lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WAALCGPOMBSLPL-LSLOANPCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 959.29, ALogP 4.17, HBA 11, HBD 7, PSA 244.35, QED 0.05
Compound (SMILES): CCCCCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCCCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CLBMLSLSTKVNCL-ZSDKEGLESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 987.34, ALogP 4.95, HBA 11, HBD 7, PSA 244.35, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YPMKCRNDLZHJAZ-JAUPIYOJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1031.26
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)CCCCC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)CCCCC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ASMZMXXDTLWPIP-LVECIFTHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay
Measurement: Ki = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1095.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JIDCQMLFDUZVGM-LNWSHRPOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against Human immunodeficiency virus-1 protease
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 908.15, ALogP 3.23, HBA 9, HBD 9, PSA 289.21, QED 0.05
Compound (SMILES): CSc1nc(Nc2cccc(F)c2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIKey: KTMLSLLBYJRFEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 431.9, ALogP 5.55, HBA 6, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1
InChIKey: PQGAFDPCIGTESN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.35, ALogP 5, HBA 6, HBD 1, PSA 55.63, QED 0.35
Compound (SMILES): CCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1
InChIKey: PHGQUQJRZPOAPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.37, ALogP 5.39, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CCN(CC)c1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1
InChIKey: VKNRLQOYHCAPJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.37, ALogP 5.03, HBA 6, HBD 0, PSA 46.84, QED 0.31
Compound (SMILES): CSc1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccc(Cl)cc3)c2n1
InChIKey: GIDPNLGXOPGEOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.36, ALogP 4.02, HBA 7, HBD 0, PSA 56.07, QED 0.35
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: WIVGMFFLXFXBJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.92, ALogP 4.48, HBA 6, HBD 1, PSA 58.87, QED 0.46
Compound (SMILES): CCCNc1nc(N(C)C)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: ORSJMRYJQKLLEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 358.88, ALogP 3.69, HBA 6, HBD 1, PSA 58.87, QED 0.65
Compound (SMILES): CN(C)c1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: PILUHXMDBJGVEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.89, ALogP 2.71, HBA 7, HBD 0, PSA 59.31, QED 0.63
Compound (SMILES): CCN(CC)CC.CN1C(=O)/C(=C2/C=Cc3ccccc3N2CCCS(=O)(=O)O)SC1=S
InChIKey: LJIWTQZYGOAIKX-IERUDJENSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.52, ALogP 2.5, HBA 6, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4cc(C)n(C)c4C)c(=O)n32)c(OC)c1
InChIKey: OASXKSSRDUUVRV-NHDPSOOVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.58, ALogP 2.8, HBA 8, HBD 0, PSA 74.82, QED 0.58
Compound (SMILES): CCN1C(=O)/C(=C2/C=CC=CN2C)SC1=S
InChIKey: HLIACYSTIJITSD-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.36, ALogP 2.09, HBA 4, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): COc1cc(OC)cc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)c1
InChIKey: DIPCWZOATLQURP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.38, ALogP 4.25, HBA 8, HBD 1, PSA 82.3, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4ccccc4C)n3)c(OC)n2)cc1
InChIKey: NIYQMYRMPIYCDM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.41, ALogP 4.79, HBA 6, HBD 0, PSA 70.27, QED 0.5
Compound (SMILES): Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F
InChIKey: PYFRREJCFXFNRR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using tacrin substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.42, ALogP 3.23, HBA 4, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O
