lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: KAHFZGUOPFFVHW-OYRHEFFESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 526.53, ALogP 5.19, HBA 5, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: KAHFZGUOPFFVHW-MEMLXQNLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 526.53, ALogP 5.19, HBA 5, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccc(Cl)c3F)CC2)CC1
InChIKey: JOQJONDKZULBPP-BGYRXZFFSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccc(Cl)c3F)CC2)CC1
InChIKey: JOQJONDKZULBPP-MXVIHJGJSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(Cl)cc3F)CC2)CC1
InChIKey: DGLBBHYIYLVQGF-OYRHEFFESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3F)CC2)CC1
InChIKey: DGLBBHYIYLVQGF-MEMLXQNLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cc(Cl)ccc3F)CC2)CC1
InChIKey: NSNRTJGFOUKUCV-OYRHEFFESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OCC4CC4)CC3)CC2)cc1OC
InChIKey: HBVMKSZWZCERSH-ZRZAMGCNSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 529.7, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OCC3CC3)CC2)CC1
InChIKey: HQURDNFFLCLLLC-ZRZAMGCNSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 534.12, ALogP 4.55, HBA 6, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCN(c3ccccc3OCC3CC3)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: BQRCXSWHZYCROY-SZPZYZBQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 522.09, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)CC2)CC1
InChIKey: OCDNDDLEORDHLQ-PSWAGMNNSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 471.67, ALogP 4.03, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)CC2)CC1
InChIKey: OCDNDDLEORDHLQ-RQNOJGIXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.67, ALogP 4.03, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccnc3)CC2)CC1
InChIKey: XOZBPBSXMJMBOL-OYRHEFFESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 458.63, ALogP 3.28, HBA 6, HBD 1, PSA 74.77, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccnc3)CC2)CC1
InChIKey: XOZBPBSXMJMBOL-MEMLXQNLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 458.63, ALogP 3.28, HBA 6, HBD 1, PSA 74.77, QED 0.69
Compound (SMILES): COc1ccncc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: KCWSSYYCEGZXTI-OYRHEFFESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 488.65, ALogP 3.29, HBA 7, HBD 1, PSA 84, QED 0.61
Compound (SMILES): COc1ccncc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: KCWSSYYCEGZXTI-MEMLXQNLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 488.65, ALogP 3.29, HBA 7, HBD 1, PSA 84, QED 0.61
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cnc(Cl)c(Br)c3)CC2)CC1
InChIKey: LASDMXNHWPCZMK-KDURUIRLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 571.97, ALogP 4.7, HBA 6, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cnc(Cl)c(Br)c3)CC2)CC1
InChIKey: LASDMXNHWPCZMK-WGSAOQKQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 571.97, ALogP 4.7, HBA 6, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 27677.7 nM (pChEMBL 4.559999942779541)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1F
InChIKey: LHAHTHILLRCRBM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 activity
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 471.58, ALogP 7.01, HBA 4, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): CCCN(CCC)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: HFWOWAKTWKSIBL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells measured as stimulation of luciferase reporter gene activity by cotransfection assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 312.34, ALogP 4.17, HBA 2, HBD 1, PSA 36.1, QED 0.9
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)F)ccc2[nH]1
InChIKey: PIEJFKYQUZWPRV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.24, ALogP 3.88, HBA 2, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)(F)Cl)ccc2[nH]1
InChIKey: GNGVFMOKCYNONK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.69, ALogP 4.45, HBA 2, HBD 1, PSA 36.1, QED 0.6
Compound (SMILES): CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: MZELXAYIZFSQPF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.22, ALogP 3.55, HBA 2, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): CCCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: CWFIGPZKUGSTDW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.28, ALogP 4.33, HBA 2, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): CCCCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: WJQSBUBHFPBEBS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.31, ALogP 4.72, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CC(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: UORGJVLZISAFQQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.28, ALogP 4.32, HBA 2, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): CC(C)(C)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: SSCNATXKRJIYOP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.33, ALogP 4.96, HBA 2, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): CC(C)(C)CCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: HXTATRHJVMMNPI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.36, ALogP 5.35, HBA 2, HBD 1, PSA 36.1, QED 0.71
