lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2cc(/N=C(/NC(=O)c3cccnc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: GNYXHJVKEWBHAI-QHCPKHFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 516.6, ALogP 3.15, HBA 6, HBD 2, PSA 120.14, QED 0.4
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)c1
InChIKey: QHIKHPOSGIFPMN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 529.6, ALogP 6.1, HBA 7, HBD 1, PSA 89.35, QED 0.25
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)C1
InChIKey: DDYSIXDGDGDTAO-HXUWFJFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 561.64, ALogP 4.97, HBA 7, HBD 2, PSA 103.87, QED 0.29
Compound (SMILES): CCn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: YEICXZQUNLMHNW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 543.58, ALogP 5.64, HBA 8, HBD 2, PSA 115.21, QED 0.18
Compound (SMILES): CN(C)CCn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: NXHDXFKJDNLGQF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 586.65, ALogP 5.18, HBA 9, HBD 2, PSA 118.45, QED 0.16
Compound (SMILES): O=C(O)Cn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: KNYXCJCIVARQRW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 573.56, ALogP 4.71, HBA 9, HBD 3, PSA 152.51, QED 0.16
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1
InChIKey: IZEKUGZAKDZVTI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.67, ALogP 4.82, HBA 9, HBD 2, PSA 103.68, QED 0.32
Compound (SMILES): Clc1ccc(C2=CC3CCC(C2)N3)cc1
InChIKey: QBSBBGLHCMPGNO-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 219.72, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(C2=CC3CCC(C2)N3)cc1
InChIKey: TVAPTTJJXRUWFI-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 253.27, ALogP 3.61, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(C2=CC3CCC(C2)N3)cc1Cl
InChIKey: WNTMTTVEDFGEMS-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 254.16, ALogP 3.9, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Cn1ccnc1C(=O)c1cc2nccc(Oc3ccc(NC(=O)CC(=O)Nc4ccccc4)cc3F)c2s1
InChIKey: QDDUFIFVBIXXSF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.55, ALogP 5.16, HBA 8, HBD 2, PSA 115.21, QED 0.21
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccccc6F)CC5)cc4F)c3s2)c1
InChIKey: NJCUQMYNSWUWGU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 559.6, ALogP 6.61, HBA 7, HBD 2, PSA 98.14, QED 0.21
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Apparent binding affinity constant to beta-2 adrenergic receptor determined using [3H]DHA
Measurement: Kd = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccccc3)c12)NS(=O)(=O)c1cccs1
InChIKey: TVIXEGZNIIFRJF-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 422.53, ALogP 4.27, HBA 5, HBD 1, PSA 68.17, QED 0.47
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cccs1
InChIKey: UQEWWXSQAINMCT-VQHVLOKHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.42, ALogP 5.58, HBA 5, HBD 1, PSA 68.17, QED 0.36
Compound (SMILES): O=C(COc1cccc2ncn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: GQXGWLGUUVXOJO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 10172 nM (pChEMBL 4.989999771118164)
Descriptors: MW 565.29, ALogP 5.64, HBA 7, HBD 1, PSA 90.29, QED 0.31
Compound (SMILES): O=C(O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PVCTYSQBVIGZRU-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 389.88, ALogP 4.84, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): Fc1cc(-c2cc[nH]/c(=N/c3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIKey: AHMHIFXJPSHHPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in rat INS1 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 502.55, ALogP 2.7, HBA 9, HBD 1, PSA 96.69, QED 0.45
Compound (SMILES): COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: BGCGXOOJJMGOQV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: BGCGXOOJJMGOQV-CPGUEHHYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: BGCGXOOJJMGOQV-GEYGSZSDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): CCOc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: LOQLIYCILQUEKV-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.49, ALogP 3.28, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): CCCCOc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: JJIVIBNFUQPABT-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 395.55, ALogP 4.06, HBA 4, HBD 1, PSA 67.92, QED 0.74
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(C23CC4CC(CC(C4)C2)C3)N=C1N
InChIKey: KKUVYLRKCGXDSS-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 407.44, ALogP 3.78, HBA 4, HBD 1, PSA 67.92, QED 0.83
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C1CCCC1
