lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccc(F)cc1
InChIKey: PTSBLEVOZNXZRN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 349.39, ALogP 4.05, HBA 5, HBD 0, PSA 47.26, QED 0.56
Compound (SMILES): C[C@H]1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1
InChIKey: NITXIOJXVVTKIJ-SFHVURJKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]-estradiol from human full length recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 473.59, ALogP 5.93, HBA 6, HBD 2, PSA 70, QED 0.33
Compound (SMILES): C[C@H](COc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)N1CCCC1
InChIKey: UQRWUYACRDDBAE-GOSISDBHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]-estradiol from human full length recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 473.59, ALogP 6.07, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: KBUGMQNMRSQRTJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 = 93200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 298.41, ALogP 1.59, HBA 4, HBD 1, PSA 72.63, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1
InChIKey: YLYLACPJBIYCIG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.41, ALogP 1.59, HBA 4, HBD 1, PSA 72.63, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCN2CCCCC2)cc1
InChIKey: ULOYRTLPVVJEDL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 312.44, ALogP 1.98, HBA 4, HBD 1, PSA 72.63, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(OCCN2CCCC2)cc1
InChIKey: WQLJPBOPKZHAAJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.48, ALogP 2.67, HBA 5, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1
InChIKey: VPGOIJNNBINLTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 369.49, ALogP 1.95, HBA 5, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1
InChIKey: IJEPZAMOGHEOQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 403.5, ALogP 3.06, HBA 5, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1
InChIKey: IQVVIQBOHYGJJG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.55, ALogP 2.87, HBA 5, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1
InChIKey: MUAFLZMNQWZFGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.39, ALogP 4.37, HBA 5, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1
InChIKey: KAXHDAWOICTJEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.5, ALogP 4.08, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): CCOC(=O)C1CCN(CCOc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)CC1
InChIKey: VJSHAKMNOPYPNJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.57, ALogP 2.85, HBA 7, HBD 2, PSA 114.04, QED 0.54
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: BTZSFZZGLMFUGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.49, ALogP 1.95, HBA 5, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: IRUWIVOYJKKKRQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.55, ALogP 2.87, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: RDFFJRALHWYQNP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.39, ALogP 4.37, HBA 5, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: PVYFWOMSMRCCRR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.5, ALogP 4.08, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: JACKXAFKSPMKCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.51, ALogP 2.34, HBA 5, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: FACGEBLWZYLRML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.53, ALogP 3.45, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@@H](NCCNC(=O)c1ccccc1)C2
InChIKey: UPSHGSHERZLKSV-BJWYYQGGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 345.44, ALogP 2.16, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1ccccc1)C2
InChIKey: UPSHGSHERZLKSV-OSYLJGHBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.44, ALogP 2.16, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): O=C1Nc2ccc(F)cc2C12CC(c1ccc(Br)cc1)=NN2
InChIKey: MQXIUZLBNOJAGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.19, ALogP 3.13, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): Cc1ccc(C2=NNC3(C2)C(=O)Nc2ccc(F)cc23)cc1
InChIKey: GSXNAWDOLGYTOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.32, ALogP 2.68, HBA 3, HBD 2, PSA 53.49, QED 0.85
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: ODNRLPHKNBBCKK-UAPYVXQJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 397.49, ALogP 3.91, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCC(Cc3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: ACKBCTLAXFJWPZ-LBZQVFOQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 410.52, ALogP 5.04, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: IRUJTELKGAIRCF-IRJFHVNHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 422.5, ALogP 3.78, HBA 4, HBD 1, PSA 59.37, QED 0.78
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: ITEOHYCIFGQEBA-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 458.55, ALogP 3.2, HBA 5, HBD 1, PSA 76.44, QED 0.71
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: WXOFSOBWUSNIIJ-SAABIXHNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 433.54, ALogP 3.33, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCC(Oc3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: KXXWXEBOCLSFEB-UAPYVXQJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 412.5, ALogP 4.63, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: TWTKUCSHDGYPHU-IRJFHVNHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.57, ALogP 3.32, HBA 4, HBD 1, PSA 52.65, QED 0.7
