lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@H](C1CC1)n1cc(Cl)nc(Nc2c(C)nc(OC)nc2OC)c1=O
InChIKey: XVLGHPRDJHXPCK-LLVKDONJSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.85, ALogP 2.35, HBA 9, HBD 1, PSA 100.39, QED 0.73
Compound (SMILES): CCCCC/C=C\C=C\CCCCCCCCC(=O)O
InChIKey: GKJZMAHZJGSBKD-NMMTYZSQSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human SKBR3 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 280.45, ALogP 5.88, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): CC(C)(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1
InChIKey: YNMAPZJEQOESIO-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 3768 nM (pChEMBL 5.420000076293945)
Descriptors: MW 393.49, ALogP 2.52, HBA 6, HBD 3, PSA 92.07, QED 0.49
Compound (SMILES): Cc1cc(C)n(C(C)C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: YPOOSHWMFUBQBB-YSYXNDDBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.52, ALogP 2.96, HBA 6, HBD 3, PSA 92.07, QED 0.47
Compound (SMILES): CC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1csc(N)n1
InChIKey: LZAQXTZRXQHMOK-PKDNWHCCSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 411.53, ALogP 2.73, HBA 7, HBD 4, PSA 113.16, QED 0.4
Compound (SMILES): CNc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: GQMWHWAKKXESKL-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 411.53, ALogP 2.63, HBA 7, HBD 4, PSA 99.17, QED 0.38
Compound (SMILES): Cc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c(C)s1
InChIKey: IZXXELCHQWNDKX-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 410.54, ALogP 3.2, HBA 6, HBD 3, PSA 87.14, QED 0.47
Compound (SMILES): O=c1c(-c2ccc(O)c(O)c2)coc2ccccc12
InChIKey: JGEXBQSHBMXCHX-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CC(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: TYKPBPZKWOTNSY-YYWHXJBOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 307.44, ALogP 5.44, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: OVYQIBQKUAZNQK-YYWHXJBOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.46, ALogP 5.62, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: DFSNLFKINFSIFO-WBAXXEDZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 333.35, ALogP 5.34, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): FS(F)(F)(F)(F)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: IFVADDDJZMRYHR-WBAXXEDZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 391.4, ALogP 6.98, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): Clc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: CXOFUBJHHGOFDV-WBAXXEDZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 299.8, ALogP 4.97, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCP(=O)(O)O)cc1
InChIKey: CKQNWRXINGQZFU-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.46, ALogP 4.25, HBA 3, HBD 3, PSA 92.78, QED 0.36
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCC(=O)O)cc1
InChIKey: DGAGMTJLEUOLJC-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.49, ALogP 4.55, HBA 3, HBD 2, PSA 72.55, QED 0.52
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)C(=O)O)cc1
InChIKey: HBEUHDJEXSWDPB-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 307.43, ALogP 3.77, HBA 3, HBD 2, PSA 72.55, QED 0.61
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CC(=O)O)cc1
InChIKey: VBYQVUKISPYLQE-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 321.46, ALogP 4.16, HBA 3, HBD 2, PSA 72.55, QED 0.57
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCc2nnn[nH]2)cc1
InChIKey: JOAQPIKVUDKYHT-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 359.52, ALogP 3.83, HBA 5, HBD 2, PSA 89.71, QED 0.53
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C1/Nc2ccccc2C1=O
InChIKey: GTQDKQRZKDDFGV-YPKPFQOOSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 388.16, ALogP 3.26, HBA 3, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: VQWSMYKOVFPRKG-JHQIBEBNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.28, ALogP 3.55, HBA 5, HBD 3, PSA 82.95, QED 0.41
