lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccsc3)C[C@]21C
InChIKey: DLBOMDPTYMCXRF-ZWLNRFIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 2.98, HBA 9, HBD 0, PSA 113.04, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cc4ccccc4o3)C[C@]21C
InChIKey: YEBDIBDPJLLKGZ-KQCCJRFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 510.54, ALogP 3.66, HBA 9, HBD 0, PSA 126.18, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cc4ccccc4s3)C[C@]21C
InChIKey: YDSNZRKSDXFLBU-ULPLKVAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.61, ALogP 4.13, HBA 9, HBD 0, PSA 113.04, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3csc4ccccc34)C[C@]21C
InChIKey: JGWKXFYZDYSKQR-GACSAELKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 526.61, ALogP 4.13, HBA 9, HBD 0, PSA 113.04, QED 0.33
Compound (SMILES): C/C=C\C(=O)[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: RZQBFSLQLZYXNW-QQESDJKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 434.49, ALogP 2.18, HBA 8, HBD 0, PSA 113.04, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccco3)C[C@]21C
InChIKey: BTVVVOJWIIFSJS-GRTRAUACSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cccs4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: IMRNKQWAMWWEKR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 561.74, ALogP 4.71, HBA 11, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccccc4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: MFRXDBPALKWKBL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 545.65, ALogP 4.87, HBA 10, HBD 2, PSA 105.27, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: LIEHUWSBANPUKO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 545.65, ALogP 4.87, HBA 10, HBD 2, PSA 105.27, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccc(F)cc4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: FETFATXUVPPWGM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 545.65, ALogP 4.87, HBA 10, HBD 2, PSA 105.27, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: OPFNFKIYQOOQMS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 563.64, ALogP 5, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cc(F)cc(F)c4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: XYVHEZGROKPBMY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 2378 nM (pChEMBL 5.619999885559082)
Descriptors: MW 563.64, ALogP 5, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4nccs4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: YVTUFHUULMAJPN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 548.7, ALogP 4.43, HBA 12, HBD 2, PSA 118.16, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NN4CC=CC=N4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: UEIDWGGSGUODLX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 545.68, ALogP 3.22, HBA 12, HBD 2, PSA 120.87, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccccn4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: SLNKOWIAWCBJGZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 542.67, ALogP 4.37, HBA 11, HBD 2, PSA 118.16, QED 0.3
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: RIQJIFBZCJKJLX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 542.67, ALogP 4.37, HBA 11, HBD 2, PSA 118.16, QED 0.3
Compound (SMILES): Cc1c(C(=O)Nc2cccc(O)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KBDDMDHJOCKTJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor after 90 mins by liquid scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 472.76, ALogP 6.77, HBA 4, HBD 2, PSA 67.15, QED 0.34
Compound (SMILES): CCOC(=O)C(C)(C)Oc1cccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c1
InChIKey: RHTSHAPSXDVMKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor after 90 mins by liquid scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 586.9, ALogP 7.78, HBA 6, HBD 1, PSA 82.45, QED 0.21
Compound (SMILES): Cc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2[nH]1
InChIKey: PCJJNURFVMXJPE-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 10 mins
Measurement: IC50 = 13.78 nM (pChEMBL 7.860000133514404)
Descriptors: MW 362.44, ALogP 1.88, HBA 6, HBD 2, PSA 103.73, QED 0.74
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2[nH]c(Br)cc2c1=O
InChIKey: UAFLFKVRPASPTL-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 10 mins
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 427.31, ALogP 2.33, HBA 6, HBD 2, PSA 103.73, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
InChIKey: HXNBYYPGRZHDKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.52, ALogP 4.42, HBA 7, HBD 2, PSA 92.52, QED 0.46
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCc1ccccc1
InChIKey: JGRKLZOYDCJADH-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.35, ALogP 1.25, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1cccs1
InChIKey: BNNRSCBPHPLKSC-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.35, ALogP 0.92, HBA 4, HBD 1, PSA 73.2, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1ccc(Cl)cc1
InChIKey: UOSJMPWHXCJRPO-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.76, ALogP 1.51, HBA 3, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: RJDRVPZZIUCYOD-SFHVURJKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.31, ALogP 3.76, HBA 3, HBD 1, PSA 73.2, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: HOTVTJAOELXOOP-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.29, ALogP 1.83, HBA 4, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N2CCC[C@H]2C#N)cc1OC1CCCC1
