lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc([N+](=O)[O-])c1O
InChIKey: CWOXUSIEQFFVBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 245.19, ALogP 1.74, HBA 6, HBD 1, PSA 120.18, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)N(C)[C@H](C)[C@@H](O)c2ccccc2)cc1
InChIKey: ROYBIKVDUMXYAE-CXAGYDPISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 314.39, ALogP 3.28, HBA 3, HBD 2, PSA 61.8, QED 0.89
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3C)n2C)n(CC)c1=O
InChIKey: MOKFNCWYQXNBBY-ZRDIBKRKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 382.46, ALogP 2.73, HBA 7, HBD 0, PSA 71.05, QED 0.68
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3OC)n2C)n(CC)c1=O
InChIKey: CHBQGXAYJRZXCQ-ZRDIBKRKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.46, ALogP 2.13, HBA 9, HBD 0, PSA 89.51, QED 0.59
Compound (SMILES): N#CC(C#N)=C(O)c1cc(O)c(O)c(O)c1
InChIKey: VSCANEKTHPFSLU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 218.17, ALogP 1.12, HBA 6, HBD 4, PSA 128.5, QED 0.32
Compound (SMILES): COc1ccc(-c2[nH]c3nccnc3c2CC2CC2)cc1
InChIKey: JREMEPDATDYPDA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 279.34, ALogP 3.59, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CCCCCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12
InChIKey: OCQOWMWCDNLMCO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 5.15, HBA 3, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: WVRIVHWJJWXSTM-VMPITWQZSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 218.17, ALogP 1.59, HBA 4, HBD 1, PSA 104.23, QED 0.36
Compound (SMILES): Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl
InChIKey: ASCMECNMFUDJPQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to displace [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 from in cerebral cortex synaptic membranes
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 227.61, ALogP 0.16, HBA 5, HBD 3, PSA 101.11, QED 0.44
Compound (SMILES): O=c1[nH]c2cc(Cl)c(-n3cnnc3)cc2c(=O)n1O
InChIKey: NROYJBQQKRDBOW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to displace [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 from in cerebral cortex synaptic membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 279.64, ALogP 0.16, HBA 7, HBD 2, PSA 105.8, QED 0.62
Compound (SMILES): c1ccc(-c2cccc(CN3CCN(c4cccc5ccoc45)CC3)c2)cc1
InChIKey: KVZSNZYKLPCLCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 368.48, ALogP 5.42, HBA 3, HBD 0, PSA 19.62, QED 0.48
Compound (SMILES): Cc1cccc(-c2cccc(CN3CCN(c4cccc5nc(O)oc45)CC3)c2)c1
InChIKey: GSLQHAXMHUNKAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 399.49, ALogP 4.83, HBA 5, HBD 1, PSA 52.74, QED 0.53
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(Cc3ccccn3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: XUGHCVWAIHDURA-KADXFBGESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 734.56, ALogP 7.74, HBA 6, HBD 0, PSA 81.58, QED 0.14
Compound (SMILES): CN(C(=O)Nc1ccc(Oc2ccccc2)cc1)C(Cc1ccccc1)c1ccccc1
InChIKey: HYZNDDWYTHIDIO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.53, ALogP 6.93, HBA 2, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: UNTOMAYRJHGHHU-WBAJSIRJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 691.49, ALogP 8.33, HBA 7, HBD 1, PSA 83.19, QED 0.13
Compound (SMILES): CO/N=C(\CN(CCF)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NXAMGJRLSKEHIL-IBNRHXGOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 709.48, ALogP 8.28, HBA 7, HBD 1, PSA 83.19, QED 0.12
Compound (SMILES): CNCCCCC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: DOGHEWNEANTARQ-ZJFWYQNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 700.92, ALogP 3.06, HBA 9, HBD 7, PSA 194.77, QED 0.1
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3OC)n2C)n(CC)c1=O
InChIKey: JZBGORFEKBLOPF-ZRDIBKRKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.46, ALogP 2.43, HBA 8, HBD 0, PSA 80.28, QED 0.64
Compound (SMILES): CC(C(=O)O)c1cc(O)c2c(c1)CCc1ccccc1C2=O
InChIKey: NTAPIDGZYXWUBJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of rabbit lens aldose reductase.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 296.32, ALogP 2.91, HBA 3, HBD 2, PSA 74.6, QED 0.89
