIPQDHEUCT-ODQNRBMVSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 61340 nM (pChEMBL 4.210000038146973)
Descriptors: MW 807.9, ALogP 2.42, HBA 8, HBD 4, PSA 186.56, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1ccc(C)cc1)N=C2c1ccccc1
InChIKey: VMISFRHYDNYLNR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human U937 cells using [3H]cAMP as substrate incubated for 30 mins
Measurement: IC50 = 38560 nM (pChEMBL 4.409999847412109)
Descriptors: MW 454.57, ALogP 5.73, HBA 4, HBD 1, PSA 59.92, QED 0.52
Compound (SMILES): CCn1nnc(O)c1CC(N)C(=O)O
InChIKey: ROBLGUMDXHEHOO-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Agonist activity at GluA4 receptor (unknown origin) expressed in HEK293 cells assessed induction of S-glutamate-induced calcium flux measured after 90 secs in presence of cyclothiazide by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 200.2, ALogP -1.04, HBA 6, HBD 3, PSA 114.26, QED 0.57
Compound (SMILES): CCC(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1
InChIKey: PLODQYLMGYEBRS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant MET kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 513.5, ALogP 6.15, HBA 6, HBD 3, PSA 109, QED 0.24
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIKey: HGZOUPKZPOAOOQ-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 324.35, ALogP 1.96, HBA 9, HBD 3, PSA 147.69, QED 0.51
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1
InChIKey: VJPUYJUFUMDBBD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.94, ALogP 4.74, HBA 6, HBD 3, PSA 96.37, QED 0.43
Compound (SMILES): NC(=O)c1nc(-c2cccc(OC(F)(F)F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: ZUOGMOOYZHKZLK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 431.37, ALogP 3.48, HBA 5, HBD 3, PSA 122.99, QED 0.55
Compound (SMILES): CCc1ccc(OCCCCCCN2CCCCCC2)cc1
InChIKey: KKWRNOMPUPBYOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins prior to substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 303.49, ALogP 5.06, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CCOCn1c(C(C#N)c2cc(C)cc(C)c2)cc(=O)n(O)c1=O
InChIKey: AFWKKTOYWFFWEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase using deoxynucleotide triphosphates and 18 nucleotide DNA primer annealed to 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 1.51, HBA 7, HBD 1, PSA 97.25, QED 0.84
Compound (SMILES): O=C(CCC1CCN(CC2CCCCC2)CC1)c1ccc2[nH]ccc2c1
InChIKey: JBJVWRHVBXWURS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min time interval for 10 mins by Ellman's method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 352.52, ALogP 5.42, HBA 2, HBD 1, PSA 36.1, QED 0.7
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: SFWQQQZEEHWXOS-HUVRVWIJSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 723.92, ALogP -2.59, HBA 10, HBD 13, PSA 346.77, QED 0.03
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)c(S(=O)(=O)F)c1
InChIKey: GNYJRGBEUYVCKY-AREMUKBSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged Bcl-2 (M1 to F212 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 746.84, ALogP 5.47, HBA 11, HBD 2, PSA 165.02, QED 0.07
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3)cc2)cc1CC(=O)O
InChIKey: QESREQQRKOXVGX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 601.63, ALogP 6.91, HBA 6, HBD 1, PSA 86.35, QED 0.18
Compound (SMILES): Cc1cc2ccc(OCC3CCN(Cc4cccc(CO)c4)CC3)cc2oc1=O
InChIKey: IUWHHNQVLYBBQI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.48, ALogP 3.88, HBA 5, HBD 1, PSA 62.91, QED 0.64
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCF)cc21
InChIKey: UOVFVUVQVCPPMU-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 417.48, ALogP 4.04, HBA 4, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): COc1ccccc1/C=C/C1=NNC(=O)CC1
InChIKey: XIVRHAJXASAYOU-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 103.17 nM (pChEMBL 6.989999771118164)
Descriptors: MW 230.27, ALogP 1.97, HBA 3, HBD 1, PSA 50.69, QED 0.86
Compound (SMILES): Brc1ccc(-c2nnc(CSc3nnc(-c4ccncc4)o3)o2)cc1
InChIKey: QTLNDZISXAASHT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.26, ALogP 4.24, HBA 8, HBD 0, PSA 90.73, QED 0.45
Compound (SMILES): CC1(C)C(=O)NC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)cc21
InChIKey: WAQDGAQGJZUJGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 477.55, ALogP 2.38, HBA 7, HBD 3, PSA 144.14, QED 0.48
Compound (SMILES): O=C(Cc1ccc(Oc2nc3ccccc3s2)cc1F)NCCc1ccc(F)cc1