InChIKey: LBTDLQNIKCPSHI-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 440.55, ALogP 4.45, HBA 5, HBD 1, PSA 80.81, QED 0.64
Compound (SMILES): COc1ccc(C2(c3ccc(C)c(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: AIBQLQGSZCUSCL-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 400.48, ALogP 3.4, HBA 5, HBD 1, PSA 80.81, QED 0.73
Compound (SMILES): COc1ccc(C2(c3ccc(C#N)c(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: ZPCHKGPANGLPQI-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 411.47, ALogP 2.97, HBA 6, HBD 1, PSA 104.6, QED 0.71
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: BFBTVZNKWXWKNZ-HWKANZROSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 8039 nM (pChEMBL 5.090000152587891)
Descriptors: MW 592.33, ALogP 7.33, HBA 5, HBD 1, PSA 68.17, QED 0.24
Compound (SMILES): COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
InChIKey: HZIOSWLCMNAEBB-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): CCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N
InChIKey: NAIMLLJOOQROJZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 279.34, ALogP 2.11, HBA 3, HBD 1, PSA 58.69, QED 0.94
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)CCO3)N=C1N
InChIKey: VACMQJOAIDVTHB-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 384.44, ALogP 2.71, HBA 5, HBD 1, PSA 80.81, QED 0.75
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCO3)N=C1N
InChIKey: XEGBNTCEGJZIPQ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 386.41, ALogP 2.51, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): Cc1cn(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: HIZNWXUSWJBZEM-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 3647 nM (pChEMBL 5.440000057220459)
Descriptors: MW 573.5, ALogP 7.18, HBA 5, HBD 1, PSA 68.17, QED 0.22
Compound (SMILES): COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
InChIKey: HZIOSWLCMNAEBB-RCRNZYILSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCCO3)N=C1N
InChIKey: ZREWWVASMZJDGY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 400.44, ALogP 2.55, HBA 6, HBD 1, PSA 90.04, QED 0.73
Compound (SMILES): COc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: JIBQVJZSWQNHLX-QHCPKHFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.44, ALogP 3.37, HBA 5, HBD 1, PSA 80.81, QED 0.65
Compound (SMILES): COc1ccc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: JIBQVJZSWQNHLX-HSZRJFAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 422.44, ALogP 3.37, HBA 5, HBD 1, PSA 80.81, QED 0.65
Compound (SMILES): CN1C(=O)[C@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIKey: RNJTYVPMRSKRKE-FQEVSTJZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cc(F)cc(-c3cncnc3)c2)N=C1N
InChIKey: SWJSIMOUBCDDJW-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
InChIKey: HZIOSWLCMNAEBB-QVLKYBFXSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 73580 nM (pChEMBL 4.130000114440918)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): CCc1cc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)ccc1OC
InChIKey: ZQVKNEMQAHETSD-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 1, PSA 67.92, QED 0.87
Compound (SMILES): COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1OC
InChIKey: UOXQVRHHHXEQIR-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 383.49, ALogP 2.9, HBA 5, HBD 1, PSA 77.15, QED 0.87
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1F
InChIKey: YWRKDNPWZYLYMH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 390.42, ALogP 2.93, HBA 5, HBD 1, PSA 80.81, QED 0.74
Compound (SMILES): COc1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1
InChIKey: BNTCTQFWBJMVDZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 295.34, ALogP 1.73, HBA 4, HBD 1, PSA 67.92, QED 0.94
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: TWVGNKMRZLBNOD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.46, ALogP 3.1, HBA 5, HBD 1, PSA 80.81, QED 0.75
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC
InChIKey: VJMOHDYSQCGYSS-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 402.45, ALogP 2.8, HBA 6, HBD 1, PSA 90.04, QED 0.71
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2F)N=C1N
InChIKey: GYXAUJZSDKKZRQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): CCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC
InChIKey: DXWZHAPHEZJJSL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 416.48, ALogP 3.19, HBA 6, HBD 1, PSA 90.04, QED 0.67
Compound (SMILES): CCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC
InChIKey: YYSJAHZDJKNFJF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 430.51, ALogP 3.58, HBA 6, HBD 1, PSA 90.04, QED 0.62
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1Cl