Compound (SMILES): CCC(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: RGHUVUPNSICPDI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.31, ALogP 4.71, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: ISVCAFNMNCASTQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.23, ALogP 4.18, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CCCl)CC(F)(F)F)ccc2[nH]1
InChIKey: SELMPKRPYFWUEW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.7, ALogP 4.15, HBA 2, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(Cl)Cl)CC(F)(F)F)ccc2[nH]1
InChIKey: FJYYODGEBOQVOI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.14, ALogP 4.72, HBA 2, HBD 1, PSA 36.1, QED 0.59
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CCC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: JKCIMYYCDWBLIR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.25, ALogP 4.87, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)C(F)(F)F)ccc2[nH]1
InChIKey: OAGSIVDGPGETCO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.23, ALogP 5.11, HBA 2, HBD 1, PSA 36.1, QED 0.67
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CCO)CC(F)(F)F)ccc2[nH]1
InChIKey: PFPIAAVBEPSGTQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.25, ALogP 2.91, HBA 3, HBD 2, PSA 56.33, QED 0.83
Compound (SMILES): O=c1ccc2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: FWWVTQIQPUIKFW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 324.22, ALogP 3.46, HBA 2, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12
InChIKey: VGAKCOHWSSQOBR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.25, ALogP 3.77, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CCc1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12
InChIKey: VEVDGOPJKLREFE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.28, ALogP 4.02, HBA 2, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): CCCc1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12
InChIKey: CFNJVXQDHLLLEQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.31, ALogP 4.41, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): CC(C)c1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12
InChIKey: VXYMFUUOLVWDBC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.31, ALogP 4.58, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): O=c1cc(C(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: JGNFLKAWLFBPNJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.23, ALogP 4.4, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): O=c1cc(Cl)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: DHGDSKLRFDOJEF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.67, ALogP 4.11, HBA 2, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): O=c1cc(Br)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: OVFZJKAKVGZHJD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.12, ALogP 4.22, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): COc1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12
InChIKey: BTROHMUXWYCPAN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.25, ALogP 3.47, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): O=c1cc(O)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: SMMFLUXSBYESHE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 340.22, ALogP 3.16, HBA 3, HBD 2, PSA 56.33, QED 0.84
Compound (SMILES): C[C@@H](N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1)C(F)(F)F
InChIKey: SUBOLNIDKQTFIM-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.25, ALogP 4.87, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): C[C@H](N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1)C(F)(F)F
InChIKey: SUBOLNIDKQTFIM-ZETCQYMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.25, ALogP 4.87, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): C[C@H](CCl)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: AUIQVMLZIOYPBH-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.72, ALogP 4.54, HBA 2, HBD 1, PSA 36.1, QED 0.62
Compound (SMILES): C[C@@H](CCl)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: AUIQVMLZIOYPBH-QMMMGPOBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.72, ALogP 4.54, HBA 2, HBD 1, PSA 36.1, QED 0.62
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(N(CC(C)C)CC(F)(F)F)cc12
InChIKey: OOOLNPUNGQAGSY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 3.86, HBA 2, HBD 1, PSA 36.1, QED 0.93
Compound (SMILES): COCc1c2c(c(C[C@@H](C)N)c3c1OCC3)OCC2
