lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)/C=C/[C@H](CCc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: ZUABTEFINXPYNQ-QWYDYZLZSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 446.5, ALogP 4.5, HBA 6, HBD 1, PSA 86.63, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)NCC2CCCCC2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: MMADONAZXAJFKA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 366.47, ALogP 3.53, HBA 4, HBD 3, PSA 97.11, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NCCC2CCCCC2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: WKRGWNGOAPQILF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 380.49, ALogP 3.92, HBA 4, HBD 3, PSA 97.11, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCCCC2CCCCC2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: ZGRFFKUUDPFJDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.52, ALogP 4.31, HBA 4, HBD 3, PSA 97.11, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NCCC2CCCC2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: CLEGTVIMOPPIBR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 366.47, ALogP 3.53, HBA 4, HBD 3, PSA 97.11, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NCCN2CCCC2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: KCNNVAWHAGYMJB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 367.45, ALogP 2.05, HBA 5, HBD 3, PSA 100.35, QED 0.73
Compound (SMILES): N[C@@H](CCCCNCc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIKey: BQPLGHGIYWRYCW-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.47, ALogP 2.82, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): N[C@@H](CCCCN(Cc1ccccc1)Cc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIKey: LYXYQRZGJCPPNZ-MHZLTWQESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 427.59, ALogP 4.73, HBA 3, HBD 1, PSA 49.57, QED 0.48
Compound (SMILES): N[C@@H](CCCCNc1ccc2ccccc2c1)C(=O)N1Cc2ccccc2C1
InChIKey: KDQVIWLGGYIZDX-QHCPKHFHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 373.5, ALogP 4.29, HBA 3, HBD 2, PSA 58.36, QED 0.61
Compound (SMILES): N[C@@H](CCCCN(c1ccc2ccccc2c1)c1ccc2ccccc2c1)C(=O)N1Cc2ccccc2C1
InChIKey: PCOGZLWJDIEVOA-XIFFEERXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 499.66, ALogP 7.17, HBA 3, HBD 1, PSA 49.57, QED 0.23
Compound (SMILES): Cc1ccc(Cc2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1.Cl
InChIKey: DNHPSSPWARRIMM-FOYRJYEQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.96, ALogP 5.96, HBA 3, HBD 0, PSA 29.27, QED 0.53
Compound (SMILES): Cc1ccc(Cc2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(C)cc3)N4C)on2)cc1.Cl
InChIKey: RZZJNEKORGOFAD-XDGABKOJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 386.54, ALogP 5.62, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1.Cl
InChIKey: ILZIENIHITYFQQ-AEPIDVSQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 422.96, ALogP 5.66, HBA 4, HBD 0, PSA 38.5, QED 0.53
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(C)cc3)N4C)on2)cc1.Cl
InChIKey: LQBFAZFBAPGPPM-PHGOYLPISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 402.54, ALogP 5.32, HBA 4, HBD 0, PSA 38.5, QED 0.58
Compound (SMILES): COC1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: GULVCWKZIMPDNV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 273.34, ALogP 2.33, HBA 3, HBD 2, PSA 81, QED 0.9
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCN3)nc12
InChIKey: XZIBQAXDEUGXHY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 216.24, ALogP 0.7, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CNC3)nc12
InChIKey: ZBCWPRMBUXOZEF-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 216.24, ALogP 0.35, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): NC(=O)c1cccc2[nH]c([C@H]3CCCN3)nc12
InChIKey: HTZYXVMVVCKCTD-SECBINFHSA-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 230.27, ALogP 1.09, HBA 3, HBD 3, PSA 83.8, QED 0.72
Compound (SMILES): NC(=O)c1cccc2[nH]c([C@@H]3CCCN3)nc12
InChIKey: HTZYXVMVVCKCTD-VIFPVBQESA-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 230.27, ALogP 1.09, HBA 3, HBD 3, PSA 83.8, QED 0.72
Compound (SMILES): C=CCCC(=O)N1CC(CC=C)C1=O
InChIKey: QVTWEMBUZOBMIJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in Escherichia coli
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 193.25, ALogP 1.51, HBA 2, HBD 0, PSA 37.38, QED 0.49
Compound (SMILES): C=CCCC(=O)N1CC(CCC=C)C1=O
InChIKey: GINOGVHXZZDXCD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in Escherichia coli
