lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cccs5)cnn4c3N)cc2)c1
InChIKey: HOOLRZYIAGPNMQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.53, ALogP 5.66, HBA 6, HBD 3, PSA 97.34, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccsc5)cnn4c3N)cc2)c1
InChIKey: AQDKLUJYKQRNDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.53, ALogP 5.66, HBA 6, HBD 3, PSA 97.34, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(C5CC5)cnn4c3N)cc2)c1
InChIKey: FFWWFAJYTQJWIU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.47, ALogP 4.81, HBA 5, HBD 3, PSA 97.34, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccc6c(c5)OCO6)cnn4c3N)cc2)c1
InChIKey: ZHEHFBYATJJVCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 478.51, ALogP 5.33, HBA 7, HBD 3, PSA 115.8, QED 0.32
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCN3C3CCCC3)nc12
InChIKey: LWTMHOZZUWPLMD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 284.36, ALogP 2.35, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CCCN1CC(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: CCQGGHBBNRXBIY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 258.32, ALogP 1.47, HBA 3, HBD 2, PSA 75.01, QED 0.87
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CN(C4CCCC4)C3)nc12
InChIKey: PTDSTHHQYSGBJK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 284.36, ALogP 2, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CN1CCC[C@@H]1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: CZGUWBMWWWXIOR-SNVBAGLBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 244.3, ALogP 1.43, HBA 3, HBD 2, PSA 75.01, QED 0.84
Compound (SMILES): CN1CCC[C@H]1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: CZGUWBMWWWXIOR-JTQLQIEISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 244.3, ALogP 1.43, HBA 3, HBD 2, PSA 75.01, QED 0.84
Compound (SMILES): CC(C)N1CCC[C@@H]1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: AACMGYWBWGBZPF-GFCCVEGCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 272.35, ALogP 2.21, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CC(C)N1CCC[C@H]1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: AACMGYWBWGBZPF-LBPRGKRZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 272.35, ALogP 2.21, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CNCc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
InChIKey: PGQAXYKKNVIDMC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 304.38, ALogP 1.72, HBA 4, HBD 4, PSA 110.24, QED 0.67
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(CN3CCCCC3)cc2)cc1C(N)=O
InChIKey: JYHYTJMGGOSNTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 358.47, ALogP 2.99, HBA 4, HBD 3, PSA 101.45, QED 0.77
Compound (SMILES): CCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccc(CO)c3)c(NC(N)=O)s2)cc1
InChIKey: KDAJOEXXPZUAOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.61, ALogP 4.37, HBA 6, HBD 4, PSA 116.92, QED 0.32
Compound (SMILES): CN(C)CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
InChIKey: RFSVVCBVIFWEMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.43, ALogP 1.95, HBA 5, HBD 3, PSA 110.68, QED 0.71
Compound (SMILES): CNCCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
InChIKey: RWABHINIKARYOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 334.4, ALogP 1.6, HBA 5, HBD 4, PSA 119.47, QED 0.57
Compound (SMILES): C[C@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIKey: DMNJGAVZKDLBNT-LRDNONRASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 445.4, ALogP 5.85, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): C[C@@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIKey: DMNJGAVZKDLBNT-ARGWCVDVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.4, ALogP 5.85, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CC(=O)N[C@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIKey: HDCFCWFTSFQKMC-YIILKADPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 488.43, ALogP 4.72, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CC(=O)N[C@@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIKey: HDCFCWFTSFQKMC-WHIIXXIBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 488.43, ALogP 4.72, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CCN(CC)CC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
InChIKey: WRIXMSJJUBCUTJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 512.58, ALogP 5.48, HBA 5, HBD 0, PSA 50.6, QED 0.4
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN5CC[C@@H](O)C5)CC4)cc2)CC3)cc1