InChIKey: VDHZRXVDGRXINI-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Agonist activity at 5HT2C receptor expressed in rat SR3T3 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 263.34, ALogP 1.59, HBA 4, HBD 1, PSA 53.71, QED 0.9
Compound (SMILES): COCCOCc1c2c(c(C[C@@H](C)N)c3c1OCC3)OCC2
InChIKey: LSJOUYHVPXKFHU-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Agonist activity at 5HT2C receptor expressed in rat SR3T3 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 307.39, ALogP 1.61, HBA 5, HBD 1, PSA 62.94, QED 0.78
Compound (SMILES): C[C@@H](N)Cc1c2c(c(COCC(=O)Oc3ccccc3)c3c1OCC3)OCC2
InChIKey: IYCCUZBPGUYMNP-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Agonist activity at 5HT2C receptor expressed in rat SR3T3 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 383.44, ALogP 2.57, HBA 6, HBD 1, PSA 80.01, QED 0.58
Compound (SMILES): Cc1noc(Cc2c3c(c(C[C@@H](C)N)c4c2OCC4)OCC3)n1
InChIKey: WBYWETHMETVDKR-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Agonist activity at 5HT2C receptor expressed in rat SR3T3 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 315.37, ALogP 1.73, HBA 6, HBD 1, PSA 83.4, QED 0.92
Compound (SMILES): Cc1noc(Cc2c3ccoc3c(C[C@@H](C)N)c3ccoc23)n1
InChIKey: UNRRKECLBBYMNW-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Agonist activity at 5HT2C receptor expressed in rat SR3T3 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 311.34, ALogP 3.35, HBA 6, HBD 1, PSA 91.22, QED 0.62
Compound (SMILES): C[C@@H](N)[C@H](O)c1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: KVNVBZLTIQWYEK-KBUNVGBDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Agonist activity at 5HT2C receptor expressed in rat SR3T3 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 314.18, ALogP 1.7, HBA 4, HBD 2, PSA 64.71, QED 0.87
Compound (SMILES): COc1cccc(OC)c1-c1cccc(CCN(C)C)c1
InChIKey: KEZANYAKTRIHDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to rat 5HT1A
Measurement: Ki = 4826 nM (pChEMBL 5.320000171661377)
Descriptors: MW 285.39, ALogP 3.47, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-OSRDXIQISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(C)cc1)N2
InChIKey: YUMUSCBAOZYAIX-BARDWOONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK293 cells
Measurement: Ki = 11.47 nM (pChEMBL 7.940000057220459)
Descriptors: MW 259.35, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(I)cc1)N2
InChIKey: IBOZZWGMZPMXBO-RQJABVFESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK293 cells
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): C=Cc1ccc([C@@H]2C[C@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1
InChIKey: KHYFCJWXLVZFLY-QXSJWSMHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK293 cells
Measurement: Ki = 10.09 nM (pChEMBL 8)
Descriptors: MW 271.36, ALogP 2.73, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): C#Cc1ccc([C@@H]2C[C@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1
InChIKey: TYFSSZYOVLRLQK-QXSJWSMHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK293 cells
Measurement: Ki = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 269.34, ALogP 2.06, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): CCCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1N
InChIKey: IYTDSNSLAQHLJL-XIRDDKMYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 318.46, ALogP 3.14, HBA 4, HBD 1, PSA 47.72, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3cccc(C)c3)CN1CC2
InChIKey: RQVOZSFAHBOBFK-AABGKKOBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 352.48, ALogP 3.43, HBA 4, HBD 1, PSA 47.72, QED 0.92
Compound (SMILES): Cc1cc(SCc2nsc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OC(C)(C)C(=O)O
InChIKey: RJFFDLMVDVMUFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 468.52, ALogP 6.07, HBA 6, HBD 1, PSA 72.31, QED 0.42
Compound (SMILES): Cc1cc(SCc2nsc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1OC(C)(C)C(=O)O
InChIKey: LEZYIYZIYKDSJI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 484.52, ALogP 5.95, HBA 7, HBD 1, PSA 81.54, QED 0.4
Compound (SMILES): COc1ccc(N2Cc3cccc(C)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: WUJDPKNBJZMFGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.52, ALogP 4.27, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: LZKBNKKHNKAGAE-ZQWBWPFKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY2 receptor in KAN-TS cells by SPA assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1787.11
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: IHSIPKIMFQABOW-OBLSRVSHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human NPY1 receptor in SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1890.26
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: FEIUEMPBBZHTPR-OBLSRVSHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human NPY1 receptor in SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1890.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)O