Compound (SMILES): O=C(O)Cc1ccc2c(c1)OCc1ccccc1C2=O
InChIKey: PYIHCGFQQSKYBO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of rabbit lens aldose reductase.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 268.27, ALogP 2.44, HBA 3, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(=O)n(CC(=O)OC)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AXOFNMUYIHBQIG-HSMZZXILSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 749.52, ALogP 7.18, HBA 9, HBD 0, PSA 98.37, QED 0.09
Compound (SMILES): C(/C=C/c1ccccc1)=C\OCC1CCN(Cc2ccccc2)CC1
InChIKey: WJLATVOFFJQTEJ-BTSJBCBBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 333.48, ALogP 5.14, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(/C=C/COCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DDIJOHSTGKDAKN-QPJJXVBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.46, ALogP 5.65, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): Oc1ccc(-c2cc3[nH]ccnc-3n2)cc1
InChIKey: DCTYSUJRBPLBJT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 211.22, ALogP 2.28, HBA 3, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): Fc1ccc(/C=C/COCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: GDNADCXFLBULNM-QPJJXVBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.45, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): c1ccc(CCCOCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: CSHFTPUNJFOMTD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 323.48, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): Fc1ccc(C#CCOCCC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: URDHIIFLGMSALF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 365.49, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CCCCCC(O)/C=C/[C@H]1CCC[C@@](O)(CC(=O)[O-])C1.[Na+]
InChIKey: POWZRWSNAPCHCL-MYZDPTDRSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for inhibitory activity against LTB4 receptor in human neutrophil membranes using [3H]- LTB4 as radioligand
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.4, ALogP 2.88, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)/C(=N/c1ccc(Cc2ccccc2)cc1)NC#N
InChIKey: UFHMTJXWLIGFEQ-NTKDMRAZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.51, ALogP 4.39, HBA 3, HBD 2, PSA 71.65, QED 0.28
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)/C(S)=N/c1ccc(Oc2ccccc2)cc1
InChIKey: STIBHVPGYKOMEZ-VGOFRKELSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.52, ALogP 5.45, HBA 3, HBD 2, PSA 45.06, QED 0.33
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CC(=O)NCCOC)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: AXBSORLKLUGMEI-OUADDPIDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 806.62, ALogP 7.15, HBA 9, HBD 1, PSA 110.4, QED 0.07
Compound (SMILES): CCNC(=O)Cn1c(=O)n(C2CCN(CC[C@@H](/C(CN(CC)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: XTUKHLMHDAVVDE-HAWKBGDOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 776.59, ALogP 7.53, HBA 8, HBD 1, PSA 101.17, QED 0.11
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CC(N)=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: LZETVSMMDKRIBU-UVIULGBXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 748.54, ALogP 6.88, HBA 8, HBD 1, PSA 115.16, QED 0.12
Compound (SMILES): COc1cc(OC)cc(-c2cc3[nH]ccnc-3n2)c1
InChIKey: KVKNGELEWHXDPA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 255.28, ALogP 2.59, HBA 4, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): Nc1nc(O)c2cc(N(C=O)Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: OYFOXROZYOPSDG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 467.44, ALogP 1.13, HBA 8, HBD 5, PSA 196.04, QED 0.27
Compound (SMILES): COc1ccc(-c2cc3[nH]ccnc-3n2)cc1
InChIKey: RZTAPHIWJINCIT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 225.25, ALogP 2.59, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=O)[C@@H](O)[C@H]1O
InChIKey: CWNMDMYGRVHXDR-KQYNXXCUSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 265.23, ALogP -1.77, HBA 9, HBD 3, PSA 136.38, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](C=O)[C@@H](O)[C@H]1O
InChIKey: BEUJWCPBFAHQSP-GCXDCGAKSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity towards purified recombinant human placental S-adenosyl-L-homocysteine hydrolase
