lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCOCC2)n1
InChIKey: REXSPSRZCVHDCR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 495.01, ALogP 5.55, HBA 6, HBD 3, PSA 95.17, QED 0.31
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C(c2ccco2)NC(=O)N1
InChIKey: ZAUJLXGMDZHYEP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.31, ALogP 2.11, HBA 4, HBD 2, PSA 80.57, QED 0.83
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCN3CCC(Cc4ccc(-n5c(O)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC1)c1nnc(C)n1-2.O=C(O)C(F)(F)F
InChIKey: XMQRKSCCQNUNFS-LMDYQTDMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human BRD4 BD1 and BD2 expressed in Escherichia coli BL21 incubated for 2 hrs under shaking condition by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 902.57, ALogP 9.26, HBA 13, HBD 3, PSA 158.02, QED 0.12
Compound (SMILES): COCCOc1cc2nccc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: OVCNYVBJDHLVEU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 596.59, ALogP 6.99, HBA 8, HBD 2, PSA 107.59, QED 0.16
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2NCCS(C)(=O)=O)c1
InChIKey: YOQLDUXFZJEYCB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human N-terminal GST-tagged FGFR3 (436 to end residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 682.85, ALogP 3.17, HBA 13, HBD 3, PSA 150.49, QED 0.24
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccc(F)cc2/C1=N\OCCN1CCCCC1
InChIKey: IQQPYKMIWVZSIS-RNYQJTIOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 424.45, ALogP 3.96, HBA 5, HBD 2, PSA 65.96, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)[C@@H](C)CC
InChIKey: BSDFJFKOBPDERC-PPWBKFESSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract after 30 mins using FAM-labelled compound by fluorescence polarization assay
Measurement: Kd = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 4103.64
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3cc(C(=O)NO)ccc3Cl)ccc2n(C)c1=O
InChIKey: LVDUGYSBGLMRET-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 421.86, ALogP 2.42, HBA 6, HBD 3, PSA 117.5, QED 0.44
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ncc(F)cc12
InChIKey: LLSJRAHSGMMPEM-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 340.41, ALogP 2.89, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): CN1CC[C@@H](c2c(OP(=O)(O)O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO
InChIKey: WLTRIWCDHOZNRP-OCCSQVGLSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal His6-tagged thrombin cleavage site-fused human CDK1 (M1 to M297 residues)/cyclin B1 (M1 to V433 residues) expressed in baculovirus infected Sf9 insect cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 549.82, ALogP 4.09, HBA 7, HBD 4, PSA 140.67, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccccc2Br)c2nonc12
InChIKey: IYCSWJNQVBZLCA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.14, ALogP 3.14, HBA 7, HBD 2, PSA 126.68, QED 0.24
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: LRPLPDZEHADDNQ-KXPJEIABSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1136.37
Compound (SMILES): Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4cccnc4)C3)c(N)c12
InChIKey: QYYVNQGMKGXRCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.86, ALogP 2.25, HBA 7, HBD 2, PSA 97.03, QED 0.73
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1cnc(C2CCCCC2)cn1)c1ccc2nn[nH]c2c1
InChIKey: ZLEZYVDENXAUTQ-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 621.59, ALogP 4.49, HBA 7, HBD 1, PSA 125.04, QED 0.18
Compound (SMILES): NC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIKey: DJXNMCYMVCIEEW-WMZOPIPTSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 432.47, ALogP 2.86, HBA 5, HBD 2, PSA 101.46, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)OC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: ISMYNYFEVMBAEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1cc(OC)c2c(N3CCSCC3)nc(-c3cc(C)c(OCC(=O)NO)c(C)c3)nc2c1