InChIKey: BEJSIQLVRYUNRD-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 2.26, HBA 5, HBD 1, PSA 91.66, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c(Cl)cccc1Cl
InChIKey: CEQDXLZRRYUVKY-VIFPVBQESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.18, ALogP 2.24, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(-c2cccs2)cc1
InChIKey: BJKYXNIAGSVTCP-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 339.42, ALogP 2.66, HBA 4, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc(-c2ccccc2)c1
InChIKey: FJWRWAFBWCAAQZ-SFHVURJKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 2.6, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc2ccccc2c1
InChIKey: INDDLILZWSZTPZ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 2.08, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): COc1cccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C#N)c1
InChIKey: DTKPPUMQPVCMBK-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.37, ALogP 0.49, HBA 5, HBD 1, PSA 99.5, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ITQFEESMKGHJPM-QHCPKHFHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.55, ALogP 2.3, HBA 5, HBD 1, PSA 79.68, QED 0.66
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)NCc1ccc(F)cc1
InChIKey: TXILAFXSFBBAJD-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.39, ALogP 0.85, HBA 4, HBD 2, PSA 102.3, QED 0.75
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: HNYOSYHIRFAFLV-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.48, ALogP 2.58, HBA 4, HBD 2, PSA 102.3, QED 0.64
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: TZAGITFKZZAYTH-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 0.88, HBA 5, HBD 1, PSA 96.75, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MMSXBRWGWZXQBP-DEOSSOPVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.58, ALogP 2.61, HBA 5, HBD 1, PSA 96.75, QED 0.57
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cn1cc(-c2ccc(F)c(F)c2)nn1
InChIKey: PBCGPJOUIDJSHJ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.35, ALogP 0.85, HBA 6, HBD 1, PSA 103.91, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cn(CC(=O)NCC(=O)N3CCC[C@H]3C#N)nn2)CC1
InChIKey: KFZZQZJGMJGLDZ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.51, ALogP -0.03, HBA 9, HBD 1, PSA 136.69, QED 0.67
Compound (SMILES): O=C(NCC(=O)N1CCCC1)c1ccccc1
InChIKey: CXSUVQOSBPNFDM-UHFFFAOYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 1.04, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1
InChIKey: JELRFPRTNDTTHM-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 1.32, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1ccccc1
InChIKey: IEKVJTRASXFLGU-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.31, ALogP 1.22, HBA 4, HBD 1, PSA 121.96, QED 0.51
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: IPKHAZSRZNIQAI-KBPBESRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.37, ALogP 2.37, HBA 4, HBD 1, PSA 121.96, QED 0.52
Compound (SMILES): N#C[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: IPKHAZSRZNIQAI-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.37, ALogP 2.37, HBA 4, HBD 1, PSA 121.96, QED 0.52
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: JIRNJLZNEMWKIK-KBPBESRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.34, ALogP 2.03, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccccc1
InChIKey: INJITBQMFDNYGO-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.27, ALogP 1.18, HBA 3, HBD 1, PSA 73.2, QED 0.91
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: YJNMDFARAFJSEZ-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.33, ALogP 2.33, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): CC1C[C@@H](C#N)N(C(=O)CNC(=O)c2ccccc2)C1
InChIKey: QFUAZYZEIRCQSP-YUZLPWPTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 1.18, HBA 3, HBD 1, PSA 73.2, QED 0.9
Compound (SMILES): C=C1C[C@@H](C#N)N(C(=O)CNC(=O)c2cccc3ccccc23)C1
InChIKey: XIQKWOFLZYKFMT-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 2.25, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): CCC1C[C@@H](C#N)N(C(=O)CNC(=O)c2cccc3ccccc23)C1
InChIKey: FCBMNMZZMXCXAF-WMCAAGNKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 2.72, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@H](C(F)(F)F)CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: QTTLXPRANRJVOU-KBPBESRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.35, ALogP 2.87, HBA 3, HBD 1, PSA 73.2, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCCN1C(=O)CNC(=O)c1ccccc1
InChIKey: OTFXIFLLRODAGY-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 1.32, HBA 3, HBD 1, PSA 73.2, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCCN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: XTLCRXIPSGQUNE-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.47, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIKey: RTGBSTJGKOHKPO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.33, ALogP 3.81, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cc2ccccc2s1