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 263.26, ALogP -1.11, HBA 8, HBD 3, PSA 127.15, QED 0.59
Compound (SMILES): CC(C(=O)O)c1cc(O)c2c(=O)c3ccccc3ccc2c1
InChIKey: CYTFFERWWABCGA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of rabbit lens aldose reductase.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.31, ALogP 3.25, HBA 3, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): CC(C(=O)O)c1ccc2c(=O)c3ccccc3ccc2c1
InChIKey: CYCCNOGIPSEDOQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of rabbit lens aldose reductase.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 278.31, ALogP 3.54, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NC(=O)CC(NC(=O)c1ccc2nc(Cc3nc4cc(C(N)=O)ccc4[nH]3)n(C)c2c1)C(=O)O
InChIKey: QPQXBRNNVVOEQP-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 661.65, ALogP 1, HBA 11, HBD 5, PSA 245.53, QED 0.12
Compound (SMILES): CC(Cc1ccncc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: RGEGOFLLWVRBMG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 361.45, ALogP 4.97, HBA 3, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: VEJNSCPITNXOAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 398.36, ALogP 1.37, HBA 4, HBD 2, PSA 106.33, QED 0.59
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)N(C)c1ccc(Oc2ccccc2)cc1
InChIKey: SMKGLBKYGSZACT-WZONZLPQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 5.09, HBA 3, HBD 1, PSA 53.01, QED 0.64
Compound (SMILES): O=C(NCCCNCCCCNCCCNC(=O)c1cnc2cc(C(F)(F)F)ccc2c1O)c1cnc2cc(C(F)(F)F)ccc2c1O
InChIKey: KROMWPUSKUAGBQ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The compound was evaluated for inhibition of trypanothione reductase enzyme
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 680.65, ALogP 5.13, HBA 8, HBD 6, PSA 148.5, QED 0.07
Compound (SMILES): CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(O)c2c1
InChIKey: PPQUHGJMVMCXPI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.46, ALogP 1.6, HBA 8, HBD 5, PSA 178.97, QED 0.32
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12
InChIKey: PAFKTGFSEFKSQG-BLYLLKCRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.56, ALogP 5.81, HBA 3, HBD 1, PSA 38.05, QED 0.63
Compound (SMILES): c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: FRPJGTNLZNXQEX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Radioligand assay using 3[H] A-369508
Measurement: Ki = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 293.37, ALogP 2.28, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): c1cncc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1
InChIKey: ZQTBZBWXRRYDBT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 293.37, ALogP 2.28, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): CCCN(CCC)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1
InChIKey: NNXKPIFUBGDIBN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 327.48, ALogP 4.48, HBA 5, HBD 1, PSA 53.94, QED 0.81
Compound (SMILES): CCCCN(Cc1ccccc1)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1
InChIKey: QCSAJJQTHVVOBJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 389.55, ALogP 5.66, HBA 5, HBD 1, PSA 53.94, QED 0.54
Compound (SMILES): CCCCN(CCCC)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1
InChIKey: YDIVVGPEMJITAB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 355.53, ALogP 5.26, HBA 5, HBD 1, PSA 53.94, QED 0.67
Compound (SMILES): O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(=O)n1O
InChIKey: IMEHGFVLYXZUAZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to displace [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 from in cerebral cortex synaptic membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 257.59, ALogP 0.49, HBA 6, HBD 2, PSA 118.23, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: OKJSDNLDCTVRPM-YTCPBCGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue coagulation factor VII
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 725.84, ALogP 2.81, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): CCN(C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H](C)[C@@H](O)c1ccccc1