InChIKey: PEUXYODLDPPXSN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 484.58, ALogP 3.37, HBA 9, HBD 2, PSA 106.04, QED 0.39
Compound (SMILES): CC1(C)NC(=O)N(c2ccncc2)C1=O
InChIKey: UAPCCJBPEFAZMF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 205.22, ALogP 0.92, HBA 3, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC[C@H](C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)C1
InChIKey: ANWRMFYJQUQVGB-ZVAWYAOSSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 469.55, ALogP 3.01, HBA 6, HBD 1, PSA 99.49, QED 0.46
Compound (SMILES): COc1ccc2ncc(F)c(CC[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2n1
InChIKey: OPVYLOUYHYOUFG-QXONSOMPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.49, ALogP 3.01, HBA 8, HBD 1, PSA 83.96, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2c[nH]nc2-c2nc(-c3ccc(CN4CCOCC4)cc3)c[nH]2)cc1
InChIKey: TVOOLZURINZODH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.52, ALogP 3.56, HBA 6, HBD 3, PSA 108.16, QED 0.39
Compound (SMILES): Cc1cc2onc(C)c2cc1NS(=O)(=O)c1ccccc1C(=O)O
InChIKey: LPPHYMOFKBDVFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 346.36, ALogP 2.94, HBA 5, HBD 2, PSA 109.5, QED 0.75
Compound (SMILES): CC(C)(O)C(=O)Nc1sc(S(=O)(=O)c2ccc(F)cc2)cc1C(N)=O
InChIKey: OLHUOCKRRWTOSY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing YFP incubated for 10 mins by halide potentiator assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 386.43, ALogP 1.53, HBA 6, HBD 3, PSA 126.56, QED 0.67
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCC)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: GBVRPEHKCBAZPS-ZZKNSMQJSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 551.66, ALogP 5.52, HBA 8, HBD 3, PSA 154.61, QED 0.05
Compound (SMILES): N#Cc1cc(-n2cnc(C(=O)O)c2)ccc1N1CCCCC1
InChIKey: QZFOWNSYWRDTFA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 296.33, ALogP 2.43, HBA 5, HBD 1, PSA 82.15, QED 0.94
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NIMVMAVQALRACJ-SCFUHWHPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 499.85, ALogP 0.91, HBA 10, HBD 5, PSA 172.08, QED 0.21
Compound (SMILES): CN(C)C1CN(c2nc3ncc(Cl)cc3n3cnnc23)C1
InChIKey: CNQCMTPWHZVXMN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 303.76, ALogP 1.08, HBA 7, HBD 0, PSA 62.45, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: AOGLCKQYYGTGOG-GKSBGNNDSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 1125.24
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4nnco4)cc3)nc2c1
InChIKey: UQEMOBMSXGCOTB-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 330.27, ALogP 4.3, HBA 4, HBD 1, PSA 67.6, QED 0.59
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(C(C1CC1)C1CC1)C2
InChIKey: CKTQJMYMYXFMRV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 434.54, ALogP 5.74, HBA 3, HBD 1, PSA 61.88, QED 0.44
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnccn2)c1OC
InChIKey: DUMJYMDYNVMOFO-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 419.45, ALogP 2.39, HBA 8, HBD 3, PSA 131.02, QED 0.53
Compound (SMILES): CSc1ccc(-c2cc3ncnc(SCC(N)=O)c3s2)cc1
InChIKey: YUYDAYLHPIQFFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.49, ALogP 3.66, HBA 6, HBD 1, PSA 68.87, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(COCc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: KBQDCPJGPVLGKK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 4411 nM (pChEMBL 5.360000133514404)
Descriptors: MW 519.37, ALogP 7.07, HBA 4, HBD 0, PSA 52.6, QED 0.32
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(C(C)C)cc4)cc23)c1F
InChIKey: SWPSTOAQVCWZJW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 498.56, ALogP 5.41, HBA 5, HBD 2, PSA 104.81, QED 0.32
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCC2=CC[C@@H]3C(C(=O)Nc4ccc(Oc5ccccc5)cc4)=CO[C@@H](OC)[C@H]23)cc1