Compound (SMILES): CCOC(=O)N[C@H]1CC[C@H](CCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: IQAAMALQRNVNHH-XGAFWQRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.54, ALogP 4.52, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C(F)(F)F
InChIKey: JTCQWBUUHDIJSE-SHTZXODSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 452.35, ALogP 4.74, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: DIRKDNYXNPECEK-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 398.38, ALogP 4.2, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: MEEYWSYFAMXWHM-WKILWMFISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 434.43, ALogP 3.61, HBA 4, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: MXIKBLWWYRRRQW-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.41, ALogP 4.59, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl
InChIKey: GPPJWWMREQHLQT-BHQIMSFRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: QNTHRQYZEIGUHC-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.42, ALogP 4.38, HBA 3, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): CCN(CC)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: CLYLEOXSUSFWBW-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 455.47, ALogP 5.12, HBA 3, HBD 1, PSA 38.82, QED 0.62
Compound (SMILES): NC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: PYTQKUTVNQGNKV-SHTZXODSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.37, ALogP 3.73, HBA 3, HBD 2, PSA 61.6, QED 0.79
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccccc3)CC2)CC1
InChIKey: JLNHYHADCFCEMM-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 358.53, ALogP 3.03, HBA 3, HBD 1, PSA 38.82, QED 0.88
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccccc3Cl)CC2)CC1
InChIKey: XDNZBXLKJAIAEY-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.98, ALogP 3.68, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3)CC2)CC1
InChIKey: YSBQONTVTTYPQN-UAPYVXQJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 392.98, ALogP 3.68, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: UKTPIKKOBBTSDN-UAPYVXQJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.98, ALogP 3.68, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: JLOYRWNVJPTEPM-SAABIXHNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): COc1ccc(-c2c(=O)ncn3nc(Sc4ccccc4)ccc23)cc1
InChIKey: YYQVWVIXANHAAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.43, ALogP 3.92, HBA 6, HBD 0, PSA 56.49, QED 0.55
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccc(Cl)c(Cl)c1
InChIKey: AGQUYTBMSDTCRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.29, ALogP 5.21, HBA 5, HBD 0, PSA 47.26, QED 0.47
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1c(F)cccc1C(F)(F)F
InChIKey: XMBLHMXQDVBZKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.39, ALogP 5.07, HBA 5, HBD 0, PSA 47.26, QED 0.44
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1c(F)cccc1F
InChIKey: AICUJWQOAAPVKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 367.38, ALogP 4.19, HBA 5, HBD 0, PSA 47.26, QED 0.54
Compound (SMILES): CCc1ccccc1Sc1ccc2c(-c3c(Cl)cccc3Cl)c(=O)ncn2n1
InChIKey: QDMADPOVSXTYKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 428.34, ALogP 5.78, HBA 5, HBD 0, PSA 47.26, QED 0.41
Compound (SMILES): Cc1ccc(C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)Cc2cc(C)c3[nH]ncc3c2)nc1
InChIKey: BFYVDPGLTOOFNJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 522.65, ALogP 5.33, HBA 4, HBD 2, PSA 94.22, QED 0.36
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc(CO)cn2)cc2cn[nH]c12
InChIKey: KOPBHMDKKLEDAD-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 538.65, ALogP 4.51, HBA 5, HBD 3, PSA 114.45, QED 0.32
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc(C=O)cn2)cc2cn[nH]c12
InChIKey: DGLCQJOSRUUFHF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 536.64, ALogP 4.83, HBA 5, HBD 2, PSA 111.29, QED 0.33
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc(CN3CCCCC3)cn2)cc2cn[nH]c12
InChIKey: VCAWQPVISZKOIS-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 605.79, ALogP 6.01, HBA 5, HBD 2, PSA 97.46, QED 0.26
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2ccccn2)cc2cn[nH]c12
InChIKey: KTPUQSUFFOWMFC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.62, ALogP 5.23, HBA 4, HBD 2, PSA 94.74, QED 0.33
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2cn[nH]c12
InChIKey: HYLCZFDYURFPAG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 509.61, ALogP 4.77, HBA 4, HBD 3, PSA 106.25, QED 0.36
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2cn[nH]c12
InChIKey: XCCHLDYKKZLVEC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 510.6, ALogP 5.2, HBA 5, HBD 2, PSA 103.45, QED 0.38
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(Br)n2)cc2cn[nH]c12
InChIKey: WMDGAMLPNNVJHK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 588.51, ALogP 5.53, HBA 4, HBD 3, PSA 106.25, QED 0.27
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(Br)n2)cc2cn[nH]c12