InChIKey: ADYPGEBADRLHCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.33, ALogP 3.22, HBA 3, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: FXGGUASZKJPIEA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 494.59, ALogP 7.08, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIKey: GWJDMRAKYPGSSI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.57, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC(C(=O)O)C4)c2)c(C)c1
InChIKey: UFZFEACIVPSNQS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 5.76, HBA 4, HBD 1, PSA 64.99, QED 0.39
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC(CC(=O)O)C4)c2)c(C)c1
InChIKey: DPCOBZIKVOEADX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.6, ALogP 6.15, HBA 4, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CCC(C(=O)O)C4)c2)c(C)c1
InChIKey: JQKZHQURTKMBJT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.6, ALogP 6.15, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CCC(CC(=O)O)C4)c2)c(C)c1
InChIKey: YDLFYCNLENDWDF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.62, ALogP 6.54, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)COC4CC(=O)O)c2)c(C)c1
InChIKey: XWVJSWHLEJONGO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 476.57, ALogP 6.01, HBA 5, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(CNc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1.Cl
InChIKey: TZTIVEWRRCMOKN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 475.59, ALogP 5.95, HBA 5, HBD 2, PSA 77.02, QED 0.33
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: SINJKCDQGBIVLB-LQHZEQFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 462.59, ALogP 3.32, HBA 6, HBD 3, PSA 95.58, QED 0.65
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccccc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: GDPBRHOXHFXBSK-BVNXUOMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 608.81, ALogP 6, HBA 8, HBD 2, PSA 93.17, QED 0.27
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6C6CCCCC6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: FUYBNXUITIXOOO-BVNXUOMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 614.86, ALogP 6.52, HBA 8, HBD 2, PSA 93.17, QED 0.32
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2o1
InChIKey: TUMWBNHDZBZMKU-NRXNADSASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 601.81, ALogP 6.77, HBA 8, HBD 2, PSA 101.38, QED 0.31
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2o1
InChIKey: AAFYPWXCJRYVKV-ILTCGSTDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 596.75, ALogP 5.65, HBA 9, HBD 2, PSA 114.27, QED 0.28
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccccn1
InChIKey: GOOIASWJYDMUEY-YBWODQSBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 555.74, ALogP 5.51, HBA 7, HBD 2, PSA 88.24, QED 0.4
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ncccn1
InChIKey: NRQBSPLXYQJLHB-RQXSESNRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 562.78, ALogP 5.42, HBA 8, HBD 2, PSA 101.13, QED 0.37
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: HXOIEXFGROQJTJ-BKRLQIJFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 605.8, ALogP 6.67, HBA 7, HBD 2, PSA 88.24, QED 0.25
Compound (SMILES): O=C(NC1CCCCCC1)c1cccn(Cc2ccc(F)cc2)c1=O
InChIKey: CTOOWHZBGXSIAP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 342.41, ALogP 3.49, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cc[n+]([O-])cc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: ZXMSLCHJMUQKLG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 558.67, ALogP 3.61, HBA 11, HBD 2, PSA 132.21, QED 0.22
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4F)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: PBHYAPKEUOBQSL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 560.66, ALogP 4.51, HBA 11, HBD 2, PSA 118.16, QED 0.28
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)n4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: APEKZEQPEXYFDS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 560.66, ALogP 4.51, HBA 11, HBD 2, PSA 118.16, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccnc4F)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: MKPGJKRDMWXJIV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 560.66, ALogP 4.51, HBA 11, HBD 2, PSA 118.16, QED 0.27
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)cc1)c1ccccc1F
InChIKey: BOMCEVGSVQMFAA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 439.49, ALogP 3.65, HBA 7, HBD 2, PSA 92.52, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)cc1)c1ccccc1F
InChIKey: KYAYMWOIEPKLAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.52, ALogP 4.81, HBA 6, HBD 2, PSA 83.29, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)c(F)c1)c1ccccc1F
InChIKey: JZLFWWQOPQHUPT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 457.48, ALogP 3.79, HBA 7, HBD 2, PSA 92.52, QED 0.47
Compound (SMILES): C[C@@H](O)Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: XHORJSJFHVABEA-OAHLLOKOSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.58, ALogP 5.57, HBA 7, HBD 4, PSA 118.09, QED 0.24