InChIKey: NMSZHGKEVPOYLK-WZONZLPQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 390.48, ALogP 5.45, HBA 3, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): CC(CC1CCCCC1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: VDNBNMMWEUVRCA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 366.51, ALogP 6.3, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CN(C(=O)Nc1ccc(Oc2ccccc2)cc1)C(C)(C)Cc1ccccc1
InChIKey: GJCYNDQJXSXCJR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 1307 nM (pChEMBL 5.880000114440918)
Descriptors: MW 374.48, ALogP 5.96, HBA 2, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@H]2c1ccncn1
InChIKey: OPZZGUYTLJJHBP-DCNGOEBQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 352.52, ALogP 4.88, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): NCc1ccc(CNC(=O)CCC(=O)NCc2ccc(CNC(=O)CCC(=O)NCc3ccc(CN)cc3)cc2)cc1
InChIKey: PKWZPPLXHJULQB-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 572.71, ALogP 2.03, HBA 6, HBD 6, PSA 168.44, QED 0.15
Compound (SMILES): CN(Cc1ccc(CN(C)C(=O)CCC(=O)NCc2ccc(CN)cc2)cc1)C(=O)CCC(=O)NCc1ccc(CN)cc1
InChIKey: JLFJBLLDESQVDQ-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 600.76, ALogP 2.71, HBA 6, HBD 4, PSA 150.86, QED 0.2
Compound (SMILES): CN(Cc1ccc(CN)cc1)C(=O)CCC(=O)NCc1ccc(CNC(=O)CCC(=O)N(C)Cc2ccc(CN)cc2)cc1
InChIKey: LNXQHZQZWQGPFV-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 600.76, ALogP 2.71, HBA 6, HBD 4, PSA 150.86, QED 0.2
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)CC(=O)NCc2ccc(CNC(=O)CC(=O)NCc3ccc(NC(=N)N)cc3)cc2)cc1
InChIKey: MKHBQTSGUUXUPV-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 600.68, ALogP 0.94, HBA 6, HBD 10, PSA 240.2, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1
InChIKey: HFBOFILREKLDAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 531.51, ALogP 2.66, HBA 5, HBD 3, PSA 135.43, QED 0.3
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(c3cncnc3)=CCC12
InChIKey: XMXLTCQVKKQCBG-PIXGCTNCSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.51, ALogP 4.79, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1
InChIKey: WDPUKCRMRKFUHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 517.48, ALogP 2.62, HBA 5, HBD 3, PSA 135.43, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: FAPMRBATVWJMAC-AAEUAGOBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.32, ALogP -0.4, HBA 5, HBD 4, PSA 132.8, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: YGHDNFVYGJKPGS-ZVZYQTTQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 421.45, ALogP -0.26, HBA 6, HBD 5, PSA 161.9, QED 0.31
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2c(F)c(F)cc(F)c2F)s1
InChIKey: WIPFLAIFCHZLJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 356.28, ALogP 0.99, HBA 6, HBD 2, PSA 115.04, QED 0.48
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1C
InChIKey: NUSQOCWUWFLVKD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human Corticotropin releasing factor receptor 1 tested at 6-12 doses
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 413.78, ALogP 6.42, HBA 4, HBD 1, PSA 41.05, QED 0.57
Compound (SMILES): CCCN(CCC)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1C
InChIKey: UAWBOJNWORVGBS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human Corticotropin releasing factor receptor 1 tested at 6-12 doses
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 401.77, ALogP 6.42, HBA 4, HBD 1, PSA 41.05, QED 0.58
Compound (SMILES): CC(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: HBYDKJCHUAGGDW-VJARNRFFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 506.56, ALogP -0.41, HBA 7, HBD 5, PSA 182.21, QED 0.22
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(C)C4=C(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: DIHBUCQZXPYHIZ-YMYWZCFKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 400.61, ALogP 4.5, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1
InChIKey: SDKLWMXBZVGUHI-BIYDSLDMSA-N
Target: Tryptase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRR2
Assay: Dissociation constant of compound was evaluated from its IC50 against tryptase at different concentrations
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 750.82, ALogP 0.46, HBA 10, HBD 8, PSA 266.02, QED 0.14
Compound (SMILES): COc1ccc(C/N=C(\N)NCCCN2CCCC2)cc1