InChIKey: RAZGKMCAJNNXSY-SAYYVBKLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 603.69, ALogP 6.28, HBA 8, HBD 1, PSA 109.39, QED 0.19
Compound (SMILES): CC(C)(CCl)C(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: MBFKYSMHWKYPEB-NRFANRHFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494, ALogP 3.19, HBA 6, HBD 2, PSA 108.28, QED 0.38
Compound (SMILES): O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1cc2ccccc2o1
InChIKey: XZIAUQDQIWHGAM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 481.6, ALogP 5.77, HBA 5, HBD 2, PSA 66.74, QED 0.37
Compound (SMILES): NC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: XPVOBCNBQALCIM-IRYVQKNVSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 324.73, ALogP -1.17, HBA 8, HBD 4, PSA 153.17, QED 0.51
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(C(F)(F)F)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIKey: HVYMVEPIIOBPLY-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In Vitro Test of Inhibition of Human FP Receptor Activity (B-1A): For the characterization of test substances in respect of FP antagonism, PGF2α-induced calcium flux in FP-expressing CHEM1 cells (Millipore, HTS093C) was used.3000 cells in 25 μl of full medium [DMEM F12, 10% FCS, 1.35 mM sodium pyruvate, 20 mM HEPES, 4 mM GlutaMAX, 2% sodium bicarbonate, 1% Pen/Strep, 1% 100× non-essential amino acids] are sown per well of a 384 multititer plate (from Greiner, TC plate, black with clear base) and incubated at 37° C./5% CO2 for 24 hours. Prior to the measurement, the medium is replaced by 30 μl of Fluo-8 AM loading buffer [calcium-free Tyrode (130 mM NaCl, 5 mM KCl, 20 mM HEPES, 1 mM MgCl2, 4.8 mM NaHCO3, pH 7.4), 2 mM CaCl2, 1× SmartBlock (from CANDOR Bioscience GmbH), 4.5 mM Probenecid, 5 μM Fluo-8 AM, 0.016% Pluronic, 0.04% Brilliant black] and incubated at 37° C./5% CO2 for 30 minutes. The test substance is prepared in DMSO in various concentrations as a dose-response curve (starting concentration 10 mM, dilution factor 3.16) and prediluted 1:50 with calcium-free Tyrode/2 mM CaCl2. 10 μl of the prediluted substance solution are added to the Fluo-8-laden cells and incubated at 37° C./5% CO2 for 10 minutes. The FP receptor is activated by adding 20 μl of 3 nM (final concentration) PGF2α in calcium-free Tyrode/2 mM CaCl2/0.04% Brilliant black, and the calcium flux is determined by measuring the fluorescence at ex. 470 nm/em. 525 nm in a fluorescence measuring instrument (FLIPR Tetra, Molecular Devices) for 120 seconds.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 468.41, ALogP 6.32, HBA 3, HBD 2, PSA 79.29, QED 0.34
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5cccc(Cl)c5F)c4nc3CO)CC2)[C@@H]1N
InChIKey: LSRRXHJYUMQYHM-BBATYDOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) assessed as conversion of DiFMUP to DiFMU measured for 30 mins by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 446.91, ALogP 2.64, HBA 7, HBD 3, PSA 113.18, QED 0.57
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCNCC3)cc2Cl)cccc1-c1ccccc1.Cl.Cl
InChIKey: LQAFPQJKIAWZHP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 649.23, ALogP 7.13, HBA 6, HBD 1, PSA 77.83, QED 0.2
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(Cl)c3)CC2)nc1-c1ccc(OC)cc1
InChIKey: UEILVRMESRWYEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 87.62 nM (pChEMBL 7.059999942779541)
Descriptors: MW 588.09, ALogP 3.76, HBA 9, HBD 1, PSA 131.03, QED 0.39
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC(F)(F)F)c12
InChIKey: FHEGAOAKVDINAK-WBVHZDCISA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as substrate incubated for 60 mins followed by further incubation with substrate and ATP for 120 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 619.53, ALogP 5.41, HBA 8, HBD 2, PSA 127.74, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N1CC2(C1)CN(c1ncc(OCc3ccncc3C#N)cn1)C2
