lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(F)c(F)c1
InChIKey: VZQYRRVZSLWCAA-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.33, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(F)cc1F
InChIKey: FWMYEIUDYSGXQO-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.33, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)C(C)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: KLRXCMWYNMERGV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.52, ALogP 4.34, HBA 2, HBD 1, PSA 53.17, QED 0.73
Compound (SMILES): Cc1cc(C)c(C(=O)NC(C)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: GBFTWGNBEZZPLG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 320.44, ALogP 4.45, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: YBHGINAFCNSEOM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 396.71, ALogP 5.88, HBA 1, HBD 3, PSA 56.92, QED 0.51
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)cc(F)c1F
InChIKey: KRTKJOMGTJIRJK-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): C[C@@H](O)[C@@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12
InChIKey: ODRDLOQNIXEHKT-GMSGAONNSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.48, ALogP 2.39, HBA 9, HBD 4, PSA 117.18, QED 0.34
Compound (SMILES): Cc1cc(C)c(CNC(C)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: YQKYUXFZTCYQRN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 306.45, ALogP 4.81, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)CCS)cc1
InChIKey: IEFFRLNSCQIVBY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 299.42, ALogP 1.64, HBA 4, HBD 1, PSA 46.61, QED 0.64
Compound (SMILES): CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12
InChIKey: OPZDQVDVMCTOPA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.48, ALogP 2.39, HBA 9, HBD 4, PSA 117.18, QED 0.34
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCc2c[nH]c3ccccc23)c(C)c1
InChIKey: YCBIVZFUZONPAN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 342.46, ALogP 3.61, HBA 2, HBD 2, PSA 61.96, QED 0.74
Compound (SMILES): Nc1nc2nc(SCc3cccc(F)c3F)nc(NC(CO)CO)c2s1
InChIKey: RUSLPWLSUCXCHB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 399.45, ALogP 2, HBA 9, HBD 4, PSA 117.18, QED 0.35
Compound (SMILES): CCC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: ZRSYVTWEOKQGPM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 431.77, ALogP 5.43, HBA 2, HBD 2, PSA 61.96, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4c(F)c(F)c(F)c(F)c4C3=O)CC2)CC1
InChIKey: GFECFRLDYQFMGJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125]HEAT from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 519.54, ALogP 4.76, HBA 5, HBD 0, PSA 53.09, QED 0.25
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(CO)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: UNWNHLSZKFPNGB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 372.49, ALogP 2.98, HBA 3, HBD 3, PSA 82.19, QED 0.62
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12
InChIKey: BDGUZDOTNGSANE-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.45, ALogP 3.03, HBA 8, HBD 3, PSA 96.95, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)CC2)CC1
InChIKey: ZQQZHUBFRBFZEF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125]HEAT from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 516.47, ALogP 5.51, HBA 5, HBD 0, PSA 53.09, QED 0.49
Compound (SMILES): C[C@@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12
InChIKey: BDGUZDOTNGSANE-ZETCQYMHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.45, ALogP 3.03, HBA 8, HBD 3, PSA 96.95, QED 0.44
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JRZUDKJSYNBNFM-LJQANCHMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 400.5, ALogP 3.16, HBA 4, HBD 2, PSA 88.26, QED 0.62
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4cccc(F)c4C3=O)CC2)CC1
InChIKey: DXHONOPMEUDNFH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125]HEAT from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 465.57, ALogP 4.34, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1c(F)ccc(F)c1F
InChIKey: QYCBJMPVGAGUAX-MRVPVSSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JRZUDKJSYNBNFM-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 400.5, ALogP 3.16, HBA 4, HBD 2, PSA 88.26, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1c(F)cc(F)cc1F
InChIKey: OQHRDSUVLLYQSD-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.79
Compound (SMILES): Nc1nc2nc(SCc3cccc(F)c3F)nc(N3CCCC3CO)c2s1
InChIKey: MCLIYLANXPCEGX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 409.49, ALogP 3.2, HBA 8, HBD 2, PSA 88.16, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](C)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: VPBRSFFMKTUJNN-MRXNPFEDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 356.49, ALogP 4, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: VPBRSFFMKTUJNN-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human PR
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.49, ALogP 4, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4ccc5ccccc5c4C3=O)CC2)CC1