InChIKey: NBTCNBCWVKBTIT-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 406.87, ALogP 3.44, HBA 5, HBD 1, PSA 80.81, QED 0.72
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F
InChIKey: WKDSDPYPMAYPSN-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 440.43, ALogP 3.81, HBA 5, HBD 1, PSA 80.81, QED 0.67
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: JFVCKHOQNLFVNL-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 444.39, ALogP 3.82, HBA 5, HBD 1, PSA 80.81, QED 0.49
Compound (SMILES): COc1ncccc1-c1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: KERCJRSYQSWRIP-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 456.42, ALogP 3.69, HBA 6, HBD 1, PSA 90.04, QED 0.63
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2cccc(Cl)c2)N=C1N
InChIKey: QWEOCJPATDOXQJ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 299.76, ALogP 2.37, HBA 3, HBD 1, PSA 58.69, QED 0.93
Compound (SMILES): COc1ccc(C2(c3ccccc3)N=C(N)N(C)C2=O)cc1
InChIKey: VJOYOUKJSHACSN-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 295.34, ALogP 1.73, HBA 4, HBD 1, PSA 67.92, QED 0.94
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2ccc(Cl)cc2)N=C1N
InChIKey: UKYITZHCXATSAD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 299.76, ALogP 2.37, HBA 3, HBD 1, PSA 58.69, QED 0.93
Compound (SMILES): COc1ccc(-c2cccc(C3(c4ccc(OC(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)cn1
InChIKey: FPLFNFQJKPTNSQ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.42, ALogP 3.69, HBA 6, HBD 1, PSA 90.04, QED 0.63
Compound (SMILES): CCCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC
InChIKey: YGOMBZILOXVUMF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 444.54, ALogP 3.97, HBA 6, HBD 1, PSA 90.04, QED 0.53
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: FZVZGKTWGPYMHW-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 404.45, ALogP 3.24, HBA 5, HBD 1, PSA 80.81, QED 0.68
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: NJDRPIPNXBADEH-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.44, ALogP 2.49, HBA 6, HBD 1, PSA 93.7, QED 0.74
Compound (SMILES): CN1C(=O)C(c2ccccc2)(C23CC4CC(CC(C4)C2)C3)N=C1N
InChIKey: BEDDENNXVBITIQ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.44, ALogP 2.89, HBA 3, HBD 1, PSA 58.69, QED 0.91
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC(C)C
InChIKey: WTQARMXDFIUYMM-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 430.51, ALogP 3.57, HBA 6, HBD 1, PSA 90.04, QED 0.65
Compound (SMILES): COc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: IRDBIIRYCSZMEB-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.43, ALogP 2.63, HBA 6, HBD 1, PSA 93.7, QED 0.72
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIKey: RNJTYVPMRSKRKE-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC1CCCC1
InChIKey: SPQJQLMNHCRQEE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 456.55, ALogP 4.11, HBA 6, HBD 1, PSA 90.04, QED 0.6
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C#N
InChIKey: OHTIBTGUVJBMTO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.44, ALogP 2.66, HBA 6, HBD 1, PSA 104.6, QED 0.73
Compound (SMILES): COc1ccc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: JIBQVJZSWQNHLX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.44, ALogP 3.37, HBA 5, HBD 1, PSA 80.81, QED 0.65
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIKey: RNJTYVPMRSKRKE-HXUWFJFHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)N
InChIKey: BUJAGSGYPOAWEI-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.59, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIKey: DMDGGSIALPNSEE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.3, ALogP 0.01, HBA 5, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
InChIKey: VRQVVMDWGGWHTJ-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 328.48, ALogP 4.5, HBA 4, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): C=CCc1ccccc1C(C)OC1=NCCN1
InChIKey: MCAGSCISRRGDGQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 230.31, ALogP 2.45, HBA 3, HBD 1, PSA 33.62, QED 0.81
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CCc4ccccc4)CC[C@@]231
InChIKey: ZGRGUZOYNFJORG-HARLFGEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 349.47, ALogP 4.14, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Sc1nc(-c2ccccc2)cs1
InChIKey: CYCKHTAVNBPQDB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse recombinant TDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 193.3, ALogP 3.1, HBA 3, HBD 1, PSA 12.89, QED 0.69
Compound (SMILES): CCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12
InChIKey: GSEADEUPRWQKIW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase 1