InChIKey: CPXKATNSXAJTHU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 589.49, ALogP 5.96, HBA 5, HBD 2, PSA 103.45, QED 0.28
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc3ccccc3n2)cc2cn[nH]c12
InChIKey: WCQMLBNYZPHMHN-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 559.67, ALogP 5.93, HBA 4, HBD 3, PSA 106.25, QED 0.25
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc3ccccc3n2)cc2cn[nH]c12
InChIKey: VDCXGJLJVRTRJB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 560.66, ALogP 6.35, HBA 5, HBD 2, PSA 103.45, QED 0.26
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc3ccccc3cn2)cc2cn[nH]c12
InChIKey: LPRVGURBXRUWCY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.67, ALogP 5.93, HBA 4, HBD 3, PSA 106.25, QED 0.25
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc3ccccc3cn2)cc2cn[nH]c12
InChIKey: BOVHPYCITWCKTH-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 560.66, ALogP 6.35, HBA 5, HBD 2, PSA 103.45, QED 0.26
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(-c3ccccc3)n2)cc2cn[nH]c12
InChIKey: QLRQZSMAMXAVSB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 585.71, ALogP 6.44, HBA 4, HBD 3, PSA 106.25, QED 0.21
Compound (SMILES): Cc1cccc(C(Cc2cc(C)c3[nH]ncc3c2)NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)n1
InChIKey: AUZLOKAXTQLSIP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 523.64, ALogP 5.08, HBA 4, HBD 3, PSA 106.25, QED 0.34
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(CO)ccn2)cc2cn[nH]c12
InChIKey: DJOXYUXNVWJCNJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 540.62, ALogP 4.69, HBA 6, HBD 3, PSA 123.68, QED 0.33
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C=O)ccn2)cc2cn[nH]c12
InChIKey: KNIQJRWXQKXCBT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 538.61, ALogP 5.01, HBA 6, HBD 2, PSA 120.52, QED 0.33
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: SCGVVJKHPNMMJC-VQHVLOKHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in african green monkey COS1 cells after 1 day by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.98, ALogP 5.22, HBA 7, HBD 1, PSA 103.82, QED 0.27
Compound (SMILES): C=CCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LBJFMELQLNDMGE-JYVVQSDUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 524.79, ALogP 7.45, HBA 4, HBD 1, PSA 63.6, QED 0.24
Compound (SMILES): C=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)c1ccc(CNC(=O)CNCC(=O)NCCNS(=O)(=O)c2cccc3cnccc23)cc1)C(N)=O
InChIKey: IXFYKEMEPQAUKU-CCUSMBMVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1051.29
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: ZNHOGEYKWPVSOO-DYIKCSJPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 919.13, ALogP -3.51, HBA 13, HBD 15, PSA 409.5, QED 0.02
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c1CC(O)CC2
InChIKey: IQPMSDJIRGAEEF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 384.79, ALogP 4.85, HBA 2, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SPXFAUXQZWJGCJ-ZWKOTPCHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 2.51, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1
InChIKey: ZABQVUZXDYHZPO-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 257.29, ALogP 0.93, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1
InChIKey: IQIYWEWUYQHYOE-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.32, ALogP 0.94, HBA 4, HBD 1, PSA 82.43, QED 0.89
Compound (SMILES): CC(C)CC(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: XCXDAEWFUWZUBU-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.3, ALogP 0.66, HBA 3, HBD 1, PSA 73.2, QED 0.78
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cc(Cl)ccc3Cl)CC2)CC1
InChIKey: ZOFQSWIVLXQEOJ-SAABIXHNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: FUTLCWMQHXZFBX-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)CC1
InChIKey: HEXCASWJNLTLBO-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)CCCCCCC
InChIKey: NYZFADNSXWSJDZ-PPEFQKSUSA-N
Target: Sphingolipid delta(4)-desaturase DES1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15121
Assay: Inhibition of Des1 in human HCT116 cells assessed as formation of CerC6NBD from dhCerC6NBD after 4 hrs by HPLC-FD analysis
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 427.74, ALogP 7.38, HBA 3, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)C(C)(C)C
InChIKey: UAOVJHCCALTSRX-BONDDZEJSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of aCDase using RBM14C12 as substrate after 1 hr by HPLC-FD analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 385.66, ALogP 6.07, HBA 3, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cc1cccc(-n2nccc2-c2ccc3ncn(C)c(=O)c3c2)n1
InChIKey: OWIYYKSTVQMPLM-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 317.35, ALogP 2.49, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): C=Cn1cnc2ccc(-c3ccnn3-c3cccc(C)n3)cc2c1=O
InChIKey: HDAOYJBJKHMXID-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 in mouse NIH/3T3 cells by smad binding element reporter based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 329.36, ALogP 3.05, HBA 6, HBD 0, PSA 65.6, QED 0.58
Compound (SMILES): Cc1cccc(-n2ncc(C)c2-c2ccc3ncn(C)c(=O)c3c2)n1