InChIKey: DJGBDGBJUAFKHX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125]HEAT from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 497.64, ALogP 5.36, HBA 5, HBD 0, PSA 53.09, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(C)Cc2cc3ccccc3[nH]2)c(C)c1
InChIKey: QWBRITHMFPFPNY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 356.49, ALogP 4, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NC3CC3)sc12
InChIKey: HPEZMJRVQAFZQC-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.51, ALogP 4.02, HBA 8, HBD 3, PSA 82.96, QED 0.37
Compound (SMILES): CC(Cc1cn(C)c2ccccc12)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: VHXBLNZGDORDLV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 431.77, ALogP 5.05, HBA 3, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4ccc5ccc(F)cc5c4C3=O)CC2)CC1
InChIKey: QPJSKVVDVIYOKV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125]HEAT from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 515.63, ALogP 5.5, HBA 5, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: LVHFECUUSOEQCU-ZCFIWIBFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 1018 nM (pChEMBL 5.989999771118164)
Descriptors: MW 443.3, ALogP 2.29, HBA 5, HBD 1, PSA 77.04, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(C)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: KLRIXSJSSBRQBS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 431.77, ALogP 5.35, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NC3CC3)sc12
InChIKey: PAUMNFOGCBXNRU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.51, ALogP 3, HBA 9, HBD 4, PSA 103.19, QED 0.3
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(C)Cc2c[nH]c3cc(C)ccc23)c(C)c1
InChIKey: HIXBYVRFKUTGAN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 370.52, ALogP 4.31, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccccc1C(F)(F)F
InChIKey: QBTVSNGUNLMZRT-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 421.34, ALogP 2.62, HBA 5, HBD 1, PSA 77.04, QED 0.77
Compound (SMILES): CC(C)Nc1nc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2s1
InChIKey: PVBCUDZVTSPYDM-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 425.53, ALogP 4.27, HBA 8, HBD 3, PSA 82.96, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(C)Cc2c[nH]c3c(C)cccc23)c(C)c1
InChIKey: WARGUMLXSXFEQS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 370.52, ALogP 4.31, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cccc(C(F)(F)F)c1
InChIKey: WIBXQLBDNOZKNR-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 421.34, ALogP 2.62, HBA 5, HBD 1, PSA 77.04, QED 0.77
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4cccnc4C3=O)CC2)CC1
InChIKey: BXZWRAYRDLNDSN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125]HEAT from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.57, ALogP 3.6, HBA 6, HBD 0, PSA 65.98, QED 0.65
Compound (SMILES): CC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NC(C)C)sc12
InChIKey: LDWGDDQOIJFESM-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.56, ALogP 4.66, HBA 8, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(C)Cc2c[nH]c3ccc(F)cc23)c(C)c1
InChIKey: KMZYEWRESUBAFB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 374.48, ALogP 4.14, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4ccncc4C3=O)CC2)CC1
InChIKey: TVYZZMXYQYLCHO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125]HEAT from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 448.57, ALogP 3.6, HBA 6, HBD 0, PSA 65.98, QED 0.65
Compound (SMILES): CNc1nc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2s1
InChIKey: YKXOPCFSUSUQIV-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.48, ALogP 3.49, HBA 8, HBD 3, PSA 82.96, QED 0.42
Compound (SMILES): CCN(CC)c1nc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2s1
InChIKey: LHFIGZSTHRIIFI-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.56, ALogP 4.3, HBA 8, HBD 2, PSA 74.17, QED 0.38
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(C(F)(F)F)cc1
InChIKey: PBIJFKVXMQJXSJ-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 421.34, ALogP 2.62, HBA 5, HBD 1, PSA 77.04, QED 0.77
Compound (SMILES): CCN(CC)c1nc2nc(SCc3cccc(F)c3F)nc(NC(CO)CO)c2s1
InChIKey: NLPPWXUFBJZKEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.56, ALogP 3.27, HBA 9, HBD 3, PSA 94.4, QED 0.32
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccccc1Cl
InChIKey: XJNOHIGKPORZRU-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 387.79, ALogP 2.25, HBA 5, HBD 1, PSA 77.04, QED 0.87
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cccc(Cl)c1
InChIKey: IVHPZSYBTWSSMG-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 387.79, ALogP 2.25, HBA 5, HBD 1, PSA 77.04, QED 0.87
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(Cl)cc1
InChIKey: GYQQPDHZRXBWHP-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 387.79, ALogP 2.25, HBA 5, HBD 1, PSA 77.04, QED 0.87
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(C)Cc2c[nH]c3cc(F)ccc23)c(C)c1