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 207.27, ALogP 1.9, HBA 2, HBD 0, PSA 37.38, QED 0.49
Compound (SMILES): C=CCCCC1CN(C(=O)CCC=C)C1=O
InChIKey: LKULZFCDUWZHGR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in Escherichia coli
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 221.3, ALogP 2.29, HBA 2, HBD 0, PSA 37.38, QED 0.38
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(C(N)=O)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: WDCNWURFEOCGAX-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.47, ALogP 1.49, HBA 5, HBD 5, PSA 139.34, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: MLRCSHKJXWOFGJ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.49, ALogP 1.75, HBA 5, HBD 5, PSA 125.35, QED 0.52
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: QNLRIICTRHHTHA-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.52, ALogP 2.09, HBA 5, HBD 4, PSA 116.56, QED 0.6
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: VNGCBJHJMMHMOG-INIZCTEOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.56, ALogP 1.86, HBA 6, HBD 4, PSA 125.79, QED 0.55
Compound (SMILES): CCN[C@@H]1C[C@H](Oc2ccccc2C)c2ccccc21
InChIKey: KJKJGUOGZBYCCJ-AEFFLSMTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 267.37, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCN(CC)[C@@H]1C[C@H](Oc2ccccc2C)c2ccccc21
InChIKey: VQTWAJKQIHYINF-QUCCMNQESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.43, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cc1ccccc1O[C@H]1C[C@@H](N(C)C(C)C)c2ccccc21
InChIKey: KMLPWAMYQIJTNH-QUCCMNQESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 295.43, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1ccccc1O[C@H]1C[C@H](N)c2ccccc21
InChIKey: VQMGCAXPAOTPQE-HOCLYGCPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 239.32, ALogP 3.52, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CN[C@H]1C[C@H](Oc2ccccc2C)c2ccccc21
InChIKey: WPKZZLMFEYGCJR-RDJZCZTQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 253.34, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1ccccc1O[C@H]1C[C@H](N(C)C)c2ccccc21
InChIKey: NBLMTDPDGYITGF-WMZOPIPTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 267.37, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@H](Oc2ccccc2C)C1
InChIKey: FDBFTQAPQQWDDD-MAUKXSAKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 267.37, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc(C#Cc2cncnc2)cc1
InChIKey: NNHRDLDHXUMQAT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in HEK293A cells
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 214.66, ALogP 2.53, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): O=Cc1ccc(C#Cc2cncnc2)cc1
InChIKey: CRJWJEBGNGSAHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in HEK293A cells
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 208.22, ALogP 1.69, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)c(-c4ccccc4)nc3n2)CC1
InChIKey: FEGHNCJTPWNNJZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 1408 nM (pChEMBL 5.849999904632568)
Descriptors: MW 622.78, ALogP 5.67, HBA 9, HBD 1, PSA 102.85, QED 0.24
Compound (SMILES): O=C1NCCc2nc(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc21
InChIKey: CWDGPBQWSLGFNO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 541.66, ALogP 5.26, HBA 6, HBD 2, PSA 99.69, QED 0.3
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: UGXRNXXGEXPELZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 679.88, ALogP 5.6, HBA 10, HBD 1, PSA 106.09, QED 0.2
Compound (SMILES): O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nnc(-c6ncccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: WHGOLOJWJWTKAV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 540.63, ALogP 5.21, HBA 7, HBD 2, PSA 116.34, QED 0.3
Compound (SMILES): O=c1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)c[nH]1
InChIKey: WODXCEOADJHAKH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 555.64, ALogP 5.11, HBA 6, HBD 3, PSA 123.42, QED 0.26
Compound (SMILES): Nc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)cn1
InChIKey: RPJKTTWXGDPQJT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 554.66, ALogP 5.4, HBA 7, HBD 3, PSA 129.47, QED 0.25
Compound (SMILES): O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nnc(-c6cnccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: GDHFXVDRDHDCCN-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 540.63, ALogP 5.21, HBA 7, HBD 2, PSA 116.34, QED 0.3