InChIKey: RRXCEVZGPPDCGR-RQJHMYQMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 187.19, ALogP -0.86, HBA 4, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: WXWCEHFFHYJWIF-JOVKLMRISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 335.36, ALogP 0.85, HBA 6, HBD 1, PSA 85.3, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(C)=O
InChIKey: KCONJLWEYUCWTH-OCCSQVGLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 341.39, ALogP 0.86, HBA 6, HBD 0, PSA 89.98, QED 0.6
Compound (SMILES): COc1cc(C(=O)N[C@H]2C[C@@H](C(=O)NO)N(C(C)=O)C2)cc(OC)c1OC
InChIKey: LBXMPUXEDBNURB-RYUDHWBXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 381.39, ALogP -0.06, HBA 7, HBD 3, PSA 126.43, QED 0.47
Compound (SMILES): CC(=O)N1C[C@@H](NC(=O)c2cccnc2)C[C@H]1C(=O)NO
InChIKey: LZVWNHAIDYLKHC-QWRGUYRKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 292.3, ALogP -0.69, HBA 5, HBD 3, PSA 111.63, QED 0.5
Compound (SMILES): CCCCCCCCCCCCNCc1ccccc1O
InChIKey: UZCNFBQYJDZBRH-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of [3H]GABA uptake at mouse GAT4 expressed in HEK cells
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 291.48, ALogP 5.4, HBA 2, HBD 2, PSA 32.26, QED 0.48
Compound (SMILES): CCCCCCCCCCCCNCc1cccc(O)c1
InChIKey: NWEAUIOBGAAMKG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 291.48, ALogP 5.4, HBA 2, HBD 2, PSA 32.26, QED 0.48
Compound (SMILES): CCCCCCCCCCCCNCc1ccc(OC)c(O)c1
InChIKey: JDKPVYCGWSWPHW-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of [3H]GABA uptake at mouse GAT4 expressed in HEK cells
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 321.5, ALogP 5.41, HBA 3, HBD 2, PSA 41.49, QED 0.45
Compound (SMILES): Oc1ccccc1CNCCC=C(c1ccccc1)c1ccccc1
InChIKey: XAVMYJCDXCOICA-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of [3H]GABA uptake at mouse GAT4 expressed in HEK cells
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 329.44, ALogP 5, HBA 2, HBD 2, PSA 32.26, QED 0.6
Compound (SMILES): Oc1cc(O)cc(/C=C/c2cccc(F)c2)c1
InChIKey: MMDDHOZYUASFIP-SNAWJCMRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 230.24, ALogP 3.41, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: JJNQRIBTBNZQBJ-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 257.25, ALogP 3.18, HBA 4, HBD 2, PSA 83.6, QED 0.5
Compound (SMILES): C/C(=C\c1ccc(C(F)(F)F)cc1)c1ccc(O)cc1
InChIKey: CBPIQQDZRVMUPW-ZHACJKMWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 278.27, ALogP 4.97, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): C/C(=C\c1ccc(O)cc1)c1cc(O)cc(O)c1
InChIKey: YYHFBBQMCXAWJV-UXBLZVDNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 242.27, ALogP 3.36, HBA 3, HBD 3, PSA 60.69, QED 0.71
Compound (SMILES): COc1ccc(/C=C(\C)c2cc(O)cc(O)c2)cc1OC
InChIKey: XSSUBDJHWZZNPL-IZZDOVSWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 286.33, ALogP 3.68, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): C/C(=C\c1ccc(N(C)C)cc1)c1cc(O)cc(O)c1
InChIKey: NEICYFZPWIYMDP-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 269.34, ALogP 3.72, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)cc1F
InChIKey: WRMUZKBAXLSEAP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 2686 nM (pChEMBL 5.570000171661377)
Descriptors: MW 504.6, ALogP 4.8, HBA 5, HBD 1, PSA 60.03, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(F)c(F)c1)N(CC(=O)NC1CCc3ccccc31)CC2
InChIKey: BHSJTVPIBONPNY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.57, ALogP 4.93, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(C)c(C)c1)N(CC(=O)NC1CCc3ccccc31)CC2
InChIKey: YGJXGLLZMWNQHE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 4198 nM (pChEMBL 5.380000114440918)
Descriptors: MW 484.64, ALogP 5.27, HBA 4, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccccc1)N(CC(=O)NCc1ccccc1)CC2
InChIKey: WQVAQRAJJHVITJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 6103 nM (pChEMBL 5.210000038146973)
Descriptors: MW 430.55, ALogP 4.16, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CCN1
InChIKey: ABKBSWVRNXDREE-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 424.56, ALogP 3.27, HBA 4, HBD 2, PSA 47.61, QED 0.75