InChIKey: FEBYFUOHNKIQSC-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 526.56, ALogP 4.2, HBA 6, HBD 1, PSA 70.83, QED 0.52
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccc(O)cc3)cc2)ccc1C(=O)O
InChIKey: DEYPUPDCHHTJFV-QYBDOPJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 449.55, ALogP 4.8, HBA 5, HBD 4, PSA 99.02, QED 0.35
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: WVYCDLWTGGHFDH-SIBVEZHUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 433.55, ALogP 5.09, HBA 4, HBD 3, PSA 78.79, QED 0.41
Compound (SMILES): CCCOc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: BAYKLYYVFBMQAJ-SIBVEZHUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 433.55, ALogP 5.09, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: NIITYICIHYXXSW-DCFHFQCYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 431.58, ALogP 5.5, HBA 3, HBD 3, PSA 69.56, QED 0.4
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(F)cn2)cc1)OCC1CCCO1
InChIKey: DOCMMXGLCNAMKG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 499.52, ALogP 3.98, HBA 7, HBD 2, PSA 123.69, QED 0.45
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)[C@H]([C@@H]1C=CCCC1)Oc1c(F)cc(F)cc1-3
InChIKey: NMWDBIDJPRRXIY-CMJOXMDJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 393.48, ALogP 7.03, HBA 2, HBD 1, PSA 21.26, QED 0.53
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: JLZZODAWIHKLRO-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 493.99, ALogP 6.21, HBA 3, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](C(=O)O)C1CCCCC1
InChIKey: JLZZODAWIHKLRO-XMMPIXPASA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 493.99, ALogP 6.21, HBA 3, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O)C(=O)O
InChIKey: SYZZWSCZHRJZNU-XCZPVHLTSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 614.06, ALogP 5.35, HBA 5, HBD 7, PSA 172.65, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cccc1Cl)C(=O)O
InChIKey: BRGGPINUBORHSD-FPTDNZKUSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 467.95, ALogP 5.67, HBA 3, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](C(=O)O)c1cccs1
InChIKey: LSETZGXFLJVLBC-JOCHJYFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 493.97, ALogP 6.06, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(-c2ccccc2)c2ccccc2n2cncc12
InChIKey: YXQIBRFLGXEZFK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP to human recombinant NK1 receptor in CHO cells
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 513.44, ALogP 7.12, HBA 3, HBD 1, PSA 46.4, QED 0.26
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)c2ccccc2n2cncc12
InChIKey: BQQPMKLRRRAGKG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP to human recombinant NK1 receptor in CHO cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 527.47, ALogP 7.46, HBA 3, HBD 0, PSA 37.61, QED 0.23
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(-c2ccccc2)c2ccccc2n2cnnc12
InChIKey: QXSXGOZFQYUICU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP to human recombinant NK1 receptor in CHO cells
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 514.43, ALogP 6.52, HBA 4, HBD 1, PSA 59.29, QED 0.28
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CSC[C@H]1B(O)O
InChIKey: IAXFZVFUACWVDO-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 232.11
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cccnc5)cnn4c3N)cc2)c1
InChIKey: OWTFOFUWOXVMDN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.49, ALogP 4.99, HBA 6, HBD 3, PSA 110.23, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(C#N)cnn4c3N)cc2)c1
InChIKey: KSBSGLXHUHQWSU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 383.42, ALogP 3.8, HBA 6, HBD 3, PSA 121.13, QED 0.5
Compound (SMILES): CCOC(=O)c1cnn2c(N)c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)cnc12
InChIKey: GWZXHHYGWCEZQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.47, ALogP 4.11, HBA 7, HBD 3, PSA 123.64, QED 0.41
Compound (SMILES): Nc1c(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cnc2ccnn12
InChIKey: HQGLJLNOSJTTIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.38, ALogP 4.64, HBA 5, HBD 3, PSA 97.34, QED 0.46
Compound (SMILES): Nc1c(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cnc2ccnn12
InChIKey: HFVLTWJNDOQBFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 378.82, ALogP 4.28, HBA 5, HBD 3, PSA 97.34, QED 0.5
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cnc4ccnn4c3N)cc2)c1
InChIKey: BVMZMHYBKLZYOH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 376.4, ALogP 4.07, HBA 5, HBD 3, PSA 97.34, QED 0.5