Compound (SMILES): COc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)cn1
InChIKey: JLQPVVYLBVGTJX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 569.67, ALogP 5.83, HBA 7, HBD 2, PSA 112.68, QED 0.25
Compound (SMILES): Clc1ccc(Cn2cc(Cn3ccnc3)c3ccccc32)cc1
InChIKey: ULGBEQNTNFKWJX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 69.34 nM (pChEMBL 7.159999847412109)
Descriptors: MW 321.81, ALogP 4.59, HBA 3, HBD 0, PSA 22.75, QED 0.54
Compound (SMILES): C[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1ccccc1
InChIKey: MGNBJHRLGKVHMH-HXOBKFHXSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 375.47, ALogP 4.31, HBA 3, HBD 3, PSA 69.56, QED 0.55
Compound (SMILES): COc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: XCPDEXJRTMYUAA-HXOBKFHXSA-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 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 405.49, ALogP 4.31, HBA 4, HBD 3, PSA 78.79, QED 0.49
Compound (SMILES): CCOc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: FXQSFQIZONFFQV-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 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 419.52, ALogP 4.7, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): CC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: KCTBUMIGOBQWOE-CLOONOSVSA-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 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 433.55, ALogP 5.09, HBA 4, HBD 3, PSA 78.79, QED 0.41
Compound (SMILES): O=C(NCCCN1CCCC(F)(F)C1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: LYOJTYWAJDNBJG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 556.64, ALogP 4.96, HBA 5, HBD 3, PSA 107.61, QED 0.24
Compound (SMILES): O=C(NCCCN1CCOCC1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: VATSPSJJUGTJHM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 522.63, ALogP 3.56, HBA 6, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): COCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: WBURUULAWCPTFS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 453.52, ALogP 3.49, HBA 5, HBD 3, PSA 113.6, QED 0.34
Compound (SMILES): O=C(NCC1CCCO1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: WKOGFXFULUUWTB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.56, ALogP 4.02, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: YUMYYTORLYHUFW-MSKIIMLESA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 527.69, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)c2ccccc2n2cnnc12
InChIKey: WPCFOAVCANXHTJ-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 528.46, ALogP 6.86, HBA 4, HBD 0, PSA 50.5, QED 0.24
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(-c2ccccc2)c2ccccc2n2nnnc12
InChIKey: JUTJFEMBTKVBCO-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 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 515.42, ALogP 5.91, HBA 5, HBD 1, PSA 72.18, QED 0.3
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(-c2ccccc2)c2ccccc2n2cccc12
InChIKey: MNSQPPPTEDKYHO-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 512.45, ALogP 7.73, HBA 2, HBD 1, PSA 33.51, QED 0.25
Compound (SMILES): O=C([C@@H]1C[C@H](NCc2ccccc2)CN1)N1Cc2ccccc2C1
InChIKey: BCZDZAZLTVKVSQ-OALUTQOASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 321.42, ALogP 2.05, HBA 3, HBD 2, PSA 44.37, QED 0.91
Compound (SMILES): O=C([C@@H]1C[C@H](Nc2cccc3ccccc23)CN1)N1Cc2ccccc2C1
InChIKey: WARLRLQWEAJUET-UGKGYDQZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 357.46, ALogP 3.52, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): O=C([C@@H]1C[C@H](N(c2cccc3ccccc23)c2cccc3ccccc23)CN1)N1Cc2ccccc2C1
InChIKey: GGMAFYWNRMIHAN-FIBWVYCGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 483.62, ALogP 6.4, HBA 3, HBD 1, PSA 35.58, QED 0.32
Compound (SMILES): O=C([C@@H]1C[C@H](Nc2ccc3ccccc3c2)CN1)N1Cc2ccccc2C1
InChIKey: WFOFPRCEEYVLCT-VXKWHMMOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 357.46, ALogP 3.52, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCNC3)nc12
InChIKey: ATXAINYEEUYIMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 230.27, ALogP 0.74, HBA 3, HBD 3, PSA 83.8, QED 0.71
Compound (SMILES): NC(=O)c1cccc2[nH]c([C@H]3CCCCN3)nc12
InChIKey: QRGBDUGNPYKQHW-SNVBAGLBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 244.3, ALogP 1.48, HBA 3, HBD 3, PSA 83.8, QED 0.75
Compound (SMILES): NC(=O)c1cccc2[nH]c([C@@H]3CCCCN3)nc12
InChIKey: QRGBDUGNPYKQHW-JTQLQIEISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 244.3, ALogP 1.48, HBA 3, HBD 3, PSA 83.8, QED 0.75