InChIKey: HXSAWUQKNZJUNW-PMACEKPBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) DNA binding activity by electrophoretic mobility shift assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 503.45, ALogP 1.99, HBA 6, HBD 5, PSA 186.05, QED 0.29
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2
InChIKey: WQGDQGAFSDMBLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.43, ALogP 4.9, HBA 3, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(F)c3ccccc23)sc2c1CCCC2
InChIKey: WTBQHGKQMCKGNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.42, ALogP 5.04, HBA 3, HBD 1, PSA 52.89, QED 0.7
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIKey: OKFHWMLGUMHKFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.37, ALogP 3.75, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(F)cc2)sc2c1CCCC2
InChIKey: ONINFKOEYCCERZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 300.36, ALogP 3.89, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2
InChIKey: YVYPYORTKAIUGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.36, ALogP 3.89, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2Br)sc2c1CCCC2
InChIKey: UTVJDJGOECBNNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.26, ALogP 4.51, HBA 3, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): N#Cc1c(NC(=O)Cc2ccccc2)sc2c1CCCC2
InChIKey: XAECXGNGYGUEJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.39, ALogP 3.68, HBA 3, HBD 1, PSA 52.89, QED 0.94
Compound (SMILES): N#Cc1c(NC(=O)C2CCCCC2)sc2c1CCCC2
InChIKey: HABPUSRRADTLAQ-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 288.42, ALogP 4.02, HBA 3, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCCC1)C2
InChIKey: PRZGSWGFNRYBIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.61, ALogP 4.79, HBA 5, HBD 1, PSA 76.44, QED 0.58
Compound (SMILES): CN(C)CC(=O)N1CCc2c(sc(NC(=O)c3cccc4ccccc34)c2C#N)C1
InChIKey: LSFGNMVMIPYOAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.52, ALogP 3.47, HBA 5, HBD 1, PSA 76.44, QED 0.7
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(S(=O)(=O)c1ccccc1)C2
InChIKey: HEOQTGAUGMPJQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.58, ALogP 4.77, HBA 5, HBD 1, PSA 90.27, QED 0.46
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)C1CC1
InChIKey: KTBZRPANEUUZDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.49, ALogP 4.71, HBA 4, HBD 1, PSA 73.2, QED 0.69
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)c1cc[nH]n1
InChIKey: OHRSFHHDQNOOGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.49, ALogP 4.34, HBA 5, HBD 2, PSA 101.88, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCc3c2sc(NC(=O)c2cccc4ccccc24)c3C#N)cc1
InChIKey: KEHNOKLRUPVAGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 501.63, ALogP 5.38, HBA 6, HBD 1, PSA 90.27, QED 0.4
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2Cc1cccnc1
InChIKey: KVMVRGICOLXABJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.53, ALogP 5.37, HBA 5, HBD 1, PSA 69.02, QED 0.48
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2S(=O)(=O)c1ccccc1
InChIKey: WUNOOYDRKZKVLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.58, ALogP 5.17, HBA 5, HBD 1, PSA 90.27, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UUIVGJHXTSUZJO-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 420.47, ALogP 1.95, HBA 6, HBD 4, PSA 112.58, QED 0.36
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VKZVNFAGQVZFTI-RBBKRZOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.5, ALogP 2.3, HBA 5, HBD 3, PSA 94.56, QED 0.44
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(CC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VMWZNZVYBAZMKQ-UKILVPOCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.58, ALogP 3.33, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(CC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: KEGZCMGJDRKBBL-UKILVPOCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.61, ALogP 3.72, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: YIIFUMKWGPMPET-LADGPHEKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.52, ALogP 2.3, HBA 5, HBD 3, PSA 94.56, QED 0.31
Compound (SMILES): CC#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: LBHPINDOHXBHHL-UKILVPOCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.55, ALogP 2.69, HBA 5, HBD 3, PSA 94.56, QED 0.3
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JRRSWIJDZJXIAR-LADGPHEKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 488.59, ALogP 3.24, HBA 5, HBD 3, PSA 111.63, QED 0.38
Compound (SMILES): CCCCS(=O)(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: XDSDBWPXGOPPFL-UKILVPOCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.64, ALogP 2.8, HBA 6, HBD 3, PSA 128.7, QED 0.29