Compound (SMILES): Nc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)cnc2ccnn12
InChIKey: GXDRFZPZFZKPSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.37, ALogP 4.78, HBA 5, HBD 3, PSA 97.34, QED 0.41
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): CCCN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: WPNAYAVPVACCCR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 272.35, ALogP 1.86, HBA 3, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): CC(C)N1CCC(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: VTUQOMWGZRVNBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 272.35, ALogP 1.86, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCN(C4CCCC4)C3)nc12
InChIKey: NMAVQCGGQINJLI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 298.39, ALogP 2.39, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCN(CCc4ccccc4)C3)nc12
InChIKey: SXNHZOTZEGGBEB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 334.42, ALogP 2.69, HBA 3, HBD 2, PSA 75.01, QED 0.75
Compound (SMILES): CN1CCCCC1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: DYKNQSPXZDEGSN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 258.32, ALogP 1.82, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): CC(C)N1CCCCC1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: PMXTWIFCBHVUJP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 286.38, ALogP 2.6, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
InChIKey: MKFBFGXYGIKOGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 362.46, ALogP 2.34, HBA 5, HBD 3, PSA 110.68, QED 0.63
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(OCCN3CCCCC3)cc2)cc1C(N)=O
InChIKey: SCBVWSFCSHHZTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 388.49, ALogP 2.87, HBA 5, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(OCCOCC3CC3)cc2)cc1C(N)=O
InChIKey: KNPVGHQASYMLOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 375.45, ALogP 2.81, HBA 5, HBD 3, PSA 116.67, QED 0.58
Compound (SMILES): COCCOCCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
InChIKey: HSTMLKQZZRBSOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 379.44, ALogP 2.05, HBA 6, HBD 3, PSA 125.9, QED 0.54
Compound (SMILES): COCCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
InChIKey: CQVZMWKLFBXYDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 335.39, ALogP 2.03, HBA 5, HBD 3, PSA 116.67, QED 0.67
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)C[C@H](NS(C)(=O)=O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RALVNYPLJQSMAN-ORPRQENYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 524.48, ALogP 4.14, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)C[C@@H](NS(C)(=O)=O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RALVNYPLJQSMAN-CFSSXQINSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 524.48, ALogP 4.14, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CCC(=O)N[C@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIKey: XTOLJIORQZGPMC-YFYZNPQRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 502.46, ALogP 5.11, HBA 3, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): CCC(=O)N[C@@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIKey: XTOLJIORQZGPMC-JSVDNDDVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 502.46, ALogP 5.11, HBA 3, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): COC(=O)C1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
InChIKey: ILNQEVMDABDGHR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 485.46, ALogP 4.31, HBA 6, HBD 0, PSA 73.66, QED 0.5
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C#N)CC4)cc2)CC3)cc1
InChIKey: ALKAQVSBOKWNTP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 452.44, ALogP 4.66, HBA 5, HBD 0, PSA 71.15, QED 0.58
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CO)CC4)cc2)CC3)cc1
InChIKey: AKTXSSKBXMEXAU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 457.45, ALogP 4.13, HBA 5, HBD 1, PSA 67.59, QED 0.63
Compound (SMILES): C[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1cccnc1
InChIKey: OTLVQMFMIFVEFP-ZHRRBRCNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 376.46, ALogP 3.7, HBA 4, HBD 3, PSA 82.45, QED 0.56
Compound (SMILES): CC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIKey: KUTLABBTBPWHLG-KOSHJBKYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.099 nM (pChEMBL 10)
Descriptors: MW 434.54, ALogP 4.49, HBA 5, HBD 3, PSA 91.68, QED 0.44