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 381.34, ALogP 3.04, HBA 5, HBD 3, PSA 114.51, QED 0.46
Compound (SMILES): CC1=C/C(=N\C(C)C)c2ccccc2C1=O
InChIKey: RDPKFQFAMQRHBW-FYWRMAATSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse recombinant TDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 213.28, ALogP 3.03, HBA 2, HBD 0, PSA 29.43, QED 0.7
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@@H]3CN(C)CC[C@@]231
InChIKey: JVIMGZUQAPMHLS-PVUWLOKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 273.38, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(C)CC[C@@]231
InChIKey: JVIMGZUQAPMHLS-NUTKFTJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 273.38, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Nc1ccc(O)c2ccccc12
InChIKey: ABJQKDJOYSQVFX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGKGGKGLGKGGAKRHRK-NH2 as substrate after 5 mins in presence of Ac-CoA and TCEP by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 159.19, ALogP 2.13, HBA 2, HBD 2, PSA 46.25, QED 0.46
Compound (SMILES): CN1CC[C@]23c4cccc(O)c4O[C@H]2CCC[C@H]3C1
InChIKey: MMWJAJXGSUFPKC-PJODQICGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 259.35, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCN(CC)CCNc1ccc(O)c2ccccc12
InChIKey: LVUBFHBEMVTCJQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.36, ALogP 3.3, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: GGRHHMUDPLWGFI-QSFXBCCZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.44, ALogP 3.61, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Nc1ccc(Nc2ccccc2)cc1
InChIKey: ATGUVEKSASEFFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 184.24, ALogP 3.01, HBA 2, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(CCc4ccccc4)CC[C@@]231
InChIKey: HVQROFSHEXGBAM-APTRMMRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 363.5, ALogP 4.44, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): SC1Nc2ccccc2S1
InChIKey: PYVUUPVBIDIYPY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse recombinant TDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 169.27, ALogP 2.42, HBA 3, HBD 2, PSA 12.03, QED 0.58
Compound (SMILES): CCNc1ccc(O)c2ccccc12
InChIKey: SKQYPGROWSDIBN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse recombinant TDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 187.24, ALogP 2.98, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): CN1CC[C@]23c4cccc(O)c4O[C@H]2CCC[C@@H]3C1
InChIKey: MMWJAJXGSUFPKC-WPGHFRTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.35, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CC(C)Nc1ccc(O)c2ccccc12
InChIKey: TWBKFLLEYLZFHH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse recombinant TDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 201.27, ALogP 3.37, HBA 2, HBD 2, PSA 32.26, QED 0.73
Compound (SMILES): Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21
InChIKey: ZADWXFSZEAPBJS-SNVBAGLBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to human IDO1 assessed as inhibition constant
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 218.26, ALogP 1.13, HBA 3, HBD 2, PSA 68.25, QED 0.81
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric inverse agonist activity at 2-chloro-5-nitro-N-(2-(trifluoromethyl)phenyl)benzamide-ligated recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment in presence of 2-chloro-5-nitro-N-(2-(trifluoromethyl)phenyl)benzamide incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIKey: KSCFJBIXMNOVSH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.25, ALogP -2.21, HBA 8, HBD 2, PSA 102.28, QED 0.65
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XFDJYSQDBULQSI-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ES08
Assay: Inhibition of rat TASK3 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 378.52, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2
InChIKey: IKENVDNFQMCRTR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human Vasopressin 2 receptor assessed as inhibition of intracellular cAMP accumulation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.59, ALogP 6.51, HBA 3, HBD 2, PSA 78.09, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to recombinant SHP2 by surface plasmon response
Measurement: Kd = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 520.39, ALogP 5.3, HBA 4, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C/C=C/c1ccccc1)C(N)=O
InChIKey: KVHVZQKGTVCTQW-SGNAOXBASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 601.71, ALogP 0.5, HBA 6, HBD 8, PSA 220.97, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/C=C/c1ccccc1)C(N)=O