Compound (SMILES): COC(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: ZASAXMMLZWOHBG-RBBKRZOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.51, ALogP 2.44, HBA 6, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)NC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
InChIKey: IBWSLBQVCNZYSS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.51, ALogP 3.31, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): Cc1cc(Cc2cccc(C(=O)N[C@@H]3COC[C@@H]3C(=O)NO)c2)c2ccccc2n1
InChIKey: UNCGRKPTWVECFJ-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.45, ALogP 2.38, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NMHJSIJTDAPUMQ-RBBKRZOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.48, ALogP 2.77, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: CKGRNUKOQHVJOB-RBBKRZOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.48, ALogP 3.54, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1ccccn1
InChIKey: JGXHIVBAKQWZHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.79, ALogP 3.43, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1cccnc1
InChIKey: UWOUZWGUADFEJS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.79, ALogP 3.43, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1ccncc1
InChIKey: RDCNEJGSOLCHQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 326.79, ALogP 3.43, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CC1C=C2OCOC2=C(CCn2nccc2C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SWFNWUPRJMPYDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.85, ALogP 4.36, HBA 5, HBD 1, PSA 65.38, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1ccc(F)c(F)c1
InChIKey: NYXWBCCABNTOHP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.78, ALogP 4.31, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): COc1ccc(CCn2nccc2C(=O)Nc2ccc(Cl)cc2)cc1OC
InChIKey: JPFXCNWNCKMRRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.85, ALogP 4.05, HBA 5, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1cnoc1
InChIKey: VNEZUFFYPVNFQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.75, ALogP 3.02, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1noc2ccccc12
InChIKey: JNVJONNEWQUJDS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.17, HBA 5, HBD 1, PSA 72.95, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1c[nH]cn1
InChIKey: GLBKHCBIGFSSDN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.76, ALogP 2.75, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccnn1CCc1ccncc1
InChIKey: ZAMPINLTBPKGEY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 360.34, ALogP 3.79, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): CCc1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1
InChIKey: SWHBXSXTFLWDOB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 320.4, ALogP 3.34, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccnn1CCc1ccncc1
InChIKey: PPTQGESVTYQYST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.34, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1ccnn1CCc1ccncc1
InChIKey: JPYJLCWJVPPQLC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.34, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)Cl)c1)c1ccnn1CCc1ccncc1
InChIKey: ZYNVSINHORTDLH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.79, ALogP 3.94, HBA 5, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1
InChIKey: AGXYJGOJFCYJET-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 348.45, ALogP 4.07, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1
InChIKey: MXTUGQFJAIVHPO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 334.42, ALogP 3.9, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1ccnn1CCc1ccncc1
InChIKey: ZQMOJOUXEQJPKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 368.44, ALogP 4.44, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccnn1CCc1ccncc1
InChIKey: UJTNKVJVBJAUGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 384.44, ALogP 4.57, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccnn1CCc1ccncc1
InChIKey: XWEDFPBVINMQJO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 4.35, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccnn1CCc1ccncc1
InChIKey: UXBBSNXOJUJAHD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 343.39, ALogP 3.32, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccnn1CCc1ccncc1
InChIKey: PHQCLGWHZXXATF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 332.37, ALogP 2.65, HBA 5, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)c1ccnn1CCc1ccncc1
InChIKey: INNPANJJWBVKGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 2.65, HBA 5, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccnn1CCc1ccncc1
InChIKey: DJJYHZWDFKFCCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 394.78, ALogP 4.45, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1ccnn1CCc1ccncc1
InChIKey: LMEHSVKTVLMKTO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 394.78, ALogP 4.45, HBA 4, HBD 1, PSA 59.81, QED 0.7