InChIKey: PQOJWVHLJYMILK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of (His)6 tagged human recombinant LTA4H expressed in Escherichia coli BL21(DE3) using non-fluorescent L-arginine-7-amino-4-methylcoumarine as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.47, ALogP 5.27, HBA 4, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIKey: ZIOMQRRFPWLXDN-XFMPKHEZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 252.35, ALogP 2.84, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): C[C@H](Nc1c(-c2nc3c(F)cc(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1
InChIKey: GLZXNTQZIPGNHO-ZDUSSCGKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 V555M mutant using FL-peptide substrate measured after 45 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 489.52, ALogP 2.74, HBA 9, HBD 3, PSA 129.64, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(c2ccccc2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: DUNBVMNFQXOUTD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.53, ALogP 4.75, HBA 6, HBD 1, PSA 97.83, QED 0.41
Compound (SMILES): O=Cc1cc([N+](=O)[O-])ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: QXRNLSLFSCOKHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 136.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 450.41, ALogP 3.15, HBA 10, HBD 0, PSA 139.59, QED 0.12
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)c(F)c2)C1C1CCCCC1
InChIKey: JYUGBFRZTOEVBR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 331.39, ALogP 3.83, HBA 3, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): Cc1cc2ncn(CC(P(=O)(O)O)P(=O)(O)O)c2cc1C
InChIKey: LHHSPWONSLWNQK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of FDPS (unknown origin) using [14C] IPP and GPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.21, ALogP 1.33, HBA 4, HBD 4, PSA 132.88, QED 0.62
Compound (SMILES): Cc1csc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)c1
InChIKey: GFVHWHJSAPNZOO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 299.4, ALogP 3.16, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nnc(-c4ccc(Cl)cc4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MOACCYXOUDORIR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 505.93, ALogP 2.18, HBA 10, HBD 1, PSA 130.45, QED 0.39
Compound (SMILES): O[C@@H]1c2nncn2CC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIKey: DGOLVHDXBFRZLF-CFVMTHIKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by NFK green reagent based assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 293.33, ALogP 1.8, HBA 6, HBD 1, PSA 68.76, QED 0.74
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(CC(=O)O)cc(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: WUUYOSWFKTVHKJ-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 (23 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 531.61, ALogP 3.6, HBA 7, HBD 4, PSA 158.41, QED 0.08
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC(c3nc4cc(OS(=O)(=O)c5cccc6cnccc56)ccc4[nH]3)CC2)cc1
InChIKey: JHOHOXYPNFKORV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 555.66, ALogP 4.96, HBA 7, HBD 1, PSA 108.49, QED 0.29
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: WTBVOEZPQDNBKG-IZKXYQSCSA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: P95689
Assay: Inhibition of C-terminal His10-tagged Staphylococcus aureus seg50 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leuconostoc mesenteroides hexokinase/glucose 6-Phosphate dehydrogenase coupled UV-visible spectrophotometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 467.85, ALogP -3.62, HBA 14, HBD 6, PSA 238.03, QED 0.22
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(-c3cccc(OC)c3)c1-2
InChIKey: FUNPPVYCNXQJBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 448.61, ALogP 7.13, HBA 5, HBD 1, PSA 56.51, QED 0.37
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(NS(=O)(=O)CC)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: FBXGVPZCURIFQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 522.63, ALogP 4.45, HBA 6, HBD 3, PSA 122.29, QED 0.32
Compound (SMILES): Cc1cc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)Nc1ccc(C#N)cn1
InChIKey: YEWGKUVELJPGJE-AREMUKBSSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydrolysis activity using UDP-glucose substrate and ADP Alexa633 tracer incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 551.01, ALogP 4.77, HBA 6, HBD 2, PSA 128.08, QED 0.36
Compound (SMILES): CCCn1nc(C(=O)N(C)C)c2c1CCC(NC(=O)c1ccc(F)cc1)C2
InChIKey: VYXYWEODDXYKMZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.44, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.88
Compound (SMILES): c1ccc2[nH]c(C[C@@H]3C[C@H]3c3c[nH]cn3)nc2c1
InChIKey: ABYWZGKRJFEJFL-VHSXEESVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cell membranes after 30 mins by liquid scintillation analysis
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 238.29, ALogP 2.63, HBA 2, HBD 2, PSA 57.36, QED 0.74