Compound (SMILES): CCCOc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIKey: PAMFWLSSFZPHMC-KOSHJBKYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 434.54, ALogP 4.49, HBA 5, HBD 3, PSA 91.68, QED 0.41
Compound (SMILES): C[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)NC[C@H](O)c1cccnc1
InChIKey: KMEMWHYMNSWFJN-HRFSGMKKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 474.6, ALogP 5.41, HBA 5, HBD 3, PSA 91.68, QED 0.36
Compound (SMILES): CC1=C[C@@H]([C@@H]2Oc3c(F)cc(F)cc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)CCC1
InChIKey: NNEGFNICKYKFDF-FYSMJZIKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor
Measurement: EC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 407.5, ALogP 7.42, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): CC1=C[C@H]([C@@H]2Oc3c(F)cc(F)cc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)CCC1
InChIKey: NNEGFNICKYKFDF-GYCJOSAFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 407.5, ALogP 7.42, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: RQUJNDCXWQUVCP-SFHVURJKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.88, ALogP 4.1, HBA 4, HBD 5, PSA 144.83, QED 0.35
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: GLERXVBDGBNVBR-SFHVURJKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 468.9, ALogP 3.5, HBA 4, HBD 5, PSA 150.62, QED 0.36
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: UESKWVOBZARMRA-XCLFUZPHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 455.9, ALogP 4.01, HBA 4, HBD 5, PSA 127.76, QED 0.38
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: QSKRPMWQJMNPFM-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 517.97, ALogP 5.58, HBA 4, HBD 5, PSA 127.76, QED 0.22
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)c2ccccc2n2nnnc12
InChIKey: PJUMYSWVYWQCOZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP to human recombinant NK1 receptor in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.44, ALogP 6.25, HBA 5, HBD 0, PSA 63.39, QED 0.26
Compound (SMILES): Cc1ccc(-c2c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnnn3c3ccccc23)cc1
InChIKey: ZACCWUQTMHZTIE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP to human recombinant NK1 receptor in CHO cells
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.44, ALogP 6.22, HBA 5, HBD 1, PSA 72.18, QED 0.28
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnnn3c3ccccc23)cc1
InChIKey: JUEVJDUKWZZUKF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP to human recombinant NK1 receptor in CHO cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 543.47, ALogP 6.56, HBA 5, HBD 0, PSA 63.39, QED 0.24
Compound (SMILES): C[C@H](N)C(=O)N1CCCC1
InChIKey: IVBVTDXOGUNDHC-LURJTMIESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 142.2, ALogP -0.04, HBA 2, HBD 1, PSA 46.33, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCCC1
InChIKey: IMCMJLZQYAUSFW-IUCAKERBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of Dipeptidyl Peptidase II (Quiescent cell proline peptidase)
Measurement: Ki = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 184.28, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1CCCC1
InChIKey: IMCMJLZQYAUSFW-BDAKNGLRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 184.28, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCCC1
InChIKey: SDPYMZWEYMJMGO-VIFPVBQESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 184.28, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1
InChIKey: JBIVCFFCONEPDR-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.34, ALogP 1.66, HBA 2, HBD 2, PSA 62.12, QED 0.88
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCCC1
InChIKey: XJPALNDNNCWDJU-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 218.3, ALogP 1.18, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)N1CCCC1
InChIKey: WNWYUJFRSNTWIF-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 200.24, ALogP -0.2, HBA 3, HBD 2, PSA 83.63, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)O)C(=O)N1CCCC1
InChIKey: MGJPXVYXTDEHEJ-LURJTMIESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 186.21, ALogP -0.59, HBA 3, HBD 2, PSA 83.63, QED 0.62
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccsc4)cnn3c2N)cc1
InChIKey: ROQFBUYLOFPCLL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 322.39, ALogP 3.72, HBA 6, HBD 1, PSA 65.44, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)ccn4c3N)cc2)c1
InChIKey: HZIZEKOMOILAJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.51, ALogP 4.94, HBA 6, HBD 3, PSA 102.27, QED 0.37