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: RJIBTAMXAXHIAN-WAVHTBQISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by HTRF assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.27, ALogP 2.79, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): CCCC(=O)Nc1n[nH]c2c(Cl)c(Cl)c(-c3ccccc3)cc12
InChIKey: SLONILUOQINQQN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.23, ALogP 5.28, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): N#C[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1
InChIKey: AECPKRTWJIYTIZ-LBPRGKRZSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 289.34, ALogP 1.07, HBA 4, HBD 4, PSA 124.02, QED 0.34
Compound (SMILES): N#C[C@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1
InChIKey: ZWAYJLQYDULZLY-INIZCTEOSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 2.63, HBA 4, HBD 2, PSA 88.14, QED 0.83
Compound (SMILES): N#C[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)OCc1ccccc1
InChIKey: LITMQKSVCWTOSP-INIZCTEOSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 2.35, HBA 4, HBD 4, PSA 124.02, QED 0.48
Compound (SMILES): N#CCN(C(=O)OCc1ccccc1)C1CCNCC1
InChIKey: VSRJPANZVLBBIX-UHFFFAOYSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.9, HBA 4, HBD 1, PSA 65.36, QED 0.85
Compound (SMILES): CCN(C(=O)N1CC(Oc2cc(F)cc(F)c2C)C1)c1ccc(OC)nc1
InChIKey: NGAQBIGDIQHREL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 377.39, ALogP 3.39, HBA 4, HBD 0, PSA 54.9, QED 0.8
Compound (SMILES): CCN(C(=O)N1CC(Oc2cccc(F)c2C)C1)c1ccc(OC)nc1
InChIKey: OXVKAENYXSMWHO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 359.4, ALogP 3.25, HBA 4, HBD 0, PSA 54.9, QED 0.82
Compound (SMILES): CCN(C(=O)N1CC(Oc2ccc(F)cc2Cl)C1)c1ccc(OC)nc1
InChIKey: JQHCWNRZNGIAAO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay
Measurement: Ki = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 379.82, ALogP 3.59, HBA 4, HBD 0, PSA 54.9, QED 0.8
Compound (SMILES): CCN(C(=O)N1CC(Oc2ccc(F)cc2C)C1)c1ccc(OC)nc1
InChIKey: MSTHIFOZMXBBLC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 359.4, ALogP 3.25, HBA 4, HBD 0, PSA 54.9, QED 0.82
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3cc(F)cc(F)c3C)C2)cn1
InChIKey: KZBKKNGFZWHZPZ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 387.39, ALogP 2.83, HBA 7, HBD 0, PSA 65.3, QED 0.67
Compound (SMILES): COCC(COC)NC1NC(C)=Nc2c(-c3ccc(Cl)cc3Cl)c(C)nn21
InChIKey: ZKZULFXLHWYLCP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 412.32, ALogP 3.53, HBA 7, HBD 2, PSA 72.7, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: QEEJLLNYQOBRRM-KSHGRFHLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 4670.38
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1ccccc1
InChIKey: LMXDOEYEXPQYLB-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 437.54, ALogP 4.87, HBA 4, HBD 3, PSA 74.25, QED 0.33
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(-c2ccccc2)c1
InChIKey: QKXMYDRWGDQTAG-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 437.54, ALogP 4.87, HBA 4, HBD 3, PSA 74.25, QED 0.33
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: AVKRZFFIGQFMTG-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 437.54, ALogP 4.87, HBA 4, HBD 3, PSA 74.25, QED 0.33
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1N1CCCC1
InChIKey: OAFWFJPMALLJIG-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 430.55, ALogP 3.8, HBA 5, HBD 3, PSA 77.49, QED 0.45
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(-c1ccco1)n2C1CCCCC1
InChIKey: XSBJJPNRCHZCEH-VWLOTQADSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 551.67, ALogP 7.16, HBA 7, HBD 3, PSA 108.97, QED 0.2
Compound (SMILES): N#Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: QTHUJUTZPFTCCI-SNRMKQJTSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 4.19, HBA 3, HBD 1, PSA 45.05, QED 0.86
Compound (SMILES): N#CCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: UBDQQNMVIAGRIP-VDGAXYAQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.39, ALogP 4.39, HBA 3, HBD 1, PSA 45.05, QED 0.89