InChIKey: YRWDQTHLIAPQKR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.48, ALogP 4.14, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(Cl)c(Cl)c1
InChIKey: YVQCAZDKJHLTEO-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.24, ALogP 2.91, HBA 5, HBD 1, PSA 77.04, QED 0.82
Compound (SMILES): COc1ccc2[nH]cc(CC(C)NS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)c2c1
InChIKey: KTXMAJWIFJSDGJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 447.77, ALogP 5.05, HBA 3, HBD 2, PSA 71.19, QED 0.56
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(Cl)cc1Cl
InChIKey: DHJHUJLYMKNWHR-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.24, ALogP 2.91, HBA 5, HBD 1, PSA 77.04, QED 0.82
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(Cl)ccc1Cl
InChIKey: BGFWTILMBIUOLD-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 422.24, ALogP 2.91, HBA 5, HBD 1, PSA 77.04, QED 0.82
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(Cl)cc1F
InChIKey: DBLIIRKVGZJREP-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.77, ALogP 2.53, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2ccccc2F)nc2nc(N)sc12
InChIKey: FFSHAZBWGKKFBM-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 365.46, ALogP 2.89, HBA 8, HBD 3, PSA 96.95, QED 0.46
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1Cl
InChIKey: UAQRDYHQSMSOAX-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 423.77, ALogP 2.53, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2)nc2nc(N)sc12
InChIKey: CMRKRKKBFXYTCR-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.46, ALogP 2.89, HBA 8, HBD 3, PSA 96.95, QED 0.46
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2ccccc2Cl)nc2nc(N)sc12
InChIKey: OGMXRJZEOMMPFL-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 381.91, ALogP 3.41, HBA 8, HBD 3, PSA 96.95, QED 0.44
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2)nc2nc(N)sc12
InChIKey: DOHXZWATHUYWIY-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 381.91, ALogP 3.41, HBA 8, HBD 3, PSA 96.95, QED 0.44
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc2nc(N)sc12
InChIKey: FQIAAOXQRBGGTL-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.9, ALogP 3.55, HBA 8, HBD 3, PSA 96.95, QED 0.43
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2Cl)nc2nc(N)sc12
InChIKey: UWCWEMUTPGPILL-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.36, ALogP 4.06, HBA 8, HBD 3, PSA 96.95, QED 0.41
Compound (SMILES): CC(C)(CO)Nc1nc(SCc2ccco2)nc2nc(N)sc12
InChIKey: FADJUQJQYNAWDQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.46, ALogP 2.74, HBA 9, HBD 3, PSA 110.09, QED 0.46
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2ccco2)nc2nc(N)sc12
InChIKey: JOFFESJQUJHGCW-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 337.43, ALogP 2.35, HBA 9, HBD 3, PSA 110.09, QED 0.46
Compound (SMILES): Cc1nc(CSc2nc(NC(C)(C)CO)c3sc(N)nc3n2)cs1
InChIKey: BJIJCFPWEFGUKA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.54, ALogP 2.91, HBA 10, HBD 3, PSA 109.84, QED 0.44
Compound (SMILES): Cc1nc(CSc2nc(N[C@H](C)CO)c3sc(N)nc3n2)cs1
InChIKey: NJGJIFFXQVCHPF-ZCFIWIBFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.51, ALogP 2.52, HBA 10, HBD 3, PSA 109.84, QED 0.45
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2-c2ccc(F)cc2)C1)Cc1cc(F)ccc1F
InChIKey: PUTRGMSPWZNXAA-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 415.42, ALogP 2.66, HBA 5, HBD 1, PSA 77.04, QED 0.7
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)C[C@H](C)S)cc1
InChIKey: VRZXDGCRBIXJPJ-LBPRGKRZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 313.44, ALogP 2.03, HBA 4, HBD 1, PSA 46.61, QED 0.65
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2-c2ccc(F)cc2F)C1)Cc1cc(F)ccc1F
InChIKey: CPKSIOFLZDEMJS-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.41, ALogP 2.8, HBA 5, HBD 1, PSA 77.04, QED 0.63
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2-c2ccncc2)C1)Cc1cc(F)ccc1F
InChIKey: RFTUWARMIKWZIX-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 398.42, ALogP 1.92, HBA 6, HBD 1, PSA 89.93, QED 0.71
Compound (SMILES): CCOC(=O)c1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: DHWNCDYJQCLUTQ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.39, ALogP 1.04, HBA 7, HBD 1, PSA 103.34, QED 0.74
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(CO)nnc2C1)Cc1cc(F)ccc1F
InChIKey: DKPNWNPSOAFPRP-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 351.36, ALogP 0.35, HBA 6, HBD 2, PSA 97.27, QED 0.81
Compound (SMILES): CCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIKey: AUFLMFMLRHNXSG-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 367.38, ALogP 1.56, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C2CC2)C1)Cc1cc(F)c(F)cc1F
InChIKey: KSKQIDQKKQFJQO-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.39, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: NBSCPMDKIXMVIA-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 389.33, ALogP 1.94, HBA 5, HBD 1, PSA 77.04, QED 0.63