InChIKey: RHOWSTRIYYLBAZ-UWMJZSKHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 613.72, ALogP 0.67, HBA 6, HBD 8, PSA 220.97, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/C=C/c1ccc2c(c1)OCO2)C(N)=O
InChIKey: ULZMJZCJOFMASA-IEBLYCLDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 657.73, ALogP 0.4, HBA 8, HBD 8, PSA 239.43, QED 0.03
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: KSBCPHOBEZMZNM-FHWLQOOXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.52, ALogP 0.37, HBA 7, HBD 2, PSA 105.66, QED 0.51
Compound (SMILES): CN1C[C@@H](OC(=O)N2CC=CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: FQSNZGGDFVIKEV-UFYCRDLUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 457.53, ALogP 0.54, HBA 7, HBD 2, PSA 105.66, QED 0.39
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: OCXBYYNZEUUCEO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes assessed as formation of oleoyl-CoA from 9,10-3H-steroyl-CoA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.46, ALogP 2.99, HBA 5, HBD 1, PSA 78.43, QED 0.74
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21C2=C(C=C(O)CC2)Oc2cc(O)ccc21)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HNQFIUIKKNSDAO-XUZLZKRQSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to human ENT1 in MIA-PaCa2 cells by flow cytometry
Measurement: Kd = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 934.99, ALogP 4.81, HBA 18, HBD 7, PSA 282.65, QED 0.03
Compound (SMILES): O=c1cc(OCc2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: ANCFKYJMXNMYNZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against MCH1R expressed on CHOK1 cells assessed as intracellular calcium mobilization by FLIPR
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 408.47, ALogP 4.03, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): CCCNCc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1
InChIKey: YYCDRZDDLBLWPS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu-type opioid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.49, ALogP 4.31, HBA 4, HBD 1, PSA 43.26, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: YDJAXPJDHWQNLF-YPJRHXLCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.52, ALogP 1.39, HBA 6, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: PDNKMRBXZXHUFT-ACRUOGEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.57, ALogP 1.15, HBA 7, HBD 2, PSA 105.66, QED 0.5
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: XLCDJKIIBWOGQT-UFYCRDLUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.53, ALogP 1.48, HBA 6, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: PFMDDCHUGSRIJN-FKBYEOEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.6, ALogP 1.54, HBA 7, HBD 2, PSA 105.66, QED 0.49
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: MIUJFEWUCGLALV-VABKMULXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 501.63, ALogP 1.93, HBA 7, HBD 2, PSA 105.66, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YLTJCMLZAIRVFF-FHWLQOOXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.52, ALogP 0.42, HBA 7, HBD 3, PSA 114.45, QED 0.45
Compound (SMILES): NC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIKey: XCYAUDKMHBMJSP-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O95864
Assay: Binding affinity to delta-6 saturase in human HepG2 cells by whole cell assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.38, ALogP 2.22, HBA 5, HBD 1, PSA 79.53, QED 0.88
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: JRJYBZYDJRBFTK-FHWLQOOXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.49, ALogP 1, HBA 6, HBD 3, PSA 111.21, QED 0.49
Compound (SMILES): CCCNCc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)nc1
InChIKey: ONUBXRCAOBQBRS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu-type opioid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.48, ALogP 3.7, HBA 5, HBD 1, PSA 56.15, QED 0.53
Compound (SMILES): O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1Cc2ccccc2C1
InChIKey: QHTFXHUNNOAYME-BSOSBYQFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.45, ALogP 0.61, HBA 6, HBD 3, PSA 111.21, QED 0.5
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YYMXPNNILUETLE-UFYCRDLUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.55, ALogP 0.76, HBA 7, HBD 2, PSA 105.66, QED 0.51
Compound (SMILES): COC(=O)N1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: KMMXFFDNBCQBEI-UFYCRDLUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 503.56, ALogP 0.9, HBA 8, HBD 2, PSA 131.96, QED 0.46
Compound (SMILES): CN(C)C(=O)O[C@H]1C[C@H](C(=O)NO)[C@@H](C(=O)N2CCN(c3ccccc3)CC2)N(C)C1
InChIKey: VPNMZNYQFRFELQ-BZSNNMDCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.51, ALogP 0.23, HBA 7, HBD 2, PSA 105.66, QED 0.52