Compound (SMILES): FC(F)(F)Oc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: HYROERCMJOQQRV-WBAXXEDZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 349.35, ALogP 5.22, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): O=C(O)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: JCHGRXBHPHWYRQ-WBAXXEDZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 4.02, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CN(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: VXLNQNLWDHJAKM-VDGAXYAQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 308.43, ALogP 4.39, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1ccc(N)cc1)C(=O)O
InChIKey: RMKAQDLTOCVNHK-ZDUSSCGKSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in pig aortic endothelial cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 454.53, ALogP 0.58, HBA 7, HBD 7, PSA 200.49, QED 0.12
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCN2CC(=O)NS2(=O)=O)cc1
InChIKey: KBFWNTPZEXXBFF-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 425.6, ALogP 2.75, HBA 5, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): CCCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O
InChIKey: SWCYSOAYGXXNLX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.26, ALogP 1.69, HBA 6, HBD 0, PSA 80.68, QED 0.86
Compound (SMILES): CCCn1c(=O)c(C#N)nn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: JZGOCAVIIPLZNA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.26, ALogP 1.69, HBA 6, HBD 0, PSA 80.68, QED 0.86
Compound (SMILES): CCCn1c(=O)c(C#N)nn(-c2ccccc2)c1=O
InChIKey: ZZEVSYSJZQTGSP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.26, ALogP 0.68, HBA 6, HBD 0, PSA 80.68, QED 0.81
Compound (SMILES): Cc1cc(N2CCNCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: UIUYQDFIVJOTTH-OAQYLSRUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 478.98, ALogP 3.44, HBA 6, HBD 5, PSA 109.07, QED 0.29
Compound (SMILES): Cc1cc(N2CCN(C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ABLYXLXBJMBVQN-JOCHJYFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.01, ALogP 3.78, HBA 6, HBD 4, PSA 100.28, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: YDTDDDOJDBGGTI-NVVUQHMZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 291.31, ALogP 2.96, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: RXPMSFZJRGGURF-LRVGUVOASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 305.34, ALogP 3.27, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): Cc1cc(Cl)cc2c1NC(=O)/C2=C1\Nc2ccccc2\C1=N/O
InChIKey: OVLIPPSTFCMHMB-DTYMOMKHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP 3.62, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)[O-])cc2/C1=C1/Nc2ccccc2/C1=N\O.[Na+]
InChIKey: ANWQJHHTMHCPSN-KLYRVZEPSA-M
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 357.35, ALogP 1.9, HBA 6, HBD 4, PSA 128.09, QED 0.27
Compound (SMILES): CC1=CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: FLMDVQMCMIGPEK-IPTPSVHJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 404.59, ALogP 7.16, HBA 2, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): Cc1c(O)c(O)cc2c1CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
InChIKey: WZAUFGYINZYCKH-JJWQIEBTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 452.64, ALogP 6.64, HBA 3, HBD 3, PSA 77.76, QED 0.33
Compound (SMILES): CCCCc1cnc(C(CC)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: BIFZJMFGTPUNRY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 2722 nM (pChEMBL 5.570000171661377)
Descriptors: MW 376.5, ALogP 5.85, HBA 2, HBD 2, PSA 65.98, QED 0.49
Compound (SMILES): CCCCc1cnc(C(C)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: BPBYYDCGWLCZRK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 362.47, ALogP 5.46, HBA 2, HBD 2, PSA 65.98, QED 0.56
Compound (SMILES): N#CCN(CCCCO)C(=O)OCc1ccccc1
InChIKey: UADVSVIAJUVIFL-UHFFFAOYSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.31, ALogP 1.92, HBA 4, HBD 1, PSA 73.56, QED 0.6
Compound (SMILES): N#CCN(CCCCN1CCCC1)C(=O)OCc1ccccc1
InChIKey: OYWRMBMPMZEGKP-UHFFFAOYSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.42, ALogP 3.02, HBA 4, HBD 0, PSA 56.57, QED 0.55
Compound (SMILES): N#CCN(CCCCn1ccnc1)C(=O)OCc1ccccc1
InChIKey: GLQCSJIEBLIDIC-UHFFFAOYSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 2.83, HBA 5, HBD 0, PSA 71.15, QED 0.55