Compound (SMILES): C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1
InChIKey: RZKDEGZIFSJVNA-IBGZPJMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.56, ALogP 3.27, HBA 4, HBD 2, PSA 47.61, QED 0.75
Compound (SMILES): C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1
InChIKey: RZKDEGZIFSJVNA-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 424.56, ALogP 3.27, HBA 4, HBD 2, PSA 47.61, QED 0.75
Compound (SMILES): CC(C(=O)N1CCC(Nc2ccc(F)cc2)CC1)c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc1
InChIKey: DSMHXHKJIOOKIY-WCRBZPEASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 452.62, ALogP 4.21, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): CCCCNc1ncc2c(=O)c(C(=O)NOC)cn(-c3ccc4c(c3)CCC4)c2n1
InChIKey: JEJSSNDSYNIUAX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 407.47, ALogP 2.77, HBA 7, HBD 2, PSA 98.14, QED 0.46
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(OC)nc3)ncc2c1=O
InChIKey: HBLRDVRCACKNEQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.48, ALogP 2.71, HBA 9, HBD 2, PSA 120.26, QED 0.42
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2c1=O
InChIKey: ZRFHPQJKWGDUBG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 540.62, ALogP 3.18, HBA 9, HBD 2, PSA 110.61, QED 0.33
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCC(F)(F)CC4)cc3)ncc2c1=O
InChIKey: UFMVGZKURDIVSO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 574.63, ALogP 4.58, HBA 8, HBD 2, PSA 101.38, QED 0.3
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCNC(=O)C4)cc3)ncc2c1=O
InChIKey: BXLHQIPDVVBUIY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 553.62, ALogP 2.28, HBA 9, HBD 3, PSA 130.48, QED 0.28
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)C(=O)C4)cc3)ncc2c1=O
InChIKey: QANNVIMWUIYCJL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 567.65, ALogP 2.62, HBA 9, HBD 2, PSA 121.69, QED 0.31
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCS(=O)(=O)NC(C)=O)cc3)ncc2c1=O
InChIKey: ZVKLAKFTPJGJCF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 576.64, ALogP 2.31, HBA 10, HBD 3, PSA 161.38, QED 0.25
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCNCC4)cc3)ncc2c1=O
InChIKey: QITJGANHTIQNPN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 510.6, ALogP 3.77, HBA 8, HBD 3, PSA 110.17, QED 0.34
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CCO)CC4)cc3)ncc2c1=O
InChIKey: QHXRDFSJUBZKCP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 554.65, ALogP 3.48, HBA 9, HBD 3, PSA 121.61, QED 0.28
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CC(=O)O)CC4)cc3)ncc2c1=O
InChIKey: DZGGGZSDTNTLQN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by fluorescence polarization competition immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 568.63, ALogP 3.57, HBA 9, HBD 3, PSA 138.68, QED 0.27
Compound (SMILES): O=c1[nH]cnc2c([C@@H](CO)NC(CO)CO)c[nH]c12
InChIKey: ILZZOWHQKQXYCL-MRVPVSSYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 268.27, ALogP -1.77, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CNC(CO)(CO)CO)c[nH]c12
InChIKey: UJESFEKRDYMZED-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 268.27, ALogP -1.94, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CN[C@@H](CO)[C@@H](O)CO)c[nH]c12
InChIKey: CGYSFECPLYEOMH-YUMQZZPRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)c(F)c1)Nc1cc(C2CC2)[nH]n1
InChIKey: ZXSYFAVSCAKWOK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 3.999 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.38, ALogP 4.27, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): CCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1ccccc1
InChIKey: DDOWOBLDZLLJDI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.38, ALogP 3.78, HBA 3, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): CCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1ccc(Cl)cc1
InChIKey: YDRPDRAEFURBJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 342.83, ALogP 4.44, HBA 3, HBD 0, PSA 41.9, QED 0.82
Compound (SMILES): CCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1ccc(F)cc1
InChIKey: YGUOPDGSSBTXSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 326.37, ALogP 3.92, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1ccc(C)cc1
InChIKey: DWLLKHSYTZRUPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 4.09, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1ccc(OC)cc1
InChIKey: QUQLXOURWWEGIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 338.41, ALogP 3.79, HBA 4, HBD 0, PSA 51.13, QED 0.83
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1
InChIKey: PVPYGDJQVLVJGW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 4.17, HBA 5, HBD 1, PSA 60.03, QED 0.52
Compound (SMILES): COc1cccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)c1
InChIKey: MBXBOQPTUMHFIF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 4.17, HBA 5, HBD 1, PSA 60.03, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc3c(c1)OCO3)N(CC(=O)NCc1ccccc1)CC2
InChIKey: QONDXCRQUGCFSH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 3.89, HBA 6, HBD 1, PSA 69.26, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(F)c(F)c1)N(CC(=O)NCc1ccccc1)CC2
InChIKey: QUECDYISVISNQP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.53, ALogP 4.44, HBA 4, HBD 1, PSA 50.8, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(C)(C)C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: HUZVCBYMIXTYBP-OYRHEFFESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 466.65, ALogP 4.39, HBA 4, HBD 2, PSA 47.61, QED 0.66
Compound (SMILES): C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(C#N)c4)CC3)cc2)CCN1
InChIKey: BVWALIIZZWACOM-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 431.58, ALogP 3, HBA 5, HBD 2, PSA 71.4, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=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](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIKey: LVRVABPNVHYXRT-BQWXUCBYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 2699.09
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: FIJWNTPHEHDJQG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by fluorescence polarization competition immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 524.63, ALogP 4.11, HBA 8, HBD 2, PSA 101.38, QED 0.37
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(C)CC4(F)F)cc3)ncc2c1=O
InChIKey: QZCQOYQWDNEOJU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.61, ALogP 4.36, HBA 8, HBD 2, PSA 101.38, QED 0.34
Compound (SMILES): CCN1CCCC(O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5ccc6c(c5)CCC6)c4n3)c2)C1
InChIKey: KPZAOAOHROLHAD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 554.65, ALogP 3.61, HBA 9, HBD 3, PSA 121.61, QED 0.3
Compound (SMILES): CCc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc32)cc1
InChIKey: UUPUBCATMNHIGK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 512.61, ALogP 4.19, HBA 8, HBD 2, PSA 101.38, QED 0.36
Compound (SMILES): CCc1cccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc32)c1
InChIKey: ZRWCAZWEYZHFAN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.61, ALogP 4.19, HBA 8, HBD 2, PSA 101.38, QED 0.36
Compound (SMILES): CCN1CCCC(O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1
InChIKey: MOUZVKTYPISKNR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 555.64, ALogP 3, HBA 10, HBD 3, PSA 134.5, QED 0.29
Compound (SMILES): O=c1[nH]cnc2c(CNCCO)c[nH]c12
InChIKey: QDUZWIFNOWYPLN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 208.22, ALogP -0.67, HBA 4, HBD 4, PSA 93.8, QED 0.5
Compound (SMILES): O=c1[nH]cnc2c(CN(CCO)CCO)c[nH]c12
InChIKey: ZBXQRJZTSZXXLI-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of recombinant human N-terminal His6-tagged PNP using inosine as substrate by xanthine oxidase coupled spectrophotometric method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 252.27, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.53
Compound (SMILES): CN(Cc1c[nH]c2c(=O)[nH]cnc12)CC(CO)CO
InChIKey: AOFDJZQAOKXDRB-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.3, ALogP -0.72, HBA 5, HBD 4, PSA 105.24, QED 0.55
Compound (SMILES): O=c1[nH]cnc2c(CNC[C@H](O)CO)c[nH]c12