InChIKey: FCIJSNDIIGEBCB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level incubated for 45 mins by cAMP HTRF assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.46, ALogP 2.38, HBA 8, HBD 0, PSA 104.47, QED 0.76
Compound (SMILES): CC1(C)CCNC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: XCVZXRKYNHMCMU-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.43, ALogP 4.44, HBA 4, HBD 3, PSA 65.63, QED 0.62
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(C)cc12
InChIKey: WKOBYQUPHFBDOX-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.46, ALogP 3.66, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CCN(CCCCOc1ccc(/C=C/C(=O)c2c(O)cc(OCCCCN(CC)Cc3ccccc3OC)cc2O)cc1)Cc1ccccc1OC
InChIKey: XPYFRMBBCHEZMZ-DARPEHSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 710.91, ALogP 8.37, HBA 9, HBD 2, PSA 100.93, QED 0.04
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NCc4ccc(C(=O)NO)cc4)cc3C2)c(O)cc1O
InChIKey: KIVKMXGBUKTUTP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90a (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 461.52, ALogP 4.11, HBA 6, HBD 5, PSA 122.13, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2cccc3c2oc(=O)n3CC(=O)O)ccc1O
InChIKey: JBGXUAJVCINONB-FNORWQNLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 341.32, ALogP 2.56, HBA 6, HBD 2, PSA 101.9, QED 0.69
Compound (SMILES): O=C1N=C(NCc2cccc(O)c2)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: MBPZYTWLXDOSBP-ODLFYWEKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 410.88, ALogP 5.07, HBA 5, HBD 2, PSA 74.83, QED 0.59
Compound (SMILES): CCC/C(=N\Cc1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: CMRZHWRTNBXSPI-LTGZKZEYSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 4.29, HBA 4, HBD 1, PSA 62.8, QED 0.56
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cn2)N1CC(F)(F)F
InChIKey: CKYHDYFQPQGEOC-CMJOXMDJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.51, ALogP 4.14, HBA 5, HBD 1, PSA 57.28, QED 0.52
Compound (SMILES): O=C(NO)C1CN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CCN1S(=O)(=O)c1cccc(-c2ccccc2)c1
InChIKey: FKEIYXGCGBOQQW-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 577.68, ALogP 3.59, HBA 6, HBD 2, PSA 124.09, QED 0.26
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CCN(C)CC3)c2n1
InChIKey: AKMHYAGNOVKYER-CQSZACIVSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Trk-C (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.48, ALogP 2.98, HBA 6, HBD 1, PSA 69.01, QED 0.69
Compound (SMILES): CC(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)Oc3cccc([N+](=O)[O-])c3)cc2)c1
InChIKey: NOHUKQCQXMPKSM-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.43, ALogP 3.82, HBA 7, HBD 1, PSA 132.68, QED 0.26
Compound (SMILES): C[C@]12CC[C@]3(C#N)c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: YKWOYKOKUVEVOU-VMXHOPILSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluormone from GST-tagged ERbeta receptor LBD (unknown origin) measured after 60 mins by TR-FRET competitive binding assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 297.4, ALogP 3.29, HBA 3, HBD 2, PSA 64.25, QED 0.77
Compound (SMILES): COc1ccccc1Nc1ccc([N+](=O)[O-])c2[nH]c(C(=O)NS(=O)(=O)c3ccccc3)cc12
InChIKey: NDRWPFKFGMBRED-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 466.48, ALogP 3.95, HBA 7, HBD 3, PSA 143.43, QED 0.28
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CC[C@H]3Oc2cc(F)cc(Cl)c2)cnn1
InChIKey: OLLCSNPRGPMBHT-QWUQOBSTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 485.95, ALogP 3.72, HBA 9, HBD 1, PSA 90.22, QED 0.56
Compound (SMILES): CNCCC(Oc1cccc(N2CCN(C)c3ccccc3C2=O)c1)c1cccs1
InChIKey: HNBPLGZOUSBZKX-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 421.57, ALogP 4.57, HBA 5, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(C#N)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: LBRVGCBMQIZFJD-QHCPKHFHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 478.6, ALogP 4.12, HBA 7, HBD 1, PSA 86.84, QED 0.45