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: PGCWTDKPSMHVRB-LQHZEQFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 480.58, ALogP 3.46, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIKey: VZJZIOZPNFVHDL-NRXNADSASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 611.83, ALogP 6.73, HBA 8, HBD 2, PSA 88.24, QED 0.24
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1cnc2ccccc2n1
InChIKey: KASJPGYSYMYJSW-ZSXXSPPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 606.79, ALogP 6.06, HBA 8, HBD 2, PSA 101.13, QED 0.27
Compound (SMILES): Cc1nc(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6C6CCCCC6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)sc1C
InChIKey: XOVPRYUTQXRIKG-FVCHITHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 595.88, ALogP 6.71, HBA 8, HBD 2, PSA 88.24, QED 0.37
Compound (SMILES): C=CCn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccccc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: HFOSVWGMDAANMO-KTZZAVQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 634.85, ALogP 6.65, HBA 8, HBD 2, PSA 93.17, QED 0.17
Compound (SMILES): c1ccc(-n2cc(-c3ccnc4ccccc34)cn2)cc1
InChIKey: GLJRDKAYQYOCDN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at MT1
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): Br.CNCc1cc2cc(OCc3ccccc3)ccc2n1C
InChIKey: SJSRXMCCRXASHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of mitochondrial MAO-A in rat liver homogenates using [14C]-(5-hydroxy-triptamine) as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 99260 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 3.48, HBA 3, HBD 1, PSA 26.19, QED 0.77
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
InChIKey: NHTIOXWTVFQGNA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of mitochondrial MAO-A in rat liver homogenates using [14C]-(5-hydroxy-triptamine) as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.42, ALogP 3.82, HBA 3, HBD 0, PSA 17.4, QED 0.64
Compound (SMILES): CC#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
InChIKey: OBAYJKZODDXLKQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of mitochondrial MAO-A in rat liver homogenates using [14C]-(5-hydroxy-triptamine) as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 332.45, ALogP 4.21, HBA 3, HBD 0, PSA 17.4, QED 0.63
Compound (SMILES): C=C=CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
InChIKey: WQSWCKIXEHSNBA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of mitochondrial MAO-A in rat liver homogenates using [14C]-(5-hydroxy-triptamine) as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.45, ALogP 4.53, HBA 3, HBD 0, PSA 17.4, QED 0.59
Compound (SMILES): C#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: GHGSZJZALQWADH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of mitochondrial MAO-A in rat liver homogenates using [14C]-(5-hydroxy-triptamine) as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 290.37, ALogP 3.47, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: RDFDFPKQCZKUQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of mitochondrial MAO-A in rat liver homogenates using [14C]-(5-hydroxy-triptamine) as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 304.39, ALogP 3.81, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): CC#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: NCBXXDBYXVOGJF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Competitive inhibition of equine serum BChE using acetylthiocholine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 318.42, ALogP 4.2, HBA 2, HBD 1, PSA 28.26, QED 0.69
Compound (SMILES): C#CCN1CCc2nc3nc(OC)c(C#N)cc3c(N)c2C1
InChIKey: AMRDLNVIBQUEIV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of mitochondrial MAO-B in rat liver homogenates using [14C]-phenylethylamine as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 1.08, HBA 6, HBD 1, PSA 88.06, QED 0.83
Compound (SMILES): C#CCN1CCc2nc3nc(N4CCCC4)c(C#N)cc3c(N)c2C1
InChIKey: MMPJDGQUUIZMGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE using acetylthiocholine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 332.41, ALogP 1.68, HBA 6, HBD 1, PSA 82.07, QED 0.84
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)COc3cc(F)ccc32)CC1
InChIKey: BWAKMLKESHKOHK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor by calcium mobilization assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 348.46, ALogP 3.84, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIKey: YUAALFPUEOYPNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL-mediated AKT Ser473 phosphorylation in human PSN1 cells assessed as decrease in GAS6-induced phospho-AKT level after 2 hrs by ELISA
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.07, ALogP 3.61, HBA 8, HBD 2, PSA 93.7, QED 0.47
Compound (SMILES): Cc1cccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction of MT-stimulated ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CC[C@@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: CYKPIMPUPKXTNO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.46, ALogP 5.07, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): Cc1ccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: SNWPAIZRMSCBKP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction of MT-stimulated ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61