lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: FLJNXHSXVZGAJD-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 500.44, ALogP 4.93, HBA 9, HBD 0, PSA 87.22, QED 0.26
Compound (SMILES): C#CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: AJKXNAJTQXKDNY-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.35, ALogP 4.22, HBA 7, HBD 0, PSA 60.92, QED 0.47
Compound (SMILES): Cc1ccncc1CN(c1ccc(N2CCOCC2)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIKey: QNNZRJMQKNQSSS-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 605.23, ALogP 5.57, HBA 7, HBD 1, PSA 73.83, QED 0.3
Compound (SMILES): COc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1
InChIKey: METOGXWLPCJVRQ-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 551.7, ALogP 4.53, HBA 8, HBD 1, PSA 118.17, QED 0.39
Compound (SMILES): COc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
InChIKey: SUARYOFQUGTMDI-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 561.13, ALogP 5.31, HBA 7, HBD 1, PSA 94.38, QED 0.34
Compound (SMILES): COc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1
InChIKey: GQCGTFZJPSNMME-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 544.68, ALogP 4.79, HBA 7, HBD 1, PSA 94.38, QED 0.37
Compound (SMILES): O=C(O)/C=C1\CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2ccccc21
InChIKey: RFMGKJNJIRXRAF-UXBLZVDNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using D,L-glyceraldehyde as substrate after 10 mins by UV/VIS double spectrophotometric analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 383.35, ALogP 2.78, HBA 3, HBD 1, PSA 74.68, QED 0.65
Compound (SMILES): O=C(O)/C=C1\CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc21
InChIKey: ZWBWKYODEICDBB-UKTHLTGXSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using D,L-glyceraldehyde as substrate after 10 mins by UV/VIS double spectrophotometric analysis
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 397.37, ALogP 3.38, HBA 3, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): O=C(O)/C=C1\CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2ccccc21
InChIKey: LZDZXXPHCOCTTE-KPKJPENVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using D,L-glyceraldehyde as substrate after 10 mins by UV/VIS double spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.26, ALogP 3.26, HBA 3, HBD 1, PSA 74.68, QED 0.77
Compound (SMILES): O=C(O)/C=C1\CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc21
InChIKey: USXPBEVPOJUPFX-UKTHLTGXSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using D,L-glyceraldehyde as substrate after 10 mins by UV/VIS double spectrophotometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 374.37, ALogP 2.27, HBA 5, HBD 1, PSA 117.82, QED 0.5
Compound (SMILES): O=C(O)/C=C1\CN(Cc2ccccc2F)S(=O)(=O)c2ccccc21
InChIKey: OBIFESXQBVKXSC-UKTHLTGXSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using D,L-glyceraldehyde as substrate after 10 mins by UV/VIS double spectrophotometric analysis
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 347.37, ALogP 2.5, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(O)CC1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2ccccc21
InChIKey: JIYOUJVUEXKGMY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using D,L-glyceraldehyde as substrate after 10 mins by UV/VIS double spectrophotometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 385.36, ALogP 2.87, HBA 3, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): O=C(O)CC1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2ccccc21
InChIKey: DLNBXCYVDZWCQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using D,L-glyceraldehyde as substrate after 10 mins by UV/VIS double spectrophotometric analysis
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 467.39, ALogP 4.49, HBA 3, HBD 1, PSA 74.68, QED 0.67
Compound (SMILES): O=C(O)CC1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc21
InChIKey: AVNPCXVWJBWVNP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using D,L-glyceraldehyde as substrate after 10 mins by UV/VIS double spectrophotometric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 399.39, ALogP 3.47, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): O=C(O)CC1CN(Cc2ccccc2F)S(=O)(=O)c2ccccc21
InChIKey: ULNGYHJHACPBNK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using D,L-glyceraldehyde as substrate after 10 mins by UV/VIS double spectrophotometric analysis
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 349.38, ALogP 2.59, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): C[C@H](N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-ZETCQYMHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein, Galpha16 by cAMP accumulation assay
Measurement: EC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): C[C@@H](N)Cc1ccc2c(c1)OCO2