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCCNC3)nc12
InChIKey: JNAJEIQVMLOVDR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 244.3, ALogP 1.13, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCNCC3)nc12
InChIKey: MROJQXLTTDOCPY-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 244.3, ALogP 1.13, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCCNCC3)nc12
InChIKey: GHOYFPNFUYWZAZ-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 258.32, ALogP 1.52, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): CC(C)N1CCC1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: FTLYCIAYZMIELN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 258.32, ALogP 1.82, HBA 3, HBD 2, PSA 75.01, QED 0.88
Compound (SMILES): CNC(=O)c1cc(-c2ccccc2)sc1NC(N)=O
InChIKey: XUMVGDNPUZOUSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 275.33, ALogP 2.27, HBA 3, HBD 3, PSA 84.22, QED 0.8
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N1CCOCC1
InChIKey: OMPYMTGVUYFNCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.4, ALogP 2.38, HBA 4, HBD 2, PSA 84.66, QED 0.91
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NC1CCNCC1
InChIKey: VRKXQLSQDRFTFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.44, ALogP 2.39, HBA 4, HBD 4, PSA 96.25, QED 0.69
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: UXZRCIBKIDILEF-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 344.44, ALogP 2.39, HBA 4, HBD 4, PSA 96.25, QED 0.69
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@@H]1CCCNC1
InChIKey: UXZRCIBKIDILEF-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 344.44, ALogP 2.39, HBA 4, HBD 4, PSA 96.25, QED 0.69
Compound (SMILES): CN1CCC[C@@H](NC(=O)c2cc(-c3ccccc3)sc2NC(N)=O)C1
InChIKey: UBZNCKMMWOCMGD-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.47, ALogP 2.73, HBA 4, HBD 3, PSA 87.46, QED 0.79
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: OJCFXBBBONFKSW-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 455.58, ALogP 3.01, HBA 5, HBD 4, PSA 116.56, QED 0.55
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2ccccc12
InChIKey: VPUMZLVLKCMKFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 199.21, ALogP 1.48, HBA 3, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): COc1ccc(Nc2cc(-c3cccnc3)[nH]n2)cc1OC
InChIKey: GBCGPUDAONHZJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 296.33, ALogP 3.23, HBA 5, HBD 2, PSA 72.06, QED 0.76
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CCC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SFOWLACMCFEDLL-BFUOFWGJSA-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 431.38, ALogP 5.61, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): Cc1ccccc1O[C@@H]1C[C@@H](N(C)C)Cc2ccccc21
InChIKey: NDHNYVIKBFYSGN-QFBILLFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 281.4, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN[C@@H]1Cc2ccccc2[C@@H](Oc2ccccc2C)C1
InChIKey: FDBFTQAPQQWDDD-QAPCUYQASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 267.37, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CN[C@@H]1Cc2ccccc2[C@H](Oc2ccccc2C)C1
InChIKey: FDBFTQAPQQWDDD-CRAIPNDOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 267.37, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@@H](Oc2ccccc2C)C1
InChIKey: FDBFTQAPQQWDDD-YJBOKZPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 267.37, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccccc1O[C@H]1CC[C@@H](N)c2ccccc21
InChIKey: WZVJYHZPOKMITP-WBVHZDCISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 253.34, ALogP 3.91, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): CN[C@@H]1CC[C@H](Oc2ccccc2C)c2ccccc21
InChIKey: RFOPOIPYLVKPSZ-AEFFLSMTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 267.37, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1ccccc1O[C@@H]1CC[C@@H](N)c2ccccc21
InChIKey: WZVJYHZPOKMITP-NVXWUHKLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 253.34, ALogP 3.91, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: MNPDPMNKAYGXBM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 623.77, ALogP 5.07, HBA 10, HBD 1, PSA 115.74, QED 0.26
Compound (SMILES): OCCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: SAJSOIPXKGYZML-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 653.79, ALogP 4.43, HBA 11, HBD 2, PSA 135.97, QED 0.23