InChIKey: CWTALOAQKPDLKW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 290.41, ALogP 1.59, HBA 3, HBD 2, PSA 62.88, QED 0.45
Compound (SMILES): N=C(NCCCN1CCCC1)NCc1ccc(C(F)(F)F)cc1
InChIKey: IYZCVXCJTRFHIU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 328.38, ALogP 2.81, HBA 2, HBD 3, PSA 51.15, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: YDIWBTHBSRYPDC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 480.76, ALogP 8.09, HBA 3, HBD 2, PSA 75.27, QED 0.22
Compound (SMILES): CCN1CCc2cc3ccccc3n2CC1
InChIKey: IVJKWFBLKKLOKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 214.31, ALogP 2.52, HBA 2, HBD 0, PSA 8.17, QED 0.71
Compound (SMILES): Clc1c2n(c3ccccc13)CCNCC2
InChIKey: UIEYJOPXJSOSFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 220.7, ALogP 2.44, HBA 2, HBD 1, PSA 16.96, QED 0.72
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(C1CCCCC1)C1CCCCC1
InChIKey: VDVNFOPJZDPHSZ-XXRHFDIKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.76, ALogP 6.55, HBA 3, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(N)=O
InChIKey: HLAREJIMNCKKSS-CENAJWRVSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1069.28
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: ZBUBVXKZVZISJZ-VJARNRFFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 506.56, ALogP -0.41, HBA 7, HBD 5, PSA 182.21, QED 0.22
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)OC1CCCCC1
InChIKey: HHVUFQYJOSFTEH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.38, ALogP 5.23, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(NC1CCCCC1)OCCCCCc1ccccc1
InChIKey: IGGTVXYIQRVVOP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.42, ALogP 4.46, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CCCCCCOC(=O)NC1CCCCC1
InChIKey: PXKAHSXZPDMGBF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 3755 nM (pChEMBL 5.420000076293945)
Descriptors: MW 227.35, ALogP 3.63, HBA 2, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): NCc1ccc(CNC(=O)CC(=O)NCc2ccc(CNC(=O)CC(=O)NCc3ccc(CN)cc3)cc2)cc1
InChIKey: ICJRTFAHVMZUFX-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 544.66, ALogP 1.25, HBA 6, HBD 6, PSA 168.44, QED 0.17
Compound (SMILES): CCCCCc1cccc(OC(=O)NC2CCCCC2)c1
InChIKey: WPPLZHKJDHDISE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 289.42, ALogP 4.84, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): O=C(O)Cc1ccccc1Nc1cc(Cl)ccc1Cl
InChIKey: JSJQNYIFLKCXRE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(O)Cc1ccccc1Nc1ccccc1
InChIKey: NJFCAWNKWPIBAG-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 227.26, ALogP 3.06, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(CC2CCCCC2)no1
InChIKey: ZXYZPBCEERTGTD-SVBPBHIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 609.62, ALogP 4.29, HBA 7, HBD 5, PSA 179.67, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCC(C)S(=O)(=O)NC(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: BQBOOAGSHGCIMD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 542.78, ALogP 7.42, HBA 6, HBD 2, PSA 102.96, QED 0.16
Compound (SMILES): Cc1c2n(c3ccccc13)CCNCC2
InChIKey: KLYUGHYJPCVJLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 200.28, ALogP 2.1, HBA 2, HBD 1, PSA 16.96, QED 0.69
Compound (SMILES): Cc1ccc(OC(=O)NC2CCCCC2)cc1
InChIKey: JILNDALVSVRTPX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 5421 nM (pChEMBL 5.269999980926514)
Descriptors: MW 233.31, ALogP 3.42, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCCC5CCNCC5)CC4)CCC3)CC2)cc1
InChIKey: DCRMWXPALBAKDE-QRRGNZNSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 726.92, ALogP 3.29, HBA 8, HBD 6, PSA 197.69, QED 0.13
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl
InChIKey: KGVXVPRLBMWZLG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of [3H]NCS-382 binding to CaMK2alpha (unknown origin)
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.15, ALogP 4.07, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(=O)NCCCCCC(=O)O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: NWUGPRIMAOZNPT-NBNRWQCGSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1147.38
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN=C(N)N)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: HPQZZQAVFGHPJM-QVCGFCSKSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1093.29