Compound (SMILES): Cn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5cccc(Cl)c5)cc4)cnc23)cn1
InChIKey: AXMYMBSUHVYPRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.93, ALogP 5.28, HBA 6, HBD 3, PSA 102.27, QED 0.34
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCC[18F])cc2)nn2c(C)cc(C)nc12
InChIKey: FLZZFWBNYJNHMY-VNRZBHCFSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO receptor in Wistar rat Kidney assessed as inhibition constant incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.48, ALogP 3.77, HBA 5, HBD 0, PSA 59.73, QED 0.58
Compound (SMILES): CN1CCCC(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: MPKSUIKAIGEMEY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 258.32, ALogP 1.47, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): CC(C)N1CCCC(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: UDHZVJBDANRMIH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 286.38, ALogP 2.25, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: VKTKGDGXDJHDEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 258.32, ALogP 1.47, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): CCCN1CCC(c2nc3cccc(C(N)=O)c3[nH]2)CC1
InChIKey: KXSIHXHEHABEJX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 286.38, ALogP 2.25, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CC(C)N1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: UGDXZOURHPLYNW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 286.38, ALogP 2.25, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCN(C4CCCC4)CC3)nc12
InChIKey: XAYSTJWGYXJQIP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 312.42, ALogP 2.78, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
InChIKey: FBTBJEFIXAQTNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.33, ALogP 2.01, HBA 4, HBD 3, PSA 107.44, QED 0.8
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(OC(F)(F)F)cc2)cc1C(N)=O
InChIKey: RIYQWXBEGJBVDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 345.3, ALogP 2.9, HBA 4, HBD 3, PSA 107.44, QED 0.79
Compound (SMILES): COCCNCc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
InChIKey: FARZBDPBWHIGIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 348.43, ALogP 1.74, HBA 5, HBD 4, PSA 119.47, QED 0.54
Compound (SMILES): CN(CCO)Cc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
InChIKey: ICZRNYYZRCEUCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 348.43, ALogP 1.43, HBA 5, HBD 4, PSA 121.68, QED 0.6
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(CNC3CCCC3)cc2)cc1C(N)=O
InChIKey: XGEGUPDDIPKVKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 358.47, ALogP 3.04, HBA 4, HBD 4, PSA 110.24, QED 0.64
Compound (SMILES): COc1ccc(CNCc2ccc(-c3cc(C(N)=O)c(NC(N)=O)s3)cc2)cc1
InChIKey: MMBYQUSJDXIEGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.5, ALogP 3.3, HBA 5, HBD 4, PSA 119.47, QED 0.46
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)C[C@H](N2CCCC2=O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LSOARWGXYKVEEQ-ZNRXUEPQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 514.47, ALogP 5.21, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)C[C@@H](N2CCCC2=O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LSOARWGXYKVEEQ-ZFUCPZCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 514.47, ALogP 5.21, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)C[C@H](N2CCCCC2=O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JOASHCFTUBZIDB-FBJLLXQBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 528.49, ALogP 5.6, HBA 3, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)C[C@@H](N2CCCCC2=O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JOASHCFTUBZIDB-QVJSAIJNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 528.49, ALogP 5.6, HBA 3, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): COCC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
InChIKey: KXQGCAWUYJWVMB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 471.48, ALogP 4.78, HBA 5, HBD 0, PSA 56.59, QED 0.52
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C(N)=O)CC4)cc2)CC3)cc1
InChIKey: UCGYGERONQVOAO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 470.45, ALogP 3.62, HBA 5, HBD 1, PSA 90.45, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C(=O)N(C)C)CC4)cc2)CC3)cc1
InChIKey: PEAQRCXBJIPDLZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 498.51, ALogP 4.22, HBA 5, HBD 0, PSA 67.67, QED 0.53
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C(=O)NC5CCCC5)CC4)cc2)CC3)cc1