Compound (SMILES): CCOC(=O)c1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIKey: WJPONMSVJMVDFW-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.38, ALogP 1.17, HBA 7, HBD 1, PSA 103.34, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)c1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIKey: BCCRFONTJXIFPI-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 438.45, ALogP 1.53, HBA 6, HBD 2, PSA 106.14, QED 0.69
Compound (SMILES): O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1
InChIKey: KSHJXDWYTZJUEI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 377.45, ALogP 2.7, HBA 7, HBD 1, PSA 77.87, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: XIWVPWJKWCOGFG-QXUSSCGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 719.88, ALogP 4.73, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCc1ccccc1
InChIKey: WIBJTEFCRARSQT-ZDCRTTOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 627.79, ALogP 2.94, HBA 6, HBD 5, PSA 153.86, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)C(=O)NCc1ccccc1
InChIKey: TYWXYNQDKVVPHM-CHQNGUEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 585.75, ALogP 2.76, HBA 6, HBD 5, PSA 150.78, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: LUOIVKZEIDFCGZ-FSEITFBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 705.86, ALogP 5.05, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1
InChIKey: FXKBVHZYGDBEDB-CPCREDONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 613.76, ALogP 3.26, HBA 6, HBD 5, PSA 153.86, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)C(=O)Nc1ccccc1
InChIKey: CPUXPXGRKXPITB-DTXPUJKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.72, ALogP 3.08, HBA 6, HBD 5, PSA 150.78, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: ULBJIWJGABTABW-WOFUPGFCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 702.86, ALogP 5.66, HBA 7, HBD 5, PSA 162.67, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1nc2ccccc2[nH]1
InChIKey: MDXGSFQPRAXXFR-MHDHXZMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 610.76, ALogP 3.87, HBA 6, HBD 5, PSA 153.44, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)c1nc2ccccc2[nH]1
InChIKey: YQQMQROTEMPVHU-VWYPKUQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 568.72, ALogP 3.7, HBA 6, HBD 5, PSA 150.36, QED 0.18
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccc2c(c1)OCO2
InChIKey: YMOJHAPRGAZUPL-VGOFMYFVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 274.3, ALogP 2.24, HBA 5, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): O=C(O)C1CC1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: ABFWFUAKPRLLAW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.43, ALogP 5.28, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): O=C(O)CCc1cccc(NCc2cccc(Oc3ccccc3)c2)c1
InChIKey: CWFVCFQYWKQQLI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DGXOKRHYBTVBFD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 347.41, ALogP 5.28, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: DFSUQHIGGXWNAK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 331.42, ALogP 4.98, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(O)C1CC1c1ccc(NCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: AYQLRMNZMKEEKX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.43, ALogP 5.15, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): N[C@H]1C[C@@H](N2CCn3c(C(F)(F)F)cnc3C2)CCC1c1cc(F)c(F)cc1F
InChIKey: UDBVPPQTFNUKHK-HOVBKMTKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.39, ALogP 3.8, HBA 4, HBD 1, PSA 47.08, QED 0.6
Compound (SMILES): N[C@H]1C[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CCC1c1cc(F)c(F)cc1F
InChIKey: CNKRZILQBKJWDS-SXWOTNNOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.37, ALogP 3.19, HBA 5, HBD 1, PSA 59.97, QED 0.6
Compound (SMILES): O=C(O)CCc1cccc(NCc2ccc(-c3ccccc3)cc2)c1
InChIKey: WABCVKBVQRYEOT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.42, ALogP 4.98, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(O)CCCc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: GBRIKDJWJZMSSI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.44, ALogP 5.37, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): CC(C(=O)O)c1ccc(NCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: XYKVAQZEXQPNRN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 331.42, ALogP 5.15, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(O)Cc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: YHPFCGYBRIHRNU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 317.39, ALogP 4.59, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HIPFRONRLCHNKK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 324.21, ALogP 4.62, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc3ccccc3c2)cc1
InChIKey: KDDGACYEIKQVHF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.38, ALogP 4.47, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(Br)c2)cc1
InChIKey: DYTMZTWHJZNJMP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 334.21, ALogP 4.08, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc(Cl)s2)cc1
InChIKey: JQMBEYRWTAAUJJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.79, ALogP 4.03, HBA 3, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: SQXQHUHCRHLYIL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.31, ALogP 4.33, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccccc2Cl)cc1
InChIKey: JKTZMSOKGRCTAG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.76, ALogP 3.97, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): Cc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1
InChIKey: YBXJQNPYTDMEHI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.34, ALogP 3.62, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(F)c2)cc1
InChIKey: BEDDMAWVXRZLSZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.31, ALogP 3.46, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(NCc2cc(C(F)(F)F)cnc2Cl)cc1
InChIKey: WXJAAUGBSOYJOF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.75, ALogP 4.38, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccccc2)cc1
InChIKey: VKBHMJRMZCSLNV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 255.32, ALogP 3.32, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccnc2)cc1
InChIKey: CBBPSLLCAQJKAN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 256.31, ALogP 2.71, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): CN(C)Cc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1
InChIKey: HKQFAVWFSXLJEQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 312.41, ALogP 3.38, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc3c(c2)OCO3)cc1
InChIKey: WWIGBFXAKZUXCQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 299.33, ALogP 3.04, HBA 4, HBD 2, PSA 67.79, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc(C(=O)O)cc2)cc1
InChIKey: VPSSSRYZFWYHBX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 299.33, ALogP 3.01, HBA 3, HBD 3, PSA 86.63, QED 0.73
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc(O)cc2)cc1
InChIKey: YYPGKBWKSKEGMT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 271.32, ALogP 3.02, HBA 3, HBD 3, PSA 69.56, QED 0.76
Compound (SMILES): N#Cc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1
InChIKey: WMSXWVHZXFPMQE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 280.33, ALogP 3.19, HBA 3, HBD 2, PSA 73.12, QED 0.85
Compound (SMILES): COc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1
InChIKey: HHJVUDQBYIGTNI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 285.34, ALogP 3.32, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): NC(=O)c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: RMXSVJCVSKTXPT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 298.34, ALogP 2.41, HBA 3, HBD 3, PSA 92.42, QED 0.73
Compound (SMILES): O=C(O)CCc1ccc(NCc2ncc[nH]2)cc1
InChIKey: GMKFPRLJWJWRBU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 245.28, ALogP 2.04, HBA 3, HBD 3, PSA 78.01, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: BKWPLPOBVTZXQN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 348.42, ALogP 2.69, HBA 4, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: UTRCULYIVJDGNL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc(Cl)cc2)cc1
InChIKey: WWQFKHBJKSFMGF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 289.76, ALogP 3.97, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): COC(=O)CNC(=O)COc1ccc(C=O)cc1
InChIKey: PMMBTAMYUIPIPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of AChE
Measurement: IC50 = 98860 nM (pChEMBL 4)
Descriptors: MW 251.24, ALogP 0.17, HBA 5, HBD 1, PSA 81.7, QED 0.58
Compound (SMILES): COC(=O)C(C)NC(=O)COc1ccc(C=O)cc1
InChIKey: QGTJWOSRHKZMAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of AChE
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 265.26, ALogP 0.56, HBA 5, HBD 1, PSA 81.7, QED 0.6
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)COc1ccc(C=O)cc1
InChIKey: OSLKXGKYNJUROC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of AChE
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.36, ALogP 1.78, HBA 5, HBD 1, PSA 81.7, QED 0.58
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C=O)cc1
InChIKey: RUDNBTRMIBMJNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of AChE
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.4, ALogP 2.26, HBA 5, HBD 2, PSA 97.49, QED 0.46
Compound (SMILES): C[C@@]1(CO)C=Cc2cc(O)ccc2O1
InChIKey: LTKJWSBGTNWRNP-NSHDSACASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 192.21, ALogP 1.55, HBA 3, HBD 2, PSA 49.69, QED 0.71
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): O=CC(=O)c1ccccc1
InChIKey: OJUGVDODNPJEEC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 134.13, ALogP 1.07, HBA 2, HBD 0, PSA 34.14, QED 0.34
Compound (SMILES): COc1ccc(C=O)c(OC)c1
InChIKey: LWRSYTXEQUUTKW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 166.18, ALogP 1.52, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): NC1=NC(=O)/C(=C/c2ccc3ncccc3c2)S1
InChIKey: GWSGFSPSQGXVFI-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.3, ALogP 2.16, HBA 4, HBD 1, PSA 68.34, QED 0.79
Compound (SMILES): CN(C)C1(CNCCc2ccccc2)COc2ccccc2OC1
InChIKey: VHCDKYWUNQXVAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 326.44, ALogP 2.59, HBA 4, HBD 1, PSA 33.73, QED 0.83