Compound (SMILES): N#CCN(CCCCN1CCCCC1)C(=O)OCc1ccccc1
InChIKey: RICZASBPUMGABP-UHFFFAOYSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.44, ALogP 3.41, HBA 4, HBD 0, PSA 56.57, QED 0.54
Compound (SMILES): N#CCN(CCCCN1CCN(c2ccc(F)cc2)CC1)C(=O)OCc1ccccc1
InChIKey: UQOCJNOTNWYZQR-UHFFFAOYSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.52, ALogP 3.89, HBA 5, HBD 0, PSA 59.81, QED 0.45
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCC32CCCC2)C1
InChIKey: KTIHAAVUVHUODX-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 301.44, ALogP 2, HBA 5, HBD 2, PSA 67.07, QED 0.87
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3cccc(F)c3C)C2)cn1
InChIKey: JUFRUJUEPUECPC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 369.4, ALogP 2.69, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-n1nccn1
InChIKey: JANYIILYPVTKHH-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 428.5, ALogP 2.78, HBA 7, HBD 3, PSA 104.96, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1ncc[nH]1
InChIKey: RADHVVDWDLYMPY-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.51, ALogP 3.59, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1nc2ccccc2s1
InChIKey: KYJMGBRNBMEYEY-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 494.62, ALogP 5.48, HBA 6, HBD 3, PSA 87.14, QED 0.24
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1C1CCCCC1
InChIKey: SKDPANZPMURFFE-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 443.59, ALogP 5.25, HBA 4, HBD 3, PSA 74.25, QED 0.4
Compound (SMILES): OCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: VCYDJZNSGMTMMC-VDGAXYAQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.86, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc2c(c1)N[C@@H](c1ccccc1)[C@@H]1CCCO[C@H]21
InChIKey: FWWOLULDJFWVRX-SESVDKBCSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.46, ALogP 5.62, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Fc1cc(C(F)(F)F)cc2c1N[C@@H](c1ccccc1)[C@@H]1CCCO[C@H]21
InChIKey: TVVSAVABKGRZOD-OWQGQXMQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.34, ALogP 5.48, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Fc1c(Cl)ccc2c1N[C@@H](c1ccccc1)[C@@H]1CCCO[C@H]21
InChIKey: ROBSUGKRHMHLGX-IWEFOYFVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 317.79, ALogP 5.11, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Cc1cc2c(cc1C)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: VTPKJNUESARTJM-VDGAXYAQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.41, ALogP 4.94, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): COc1ccc(N2C(=O)CCC2=O)cc1
InChIKey: MHZVVJBHJQRDQI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 205.21, ALogP 1.35, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(N)c1)C(=O)O
InChIKey: RAZZEZZYCVSMLQ-ZDUSSCGKSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in pig aortic endothelial cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.53, ALogP 0.58, HBA 7, HBD 7, PSA 200.49, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1ccccc1N)C(=O)O
InChIKey: YRDXVLQHXGUFAO-LBPRGKRZSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in pig aortic endothelial cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 454.53, ALogP 0.58, HBA 7, HBD 7, PSA 200.49, QED 0.12
Compound (SMILES): CCCn1c(=O)c(C#N)nn(-c2cccc(C)c2)c1=O
InChIKey: UEIIYYDRMJZPLI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 270.29, ALogP 0.98, HBA 6, HBD 0, PSA 80.68, QED 0.83
Compound (SMILES): CCCn1c(=O)c(C#N)nn(-c2cccc(C(C)C)c2)c1=O
InChIKey: QKDACBKIFDQPPU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 298.35, ALogP 1.8, HBA 6, HBD 0, PSA 80.68, QED 0.86
Compound (SMILES): CCCn1c(=O)c(C#N)nn(-c2cccc(C(C)(C)C)c2)c1=O
InChIKey: IDPRSKHYOPZOHX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.37, ALogP 1.97, HBA 6, HBD 0, PSA 80.68, QED 0.87
Compound (SMILES): CCCn1c(=O)c(C#N)nn(-c2cccc(-c3ccccc3)c2)c1=O
InChIKey: KXWBYNBRTXJLMG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 2.34, HBA 6, HBD 0, PSA 80.68, QED 0.73
Compound (SMILES): CCCn1c(=O)c(C#N)nn(-c2cccc(OC)c2)c1=O
InChIKey: KLGKOHNIOTVZBV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.29, ALogP 0.68, HBA 7, HBD 0, PSA 89.91, QED 0.82