Compound (SMILES): COc1cncc(-c2cnc3sc(NCC4CCOCC4)nn23)c1
InChIKey: OWOABVSPCSGYJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 345.43, ALogP 2.7, HBA 8, HBD 1, PSA 73.57, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(N)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: LSVDQIASEPSKLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 126.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 403.42, ALogP 1.15, HBA 8, HBD 4, PSA 167.25, QED 0.5
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: FXQDESBYVHFLBI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human NPP2 expressed in African green monkey COS7 cell membranes pre-incubated for 5 mins before pNP-TMP substrate addition and further incubated for 35 mins by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.84, ALogP 4.36, HBA 4, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)COC(C)=O)cc21
InChIKey: ALBBLRVSNIZRPL-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 443.5, ALogP 3.84, HBA 6, HBD 2, PSA 93.45, QED 0.42
Compound (SMILES): C[C@H](CC[C@@H](O)C1CCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MEKNEAOCJACXMJ-RFNSQPKESA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.7, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(C5CCCC5)CC4)cn3)nccc12
InChIKey: XYBBSEAKIBCXQV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 364.45, ALogP 2.63, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): Fc1cc(F)cc(CN2CCC(CNc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)c1
InChIKey: AVJSOHMZQDCZLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 544.5, ALogP 8.39, HBA 4, HBD 1, PSA 28.16, QED 0.25
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: MFJPXLNXPZZYPU-CEGNMAFCSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 685.83, ALogP -4.79, HBA 11, HBD 14, PSA 367, QED 0.03
Compound (SMILES): O=C(Nc1ccccc1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: NSTMGOHPWGQJAU-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 460.53, ALogP 3.02, HBA 6, HBD 4, PSA 102.26, QED 0.56
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C(=O)C2(N)CC2)CC3)nc1NC1CCOCC1
InChIKey: SSISROCLMRBSKK-UHFFFAOYSA-N
Target: TEL/AXL (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of TEL/AXL (unknown origin) expressed in mouse BA/F3 cells assessed as growth inhibition after 72 hrs by SRB assay
Measurement: IC50 = 102.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 493.61, ALogP 1.89, HBA 8, HBD 4, PSA 148.49, QED 0.46
Compound (SMILES): CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: RLGJDVZNHWILQI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 345.79, ALogP 2.69, HBA 6, HBD 0, PSA 65.6, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4c(c3)C(N3CCc5cc(OC)c(OC)cc5C3)C(=O)N4)cc1)CC2
InChIKey: JGNNWOOKUPBSON-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 3334 addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 605.74, ALogP 6, HBA 7, HBD 1, PSA 72.5, QED 0.26
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4c(C(N)=O)cccc4[nH]3)cc1)C2=O
InChIKey: MWUSNBQNIIMQRN-MOSHPQCFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 495.5, ALogP 2.35, HBA 6, HBD 4, PSA 170.26, QED 0.29
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2ccc(F)cc2Cl)CC1
InChIKey: HKCIOSFWIMKXKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 574.94, ALogP 8.43, HBA 4, HBD 1, PSA 45.23, QED 0.25
Compound (SMILES): Oc1ccccc1C1CC(c2ccccc2)=NN1c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIKey: UYTDOFZJGUDJGF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 465.5, ALogP 6.89, HBA 5, HBD 1, PSA 48.72, QED 0.36
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H]2C[C@@H](CO)C2)cn1
InChIKey: ZFKQRXNFXUUWGJ-BETUJISGSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 342.4, ALogP 2.81, HBA 5, HBD 3, PSA 96.37, QED 0.78
Compound (SMILES): c1ccc2c(CCOc3cc4c(cc3OCCSc3nc5ccccc5s3)C3CCC4N3)cccc2c1
InChIKey: KUYOGFBOBRRTME-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 by FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 524.71, ALogP 7.72, HBA 6, HBD 1, PSA 43.38, QED 0.16
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2sc(-c3ccco3)nc12)c1ccco1
InChIKey: LGVBCTVYQGGJCF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 388.41, ALogP 4.86, HBA 7, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H]2SC(N3CCCCC3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: BDSCGTNHYRPRPS-ISUQUUIWSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 288.37, ALogP -0.62, HBA 7, HBD 3, PSA 85.52, QED 0.6
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(C(=O)O)c1OC
InChIKey: OSWPUNQXRZLWLJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.39, ALogP 3.17, HBA 7, HBD 4, PSA 125.47, QED 0.47