InChIKey: NGBBVGZWCFBOGO-SSDOTTSWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein, Galpha16 by cAMP accumulation assay
Measurement: EC50 = 11730 nM (pChEMBL 4.929999828338623)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): COc1cccc(C[C@H](C)N)c1
InChIKey: VEJWNIYARKAHFI-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein, Galpha16 by cAMP accumulation assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 165.24, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): COc1cccc(C[C@@H](C)N)c1
InChIKey: VEJWNIYARKAHFI-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein, Galpha16 by cAMP accumulation assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 165.24, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): CCc1cc(OC)c(C[C@H](C)N)cc1OC
InChIKey: HXJKWPGVENNMCC-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein, Galpha16 by cAMP accumulation assay
Measurement: EC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 223.32, ALogP 2.16, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): CN[C@H](C)Cc1ccccc1
InChIKey: MYWUZJCMWCOHBA-SECBINFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein, Galpha16 by cAMP accumulation assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 149.24, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): O=C(O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: WXEFTTZSUKSHIG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human cloned MIF tautomerase activity expressed in Escherichia coli assessed as conversion of L-dopachrome methyl ester to indolecarboxylic acid methyl ester measured for 20 secs
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 221.21, ALogP 1.36, HBA 4, HBD 2, PSA 79.12, QED 0.81
Compound (SMILES): COc1ccc(C2=NOC(CC(=O)O)C2)cc1
InChIKey: CFZUPCFKZGJDQX-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human cloned MIF tautomerase activity expressed in Escherichia coli assessed as conversion of L-dopachrome methyl ester to indolecarboxylic acid methyl ester measured for 20 secs
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 235.24, ALogP 1.66, HBA 4, HBD 1, PSA 68.12, QED 0.86
Compound (SMILES): COc1cc(C2=NOC(CC(=O)O)C2)ccc1O
InChIKey: WRMMIMMSBVVRAN-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human cloned MIF tautomerase activity expressed in Escherichia coli assessed as conversion of L-dopachrome methyl ester to indolecarboxylic acid methyl ester measured for 20 secs
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 251.24, ALogP 1.37, HBA 5, HBD 2, PSA 88.35, QED 0.84
Compound (SMILES): COC(=O)C1CC(c2ccc(OC)c(OC)c2)=NO1
InChIKey: NOXGZBVNZDQMNQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human cloned MIF tautomerase activity expressed in Escherichia coli assessed as conversion of L-dopachrome methyl ester to indolecarboxylic acid methyl ester measured for 20 secs
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.26, ALogP 1.37, HBA 6, HBD 0, PSA 66.35, QED 0.77
Compound (SMILES): COc1ccc(C2=NOC(C(C)=O)C2)cc1OC
InChIKey: UTCDHHGETQGLJD-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human cloned MIF tautomerase activity expressed in Escherichia coli assessed as conversion of L-dopachrome methyl ester to indolecarboxylic acid methyl ester measured for 20 secs
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.27, ALogP 1.79, HBA 5, HBD 0, PSA 57.12, QED 0.82
Compound (SMILES): COc1ccc(C2=NOC(CC(=O)Oc3cc(C)ccc3C(C)C)C2)cc1
InChIKey: YZWPLPYRHPWZBP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human cloned MIF tautomerase activity expressed in Escherichia coli assessed as conversion of L-dopachrome methyl ester to indolecarboxylic acid methyl ester measured for 20 secs
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 367.45, ALogP 4.62, HBA 5, HBD 0, PSA 57.12, QED 0.55
Compound (SMILES): COC(=O)CC1CC(c2ccc(OC)cc2)=NO1
InChIKey: GAVWDQIPZVIKEQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human cloned MIF tautomerase activity expressed in Escherichia coli assessed as conversion of L-dopachrome methyl ester to indolecarboxylic acid methyl ester measured for 20 secs
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 249.27, ALogP 1.75, HBA 5, HBD 0, PSA 57.12, QED 0.76
Compound (SMILES): CCCCOC(=O)CC1CC(c2ccc(OC)cc2)=NO1
InChIKey: CJGLWLOVYFANBN-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human cloned MIF tautomerase activity expressed in Escherichia coli assessed as conversion of L-dopachrome methyl ester to indolecarboxylic acid methyl ester measured for 20 secs
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.35, ALogP 2.92, HBA 5, HBD 0, PSA 57.12, QED 0.57
Compound (SMILES): COc1cc(C2=NOC(COc3ccc(C=O)cc3)C2)ccc1O