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: KCKHZWAYCSMWGI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 680.86, ALogP 5, HBA 11, HBD 1, PSA 118.98, QED 0.21
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(N)nc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: GPRKGOQVWIWLPT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 637.8, ALogP 5.25, HBA 10, HBD 2, PSA 128.87, QED 0.24
Compound (SMILES): Nc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ncc6cc5-c5ccccc5)cc4)CC3)[nH]2)cn1
InChIKey: KOKMYZZUDCMIMA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 667.82, ALogP 4.62, HBA 11, HBD 3, PSA 149.1, QED 0.2
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(N)nc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: QCJYFNUEZUCTJK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 694.89, ALogP 5.18, HBA 11, HBD 2, PSA 132.11, QED 0.2
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(=O)[nH]c7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: OMPIYXLSPSTIIT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 638.78, ALogP 4.96, HBA 9, HBD 2, PSA 122.82, QED 0.25
Compound (SMILES): O=c1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ncc6cc5-c5ccccc5)cc4)CC3)[nH]2)c[nH]1
InChIKey: FMJIJXDBIQVBDD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 668.81, ALogP 4.33, HBA 10, HBD 3, PSA 143.05, QED 0.2
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(=O)[nH]c7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: CWUDLXZBRGPIJV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 695.88, ALogP 4.9, HBA 10, HBD 2, PSA 126.06, QED 0.2
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7cc[n+]([O-])cc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: BCZGXEZPALEJJW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 638.78, ALogP 4.91, HBA 9, HBD 1, PSA 116.9, QED 0.19
Compound (SMILES): [O-][n+]1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ncc6cc5-c5ccccc5)cc4)CC3)[nH]2)cc1
InChIKey: XKNUKLOVNSZOQW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 668.81, ALogP 4.27, HBA 10, HBD 2, PSA 137.13, QED 0.17
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7cc[n+]([O-])cc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: PERUTFYTKYMERA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 695.88, ALogP 4.84, HBA 10, HBD 1, PSA 120.14, QED 0.16
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: VFWIKSAVDMFGRU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 622.78, ALogP 5.67, HBA 9, HBD 1, PSA 102.85, QED 0.24
Compound (SMILES): OCCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: SQYAUXNWQOZSIY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 652.81, ALogP 5.03, HBA 10, HBD 2, PSA 123.08, QED 0.22
Compound (SMILES): CN(C)CCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: NAYBWUJUMHRBBW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 679.88, ALogP 5.6, HBA 10, HBD 1, PSA 106.09, QED 0.2
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: SFQZTRGYXGPUMY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 623.77, ALogP 5.07, HBA 10, HBD 1, PSA 115.74, QED 0.26
Compound (SMILES): OCCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: YAZWKGZMTQWFEC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 653.79, ALogP 4.43, HBA 11, HBD 2, PSA 135.97, QED 0.23
Compound (SMILES): CN(C)CCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: RYXOAESHQJGFTN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 680.86, ALogP 5, HBA 11, HBD 1, PSA 118.98, QED 0.21
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(N)nc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: DBNJNPPSWNADBP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 637.8, ALogP 5.25, HBA 10, HBD 2, PSA 128.87, QED 0.24
Compound (SMILES): Nc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ccc6nc5-c5ccccc5)cc4)CC3)[nH]2)cn1
InChIKey: OWUIQMLTTIDFOA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cellular assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 667.82, ALogP 4.62, HBA 11, HBD 3, PSA 149.1, QED 0.2
Compound (SMILES): Fc1ccc(Cn2cc(Cn3ccnc3)c3ccccc32)cc1
InChIKey: ODQXLKIBAWWFRU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 71.78 nM (pChEMBL 7.139999866485596)
Descriptors: MW 305.36, ALogP 4.07, HBA 3, HBD 0, PSA 22.75, QED 0.56
Compound (SMILES): CC(C)COc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: KLZGQNPTJAAVJS-IBVKSMDESA-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 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 447.58, ALogP 5.34, HBA 4, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): C[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)NC[C@H](O)c1ccccc1