InChIKey: IJHZSCKDZFXYFB-ZETCQYMHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 238.25, ALogP -1.31, HBA 5, HBD 5, PSA 114.03, QED 0.44
Compound (SMILES): O=c1[nH]cnc2c(CN[C@H](CO)[C@@H](O)CO)c[nH]c12
InChIKey: CGYSFECPLYEOMH-SFYZADRCSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CN[C@@H](CO)[C@H](O)CO)c[nH]c12
InChIKey: CGYSFECPLYEOMH-JGVFFNPUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1
InChIKey: SLVAPEZTBDBAPI-GDLZYMKVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.65, ALogP 5.12, HBA 8, HBD 1, PSA 102.5, QED 0.43
Compound (SMILES): Cc1cc(CC(=O)Nc2cc(C3CC3)[nH]n2)ccc1-c1ccccc1
InChIKey: WRSFTFVJTOOSMY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 8.995 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.42, ALogP 4.44, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): O=C(Cc1ccc(Cc2cccs2)cc1)Nc1cc(C2CC2)[nH]n1
InChIKey: UDRMFMIAECLEDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.45, ALogP 4.12, HBA 3, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(Cl)c(Cl)c1)N(CC(=O)NCc1ccccc1)CC2
InChIKey: FIPKTJXYARUTNO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.44, ALogP 5.47, HBA 4, HBD 1, PSA 50.8, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(C)c(C)c1)N(CC(=O)NCc1ccccc1)CC2
InChIKey: CICZEQONYJJENP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 1161 nM (pChEMBL 5.929999828338623)
Descriptors: MW 458.6, ALogP 4.78, HBA 4, HBD 1, PSA 50.8, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(Oc3ncccn3)c(OC)c1)N(CC(=O)NCc1ccccc1)CC2
InChIKey: RRBYCHHICVPEJB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 554.65, ALogP 4.75, HBA 8, HBD 1, PSA 95.04, QED 0.28
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)cc1OC
InChIKey: XLAYTQSXXHBEQX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 1814 nM (pChEMBL 5.739999771118164)
Descriptors: MW 596.68, ALogP 5.97, HBA 8, HBD 1, PSA 87.72, QED 0.24
Compound (SMILES): CCCCNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1
InChIKey: IHCFTGHARRXKNR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 1811 nM (pChEMBL 5.739999771118164)
Descriptors: MW 532.68, ALogP 5.52, HBA 6, HBD 1, PSA 69.26, QED 0.31
Compound (SMILES): COCCNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1Cc1ccc2ccccc2c1
InChIKey: YHEFEVGAPWSNHS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 524.66, ALogP 5.5, HBA 5, HBD 1, PSA 60.03, QED 0.28
Compound (SMILES): COc1ccc2nc(-c3ccc(F)cc3)sc2c1
InChIKey: FFMONRZWRJLZNE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 259.31, ALogP 4.11, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Oc1ccc2nc(-c3ccc(F)cc3)sc2c1
InChIKey: AMGGIBWEIGCKRZ-UHFFFAOYSA-N
Target: Sulfotransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P50225
Assay: Inhibition of SULT1A1 (unknown origin) expressed in baculovirus infected Sf9 cells incubated for 15 mins using para-nitrophenol as substrate by TLC analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 245.28, ALogP 3.81, HBA 3, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): CONC(=O)c1cn(C2CCC(C)(C)CC2)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: BLPRVVANGCJDCH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 518.66, ALogP 4.78, HBA 8, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: HMRDXCZNJVAJQN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 490.61, ALogP 4.14, HBA 8, HBD 2, PSA 101.38, QED 0.5
Compound (SMILES): CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(CCN4CCCC4)cc3)ncc2c1=O
InChIKey: LYINTIKJROJCGF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 490.61, ALogP 3.97, HBA 8, HBD 2, PSA 101.38, QED 0.46
Compound (SMILES): O=c1[nH]cnc2c(CNCC(CO)CO)c[nH]c12
InChIKey: AZMNDLXJAAHUEZ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 252.27, ALogP -1.06, HBA 5, HBD 5, PSA 114.03, QED 0.45
Compound (SMILES): O=c1[nH]cnc2c(CNCCCCO)c[nH]c12
InChIKey: MSCWSDJZNTUVBG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 236.28, ALogP 0.11, HBA 4, HBD 4, PSA 93.8, QED 0.54
Compound (SMILES): O=c1[nH]cnc2c(CNC[C@H](O)[C@H](O)CO)c[nH]c12
InChIKey: NSEGFCCGYNYXFR-JGVFFNPUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36