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)CC1CCCCC1
InChIKey: QLJSQRVXMOGBQC-AIUGTSNISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.6, ALogP 5.44, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1
InChIKey: SVYRDQWZFYWWGP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 9.66 nM (pChEMBL 8.020000457763672)
Descriptors: MW 377.31, ALogP 4.32, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C)C(=O)Nc2c(OC)cc(OC)cc2OC)n1
InChIKey: OTXIVEYOPBSPJI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 475.63, ALogP 5.36, HBA 8, HBD 1, PSA 100.39, QED 0.31
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C#N)C(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIKey: SXTOQJFHISQVRT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.7, ALogP 7.09, HBA 6, HBD 1, PSA 96.49, QED 0.26
Compound (SMILES): CC(=O)O[C@@H]1OCN(C(=O)C(NC(=O)OCc2ccccc2)C(C)C)[C@H]1Cc1ccccc1
InChIKey: NVKJQZDPANYIKB-WKJLPXBYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Tested for inhibitory activity against calpain
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.52, ALogP 3.25, HBA 6, HBD 1, PSA 94.17, QED 0.62
Compound (SMILES): O=c1[nH]/c(=C\c2nccs2)c(=O)[nH]/c1=C\c1ccc(OCCCc2cccnc2)cc1
InChIKey: KSNMKXIQIDGPRF-AXPXABNXSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 432.51, ALogP 1.58, HBA 6, HBD 2, PSA 100.73, QED 0.43
Compound (SMILES): NC(=O)[C@@H]1CCC=C[C@@H]1NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCc2cccc(N)c2)CCCCC1
InChIKey: YENDXPUMHXTISG-ZNZIZOMTSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 657.66, ALogP 2.33, HBA 8, HBD 7, PSA 232.4, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: SOFJJRPBXAMEKH-VJARNRFFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 506.56, ALogP -0.41, HBA 7, HBD 5, PSA 182.21, QED 0.22
Compound (SMILES): O=c1[nH]/c(=C\c2ccc(OCCCc3cccnc3)cc2)c(=O)[nH]/c1=C\c1ccccc1
InChIKey: XBDXMQVPUVWOOK-KHFFFTKUSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.49, ALogP 2.13, HBA 4, HBD 2, PSA 87.84, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: MSKLXFYLKBPTOT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 368.48, ALogP 3.03, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): COc1ccc(OC)c(CC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: IZXUSKSSBVZRAJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 368.48, ALogP 3.03, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=C(Br)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: YOMGNBYFVXLGMB-WJNXFHOPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 451.45, ALogP 4.49, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: BZYUBSZYWOCNCB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 338.45, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCCCCCN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)N(CC)CC)[C@@]2(C)CCC(=O)C=C12
InChIKey: HUYMZYOBXNGSJR-VQWWMEOXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 456.72, ALogP 6.06, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): CCCCCCCc1noc([C@H](CC)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)n1
InChIKey: QPPYOPLFBARXOD-PMACEKPBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 510.53, ALogP 3.37, HBA 7, HBD 4, PSA 163.88, QED 0.21
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: FASBWGGVZQWAOC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 353.42, ALogP 2.92, HBA 4, HBD 1, PSA 75.48, QED 0.64
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: SYBRGUHLESAOBM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 537.71, ALogP 6.39, HBA 8, HBD 1, PSA 100.39, QED 0.19
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2ccccc2)c1
InChIKey: KGKDDSYRBQOMLE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 295.38, ALogP 4.77, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(/C=C/c2ccccc2)cc1
InChIKey: ZIRRBYWLFVUSHK-VAWYXSNFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 3337 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.42, ALogP 5.28, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: PKAIJGXARQUEAV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.32, ALogP 3.77, HBA 2, HBD 1, PSA 32.34, QED 0.85