InChIKey: WRRBXVWTRLBKNK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 in mouse NIH/3T3 cells by smad binding element reporter based assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 331.38, ALogP 2.8, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cc1cccc(-n2nc(C)cc2-c2ccc3ncn(C)c(=O)c3c2)n1
InChIKey: MXPCSPZWJDZMDL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 in mouse NIH/3T3 cells by smad binding element reporter based assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 331.38, ALogP 2.8, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cc1cccc(-n2ncc(C)c2-c2ccc3nc[nH]c(=O)c3c2)n1
InChIKey: LEONGETUBMSWJY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 in mouse NIH/3T3 cells by smad binding element reporter based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 317.35, ALogP 2.79, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): CCc1cc(-c2ccc3ncn(C)c(=O)c3c2)n(-c2cccc(C)n2)n1
InChIKey: VJMHEUYXAZSMMN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 in mouse NIH/3T3 cells by smad binding element reporter based assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 345.41, ALogP 3.05, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cc1cccc(-n2nccc2-c2ccc3nc[nH]c(=O)c3c2)n1
InChIKey: QJNPMPKTEIRZQN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 in mouse NIH/3T3 cells by smad binding element reporter based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 303.32, ALogP 2.48, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): CCc1cnn(-c2cccc(C)n2)c1-c1ccc2nc[nH]c(=O)c2c1
InChIKey: NRDQOTCLIZWXMH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 in mouse NIH/3T3 cells by smad binding element reporter based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 331.38, ALogP 3.04, HBA 5, HBD 1, PSA 76.46, QED 0.63
Compound (SMILES): CCn1cnc2ccc(-c3ccnn3-c3cccc(C)n3)cc2c1=O
InChIKey: SVYUNLDRUFJWNV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 in mouse NIH/3T3 cells by smad binding element reporter based assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.38, ALogP 2.97, HBA 6, HBD 0, PSA 65.6, QED 0.58
Compound (SMILES): Cc1cccc(-n2nc3c(c2-c2ccc4nc[nH]c(=O)c4c2)CCC3)n1
InChIKey: LJGUXIRWUQBCMY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 in mouse NIH/3T3 cells by smad binding element reporter based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 343.39, ALogP 2.97, HBA 5, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: KPWSJANDNDDRMB-QAQDUYKDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): Cc1cc(C)cc(Nc2cc(C)nc3nc(C(F)(F)F)nn23)c1
InChIKey: OINUBRUVZASSAQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 321.31, ALogP 3.81, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CCn1nc(-c2ccc(C(=O)OC)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: MFSAGTMHCKNNCQ-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 341.33, ALogP 0.31, HBA 9, HBD 0, PSA 108.97, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(N3CCN(C(=O)C4CCCCC4)CC3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: CLJWLZOKIOKORQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.67, ALogP 5.47, HBA 6, HBD 0, PSA 58.56, QED 0.49
Compound (SMILES): CCOc1ccccc1CN1CCc2nc3cc(C(C)(C)C)nn3c(O)c2C1
InChIKey: COULAVLDMWPPTB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 380.49, ALogP 3.69, HBA 6, HBD 1, PSA 62.89, QED 0.75
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1
InChIKey: BOJAXOHWYZMMKZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 519.98, ALogP 5.52, HBA 6, HBD 1, PSA 62.53, QED 0.38
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(c2cccs2)N2CCN(c3ccccc3)CC2)c1C
InChIKey: LOZZMOMMUQKBDU-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 487.69, ALogP 6.59, HBA 5, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCC(Cc3ccccc3)CC2)c1C
InChIKey: QYUQRGXIYNUYLQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 485.65, ALogP 6.65, HBA 5, HBD 1, PSA 58.37, QED 0.32
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc12
InChIKey: NLYAJWBXKKMDFW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 489.52, ALogP 5.36, HBA 8, HBD 0, PSA 85.22, QED 0.24
Compound (SMILES): COc1cc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc(OC)c1OC
InChIKey: FXAACWMPVQEXMR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 420.49, ALogP 4.83, HBA 6, HBD 1, PSA 69.68, QED 0.5
Compound (SMILES): Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)CCc3ccccc3)cc2)n1
InChIKey: ZPWUTBCALSFPJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.51, ALogP 4.7, HBA 5, HBD 2, PSA 70.15, QED 0.6
Compound (SMILES): O=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(C(F)(F)F)cc1
InChIKey: HJNQYIKLYITOGQ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 396.48, ALogP 5.11, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1
InChIKey: CHKCMNYNCPRLNW-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 492.91, ALogP 5.81, HBA 6, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1
InChIKey: HKNNPGWJKJDXCN-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 11682 nM (pChEMBL 4.929999828338623)
Descriptors: MW 476.91, ALogP 6.11, HBA 5, HBD 1, PSA 59.29, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1
InChIKey: ZGEHZPOONRJVHB-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 472.45, ALogP 5.3, HBA 7, HBD 1, PSA 78.27, QED 0.44