Compound (SMILES): CCCn1c(=O)c(C#N)nn(-c2cccc(CO)c2)c1=O
InChIKey: GVMXNLJKYRBCIC-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.29, ALogP 0.17, HBA 7, HBD 1, PSA 100.91, QED 0.86
Compound (SMILES): Cc1cc(N2CCN(CCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZAKBVBOEYCRZJE-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF-1R tyrosine kinase expressed in baculovirus system assessed as [33gamma]ATP phosphorylation of poly(Glu/Tyr) substrate after 45 mins by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 525.03, ALogP 4.12, HBA 6, HBD 4, PSA 100.28, QED 0.28
Compound (SMILES): Cc1cc(N2CC[C@@H](N)C2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: NPKNHWRWDNDLPC-DYESRHJHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF-1R tyrosine kinase expressed in baculovirus system assessed as [33gamma]ATP phosphorylation of poly(Glu/Tyr) substrate after 45 mins by scintillation counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 478.98, ALogP 3.56, HBA 6, HBD 5, PSA 123.06, QED 0.29
Compound (SMILES): Cc1cc(N2CC[C@H](N)C2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: NPKNHWRWDNDLPC-LAUBAEHRSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF-1R tyrosine kinase expressed in baculovirus system assessed as [33gamma]ATP phosphorylation of poly(Glu/Tyr) substrate after 45 mins by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 478.98, ALogP 3.56, HBA 6, HBD 5, PSA 123.06, QED 0.29
Compound (SMILES): Cc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: XWAXDNIZFDHSSU-RUZDIDTESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF-1R tyrosine kinase expressed in baculovirus system assessed as [33gamma]ATP phosphorylation of poly(Glu/Tyr) substrate after 45 mins by scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 593.13, ALogP 5.52, HBA 7, HBD 5, PSA 135.37, QED 0.19
Compound (SMILES): Cc1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: LWTKJTIPCMXHIH-GBXCKJPGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF-1R tyrosine kinase expressed in baculovirus system assessed as [33gamma]ATP phosphorylation of poly(Glu/Tyr) substrate after 45 mins by scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 579.1, ALogP 5.13, HBA 7, HBD 5, PSA 135.37, QED 0.21
Compound (SMILES): NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
InChIKey: ULDXWLCXEDXJGE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.48, ALogP 4.24, HBA 5, HBD 2, PSA 89.07, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)cn1
InChIKey: AFMXVBAHMGWYAZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 507.64, ALogP 4.9, HBA 7, HBD 2, PSA 86.28, QED 0.37
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/N4CNc5c(NC6CC6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIKey: BNIPBKFCGMYCDD-BQYQJAHWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Abl
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 560.58, ALogP 5.98, HBA 8, HBD 3, PSA 100, QED 0.26
Compound (SMILES): CCCCc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: LAOYLZSSVAMYMV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 2707 nM (pChEMBL 5.570000171661377)
Descriptors: MW 348.45, ALogP 4.9, HBA 2, HBD 2, PSA 65.98, QED 0.61
Compound (SMILES): COc1cccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)c1
InChIKey: CJMJASMABLTYJJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 4124 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.49, ALogP 5.16, HBA 3, HBD 2, PSA 75.21, QED 0.42
Compound (SMILES): COc1ccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)cc1
InChIKey: CXKIPYCVARNYCW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 412.49, ALogP 5.16, HBA 3, HBD 2, PSA 75.21, QED 0.42
Compound (SMILES): N#Cc1ccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)cc1
InChIKey: WAHWONDMCIYHBM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 5887 nM (pChEMBL 5.230000019073486)
Descriptors: MW 407.47, ALogP 5.02, HBA 3, HBD 2, PSA 89.77, QED 0.45
Compound (SMILES): N#CCN(CCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OCc1ccccc1