InChIKey: BTGYMCRAGAZJTI-PIKZIKFNSA-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 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 473.61, ALogP 6.02, HBA 4, HBD 3, PSA 78.79, QED 0.34
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CC(C)(C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: RCPHVKROPULBDN-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 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 447.58, ALogP 5.48, HBA 4, HBD 3, PSA 78.79, QED 0.38
Compound (SMILES): CC(C)Oc1cc(-c2ccc(C[C@H](CO)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: VNZAIVDVMJBVIU-NOZRDPDXSA-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 449.55, ALogP 4.07, HBA 5, HBD 4, PSA 99.02, QED 0.35
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1)OCC1CCCO1
InChIKey: KEPWZYCHQXYTEN-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 480.54, ALogP 4.45, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccn2)cc1)OCC1CCCO1
InChIKey: PLUSCNOLGPTWEQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 481.53, ALogP 3.84, HBA 7, HBD 2, PSA 123.69, QED 0.47
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: UEAKFJHZEFJNCU-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 508.02, ALogP 6.6, HBA 3, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: ZVSKPBYDGMERGX-SFHVURJKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 483.91, ALogP 4.49, HBA 4, HBD 5, PSA 144.83, QED 0.32
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)c2ccccc2n2cccc12
InChIKey: FQHVTKMBKJGDDK-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 526.48, ALogP 8.07, HBA 2, HBD 0, PSA 24.72, QED 0.22
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(-c2ccccc2)c2ccccc2n2ccnc12
InChIKey: UCQGCHZSIZSCCN-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 = 1233 nM (pChEMBL 5.909999847412109)
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)c2ccccc2n2ccnc12
InChIKey: PHJAHENRIQLDKM-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 527.47, ALogP 7.46, HBA 3, HBD 0, PSA 37.61, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc(CS(=O)(=O)O)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: GDTNHQMUTPALOA-CLWFVZRMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 801.83, ALogP -3.27, HBA 12, HBD 11, PSA 380.88, QED 0.05
Compound (SMILES): O=C([C@@H]1C[C@H](N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CN1)N1Cc2ccccc2C1
InChIKey: YNJYHRIVWFNGOF-ACHIHNKUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 483.62, ALogP 6.4, HBA 3, HBD 1, PSA 35.58, QED 0.32
Compound (SMILES): N[C@H]1CN[C@H](C(=O)N2Cc3ccccc3C2)C1
InChIKey: CBRFIYYAVQBBMO-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 231.3, ALogP 0.22, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): O=C([C@@H]1C[C@@H](NCc2ccccc2)CN1)N1Cc2ccccc2C1
InChIKey: BCZDZAZLTVKVSQ-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 321.42, ALogP 2.05, HBA 3, HBD 2, PSA 44.37, QED 0.91
Compound (SMILES): O=C([C@@H]1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)CN1)N1Cc2ccccc2C1
InChIKey: IJJMFWDKXXPQOS-FTJBHMTQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 411.55, ALogP 3.96, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): O=C([C@@H]1C[C@@H](Nc2ccc3ccccc3c2)CN1)N1Cc2ccccc2C1
InChIKey: WFOFPRCEEYVLCT-YADHBBJMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 357.46, ALogP 3.52, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Nc1c(-c2ccccc2)cnc2c(Br)cnn12
InChIKey: MLSGEOALWRYKSO-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 289.14, ALogP 2.74, HBA 4, HBD 1, PSA 56.21, QED 0.75
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2N)cc1
InChIKey: VFRREYJAZLPDHS-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 319.16, ALogP 2.75, HBA 5, HBD 1, PSA 65.44, QED 0.79
Compound (SMILES): Nc1ccc(-c2cnc3c(Br)cnn3c2N)cc1
InChIKey: LXQULVNWIZYFAO-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 2.32, HBA 5, HBD 2, PSA 82.23, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(Br)cnn4c3N)cc2)c1
InChIKey: GXRCQVMXTRWVSJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 437.3, ALogP 4.69, HBA 5, HBD 3, PSA 97.34, QED 0.43
Compound (SMILES): Nc1c(-c2ccc(NC(=O)c3ccccc3)cc2)cnc2c(Br)cnn12
InChIKey: BABGZNRUCJIMKF-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 408.26, ALogP 3.99, HBA 5, HBD 2, PSA 85.31, QED 0.54