Compound (SMILES): COc1cc(OC)c2c(N3CCOCC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: NLIYHQFFDHLWIX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 119.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 524.62, ALogP 4.21, HBA 9, HBD 2, PSA 115.27, QED 0.22
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2)cc(F)c1OC
InChIKey: JCEWXHIMEBYYPB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 484.6, ALogP 4.12, HBA 6, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): O=C(CCCC[C@@H]1CCSS1)N1CCN(Cc2ccccc2)CC1
InChIKey: GOOPDWKLMCFZDX-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 364.58, ALogP 4.04, HBA 4, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCC(F)(F)CC2)n1
InChIKey: HIUBCQKNAYHVSU-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.52, ALogP 3.53, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)cc2)nn1)c1ccccc1
InChIKey: GBAGMPLFEAYLTM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 294.31, ALogP 1.9, HBA 5, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1
InChIKey: NQZMWAYMYKVNIH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 358.4, ALogP 3.19, HBA 5, HBD 1, PSA 80.91, QED 0.57
Compound (SMILES): Fc1cc(F)cc(COc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: OIBHJHBQKAMDOY-GQCTYLIASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 363.37, ALogP 4.99, HBA 3, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCCn3cc(COn4nnc5ccccc54)nn3)cc2o1
InChIKey: PMRRYGVRWMAQQM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2012 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.39, ALogP 1.84, HBA 10, HBD 0, PSA 110.09, QED 0.38
Compound (SMILES): C=CC(=O)N1CCC(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIKey: WLDONHMIFMWHAZ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.51, ALogP 2.36, HBA 6, HBD 2, PSA 108.28, QED 0.44
Compound (SMILES): CC(=O)Nc1nc(=O)[nH]s1
InChIKey: ZSJIAIHSRKTZEV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 159.17, ALogP -0.21, HBA 4, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): CNC(=O)N1CCN(c2cccc(-n3ncc4cnc(-c5c(F)cccc5OC)cc43)n2)CC1
InChIKey: OWSQGNLGAGQRAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.5, ALogP 3.09, HBA 7, HBD 1, PSA 88.41, QED 0.5
Compound (SMILES): Br.CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(F)cc1Cl
InChIKey: RQHFSJSTOJJUHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 343.79, ALogP 1.86, HBA 7, HBD 2, PSA 98.46, QED 0.77
Compound (SMILES): COc1ccc(CC(C)NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ZTZKWESXBQCEDY-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 318.8, ALogP 4.1, HBA 2, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)N1CCC2(CCc3ccccc32)CC1
InChIKey: DWFVJURPSPRRPG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 368.91, ALogP 4.65, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1cccc2c1C(=O)N1CCc3c([nH]c4ccccc34)[C@H]1N2C
InChIKey: AVLFPUHBJIXSIY-IBGZPJMESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 (535-860 residues) expressed in Escherichia coli BL21 incubated for 15 mins using [3H]-cGMP as substrate by liquid scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 333.39, ALogP 3.32, HBA 3, HBD 1, PSA 48.57, QED 0.74
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC2CCCCC2)s1
InChIKey: YIWUGXRPFUQKLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 318.42, ALogP 1.48, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: GJAJCTJPFQCGOS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 250.28, ALogP 2.18, HBA 5, HBD 3, PSA 82.45, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: ICRQWHWSJKPZAU-VTSAFIPYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 4033.46
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3cc(F)c4ncccc4c3)c2c1