InChIKey: KBDYJFNXFJPZLV-UHFFFAOYSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.64, ALogP 5.61, HBA 5, HBD 0, PSA 59.81, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: SOODJEVVNUVSDK-INIZCTEOSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 425.51, ALogP 3.04, HBA 6, HBD 4, PSA 130.19, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1ccccn1
InChIKey: OVXXVPKMQFKNHO-INIZCTEOSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 369.43, ALogP 1.82, HBA 5, HBD 4, PSA 130.19, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nccs1
InChIKey: ULRSTQYXIYZVRL-ZDUSSCGKSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.45, ALogP 1.88, HBA 6, HBD 4, PSA 130.19, QED 0.23
Compound (SMILES): CNC1CN(c2nc(N)nc3c2CCCC32CCCC2)C1
InChIKey: FNLKLDDVROBECF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 287.41, ALogP 1.61, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): Nc1nc(N2CC[C@@H](N)C2)c2c(n1)C1(CCCC1)CCC2
InChIKey: VYKIJFGQXTUGSK-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 287.41, ALogP 1.74, HBA 5, HBD 2, PSA 81.06, QED 0.82
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2F)CC1
InChIKey: NXJUHCGSLXWNDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 429.97, ALogP 5.23, HBA 2, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C(C1CCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: NSTSWSVXSSYQCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 2116 nM (pChEMBL 5.670000076293945)
Descriptors: MW 403.35, ALogP 5.03, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(C1CCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: YJWNGKRHJQYLRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 4885 nM (pChEMBL 5.309999942779541)
Descriptors: MW 417.38, ALogP 5.42, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): O=C(C1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: ZUPVKGBBKNFLPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 2928 nM (pChEMBL 5.53000020980835)
Descriptors: MW 431.41, ALogP 5.81, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): COc1ccccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: WQOILTGKQWQNPZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.29, ALogP 1.04, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: VNMYCPDLSFADGH-GAKCOCLISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D after 20 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 814.02, ALogP 4.73, HBA 8, HBD 5, PSA 183.24, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: SQCCLROLILAOBD-MLLWAOEYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D after 20 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 850, ALogP 5.01, HBA 8, HBD 5, PSA 183.24, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: YSJJYNYCVZLWDI-UEYNGWECSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D after 20 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 835.97, ALogP 4.87, HBA 8, HBD 5, PSA 183.24, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](C)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: YSJJYNYCVZLWDI-DEMBXUMDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D after 20 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 835.97, ALogP 4.87, HBA 8, HBD 5, PSA 183.24, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](COCc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: FWIQAIRGJDJIAV-JLYHLUBJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D after 20 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 822.03, ALogP 4.6, HBA 9, HBD 6, PSA 184.19, QED 0.1
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@@H](COCc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)cc(N(C)S(C)(=O)=O)c1
InChIKey: GVKYDQWBJNYKLF-RFJJDEQASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D after 20 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 759.87, ALogP 2.88, HBA 8, HBD 5, PSA 183.24, QED 0.13
Compound (SMILES): C[C@H](C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC1CC1
InChIKey: RXOLOZUDTSFNAU-RSOAUGTRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D after 20 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 700.81, ALogP 3.83, HBA 7, HBD 4, PSA 154.14, QED 0.18