InChIKey: PRKFVJSXDKZXBM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 538.57, ALogP 5.19, HBA 5, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
InChIKey: KCLIRHUTOPOHKJ-LSZVMECJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 552.8, ALogP 7.93, HBA 4, HBD 1, PSA 80.67, QED 0.22
Compound (SMILES): CC(C)Oc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: DNHKRHGHMJZIBE-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 469.97, ALogP 5.19, HBA 5, HBD 3, PSA 88.02, QED 0.33
Compound (SMILES): CCCOc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: UXYBZLIDWLGDFS-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 469.97, ALogP 5.2, HBA 5, HBD 3, PSA 88.02, QED 0.32
Compound (SMILES): CC(C)COc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: OUWWRKZWXQFNTG-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 483.99, ALogP 5.44, HBA 5, HBD 3, PSA 88.02, QED 0.3
Compound (SMILES): CC(C)Cc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: YUPOCJDDQSOMHF-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 467.99, ALogP 5.61, HBA 4, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)[C@H]([C@H]1CCCC(C)=C1C)Oc1c(F)cc(F)cc1-3
InChIKey: KSNTUZZVDDRCSZ-QYBDOPJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 421.53, ALogP 7.81, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)[C@H]([C@H]1CCC[C@@]2(C)O[C@@H]12)Oc1c(F)cc(F)cc1-3
InChIKey: ZQAXPAQOUWPHMI-PYTIWUIXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 423.5, ALogP 6.63, HBA 3, HBD 1, PSA 33.79, QED 0.52
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](C)C(=O)O
InChIKey: JAQGDQRYIMDENI-ZDUSSCGKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.87, ALogP 4.65, HBA 3, HBD 4, PSA 107.53, QED 0.48
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)NCC(=O)O
InChIKey: QTYROOAVVUFIOZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 411.85, ALogP 4.26, HBA 3, HBD 4, PSA 107.53, QED 0.5
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)N1CCC[C@H]1C(=O)O
InChIKey: KOOWVEPCPSFSNF-UNMCSNQZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 524.96, ALogP 4.14, HBA 5, HBD 5, PSA 148.07, QED 0.31
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CHIWWGFDYPXKRG-NRFANRHFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 467.95, ALogP 5.67, HBA 3, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(-c2ccc(F)cc2)c2ccccc2n2nnnc12
InChIKey: UYPFOARCMSMOBT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP to human recombinant NK1 receptor in CHO cells
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 533.41, ALogP 6.05, HBA 5, HBD 1, PSA 72.18, QED 0.29
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(F)cc2)c2ccccc2n2nnnc12
InChIKey: VOHODNOZJSLCHG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP to human recombinant NK1 receptor in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 547.43, ALogP 6.39, HBA 5, HBD 0, PSA 63.39, QED 0.24
Compound (SMILES): COc1ccccc1CNC(=O)c1c(-c2ccccc2)c2ccccc2n2nnnc12
InChIKey: MRBKXGQRRJWHRZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP to human recombinant NK1 receptor in CHO cells
Measurement: IC50 = 2749 nM (pChEMBL 5.559999942779541)
Descriptors: MW 409.45, ALogP 3.88, HBA 6, HBD 1, PSA 81.41, QED 0.48
Compound (SMILES): COc1cc(CNC(=O)c2c(-c3ccccc3)c3ccccc3n3nnnc23)cc(OC)c1
InChIKey: KRTWVGJSCCFWEQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP to human recombinant NK1 receptor in CHO cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 439.48, ALogP 3.89, HBA 7, HBD 1, PSA 90.64, QED 0.43
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCCC1
InChIKey: PVIKRKVTPIEUAJ-RQJHMYQMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 172.23, ALogP -0.68, HBA 3, HBD 2, PSA 66.56, QED 0.58
Compound (SMILES): N[C@@H](CS)C(=O)N1CCCC1
InChIKey: INFUKHMAOAPBIJ-LURJTMIESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 174.27, ALogP -0.13, HBA 3, HBD 2, PSA 46.33, QED 0.57
Compound (SMILES): N[C@@H](CO)C(=O)N1CCCC1
InChIKey: FTQXPRXTLOMHLO-LURJTMIESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 158.2, ALogP -1.07, HBA 3, HBD 2, PSA 66.56, QED 0.54
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCCC1
InChIKey: NVAGWWHGWFBHBH-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 234.3, ALogP 0.88, HBA 3, HBD 2, PSA 66.56, QED 0.82
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCCC1
InChIKey: NERFQQPUBDASEO-VIFPVBQESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 199.3, ALogP 0.07, HBA 3, HBD 2, PSA 72.35, QED 0.62