InChIKey: DXKFAZQYMJDRSE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 320.33, ALogP 3.28, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): COc1ccc([N+](=O)[O-])c([C@H]2Oc3ccccc3C(=O)[C@]2(I)[N+](=O)[O-])c1
InChIKey: CNYATFIZLCWUNO-CVEARBPZSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human DNMT3B expressed in Escherichia coli Rosetta-gamiTM 2(DE3) pLysS competent cells using biotinylated 6-FAM double strand DNA comprising unique CpG site [3H]-SAM incubated for 1 hrs by fluorescence based assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 470.18, ALogP 3.33, HBA 7, HBD 0, PSA 121.81, QED 0.22
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(C)noc2cc1C
InChIKey: NOVARKNGGZWHEF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 332.38, ALogP 3.25, HBA 5, HBD 1, PSA 81.43, QED 0.79
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3ccc(Oc4cccc(F)c4)c(Cl)c3)c2c1)c1ccc(CNCCO)cc1
InChIKey: XLTBCEXDNJRORO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) in presence of substrate incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 558.01, ALogP 6.29, HBA 7, HBD 4, PSA 108.4, QED 0.15
Compound (SMILES): CCCS(=O)(=O)Nc1cc(OC)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)c1
InChIKey: AWYCHWICAWWJPC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 480.63, ALogP 4.29, HBA 6, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): Cl.O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(O)cc2/C1=N\OCCN1CCOCC1
InChIKey: FRWRCDVNTWOEGY-GIFMOVFGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.44, ALogP 2.14, HBA 9, HBD 3, PSA 138.56, QED 0.21
Compound (SMILES): COC(=O)N1CCC(Oc2ncnc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)c2C)CC1
InChIKey: KBMSHZZUPJYRQD-BOPFTXTBSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 stably transfected in CHO-K1 cells assessed as increase in cAMP stimulation after 1 hr by enzyme immunoassay
Measurement: EC50 = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 470.51, ALogP 3.51, HBA 9, HBD 1, PSA 119.95, QED 0.65
Compound (SMILES): COc1cccc2nc(Nc3cccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)ccc12
InChIKey: ZOFPYTOXNJKYQJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 505.42, ALogP 7.28, HBA 4, HBD 2, PSA 63.25, QED 0.28
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)c2nnc(C)o2)cc1
InChIKey: WALKXIJLDRMJNF-KICWZURGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.54, ALogP 5.2, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): NC(=O)C1CCN(CC(O)COc2ccc3c(C4CC4)cc(=O)oc3c2)CC1
InChIKey: ZMZIHWQDHPIISY-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 386.45, ALogP 1.61, HBA 6, HBD 2, PSA 106, QED 0.7
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: WXNHJNBRSMNDJB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.82, ALogP 2.95, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N2CCN(CC(=O)N3CCN(CCCc4c[nH]c5ccccc45)CC3)CC2)cc1
InChIKey: PXQJIQDRWQXKFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.65, ALogP 2.71, HBA 5, HBD 1, PSA 72.12, QED 0.51
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(C(=O)N4CCNCC4)cn3)nc2n2cc(C(C)C)nc12
InChIKey: OSBNRKPPJHLDGI-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 472.55, ALogP 3.1, HBA 9, HBD 2, PSA 117.41, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(-c3ccccc3)c2=O)nc1
InChIKey: JOAZTCUVUWUDSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 570.64, ALogP 3.32, HBA 12, HBD 1, PSA 154.74, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2ccc(Br)cc2)ccc1O
InChIKey: KHCYCGCZJCWOCP-YCRREMRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 405.25, ALogP 2.93, HBA 4, HBD 3, PSA 87.66, QED 0.65
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCC(C)(C)N3CCOCC3)c(-c3ccccc3)n2)cc1
InChIKey: BJPPOTJAQZGVIA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 434.54, ALogP 3.39, HBA 6, HBD 1, PSA 68.62, QED 0.62