InChIKey: ZXKFOOFQAQCRAZ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human cloned MIF tautomerase activity expressed in Escherichia coli assessed as conversion of L-dopachrome methyl ester to indolecarboxylic acid methyl ester measured for 20 secs
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 327.34, ALogP 2.79, HBA 6, HBD 1, PSA 77.35, QED 0.83
Compound (SMILES): COC(=O)CC1CC(c2ccc(OC(=O)CC3CC(c4ccc(OC)cc4)=NO3)cc2)=NO1
InChIKey: LLBRDNBTONKYLP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human cloned MIF tautomerase activity expressed in Escherichia coli assessed as conversion of L-dopachrome methyl ester to indolecarboxylic acid methyl ester measured for 20 secs
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 452.46, ALogP 3.24, HBA 9, HBD 0, PSA 105.01, QED 0.45
Compound (SMILES): C=CCN1CCN(CCCN/C(=N\C#N)c2ccccn2)CC1
InChIKey: XJUWBUDPNJJTPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from Sprague-Dawley rat brain cortex serotonin 5-HT2C receptor after 15 mins by liquid scintillation counting in presence of 5-HT2A blocker, spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.42, ALogP 1.09, HBA 5, HBD 1, PSA 67.55, QED 0.27
Compound (SMILES): COCCN1CCN(CCCN/C(=N\C#N)c2ccccn2)CC1
InChIKey: VUNPXDWWANCRLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from Sprague-Dawley rat brain cortex serotonin 5-HT2C receptor after 15 mins by liquid scintillation counting in presence of 5-HT2A blocker, spiperone
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 330.44, ALogP 0.55, HBA 6, HBD 1, PSA 76.78, QED 0.32
Compound (SMILES): CCOCCN1CCN(CCCN/C(=N\C#N)c2ccccn2)CC1
InChIKey: JLIWCCJCRDWIRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from Sprague-Dawley rat brain cortex serotonin 5-HT2C receptor after 15 mins by liquid scintillation counting in presence of 5-HT2A blocker, spiperone
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 344.46, ALogP 0.94, HBA 6, HBD 1, PSA 76.78, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccccn2)CC1
InChIKey: QDINHVYVESYLKG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha 1A adrenergic receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(CCCN/C(=N\C#N)c3ccccn3)CC2)cc1
InChIKey: CVZMDIHZFOVDBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from Sprague-Dawley rat brain cortex serotonin 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 0.0842 nM (pChEMBL 10.069999694824219)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): CCOc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccccn2)CC1
InChIKey: NHUMMWMTKRGTLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from Sprague-Dawley rat brain cortex serotonin 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 392.51, ALogP 2.51, HBA 6, HBD 1, PSA 76.78, QED 0.32
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccc2C#N)CC1)c1ccccn1
InChIKey: QBDAVEJFBHZORN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from Sprague-Dawley rat brain cortex serotonin 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 1.98, HBA 6, HBD 1, PSA 91.34, QED 0.36
Compound (SMILES): Cc1cccc(N2CCN(CCCN/C(=N\C#N)c3ccccn3)CC2)c1C
InChIKey: JHFSEBODCGAYRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from Sprague-Dawley rat brain cortex serotonin 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.51, ALogP 2.73, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccc2Cl)CC1)c1ccccn1
InChIKey: WGMDSNGDBPGUCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from Sprague-Dawley rat brain cortex serotonin 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.9, ALogP 2.76, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccn1
InChIKey: OZUQLMIRFSQYTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from Sprague-Dawley rat brain cortex serotonin 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 382.9, ALogP 2.76, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccn1
InChIKey: OXXWZHKBQVSZRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from Sprague-Dawley rat brain cortex serotonin 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 416.45, ALogP 3.13, HBA 5, HBD 1, PSA 67.55, QED 0.34
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ncccn2)CC1)c1ccccn1
InChIKey: DLTDRUFHRWCSNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from Sprague-Dawley rat brain cortex serotonin 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 350.43, ALogP 0.9, HBA 7, HBD 1, PSA 93.33, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccn2)CC1)c1ccccn1
InChIKey: RYRUUOFCTXRLPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from Sprague-Dawley rat brain cortex serotonin 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 349.44, ALogP 1.51, HBA 6, HBD 1, PSA 80.44, QED 0.37
Compound (SMILES): N#C/N=C(\NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccn1
InChIKey: WKZQUDQDAFOJQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from Sprague-Dawley rat brain cortex serotonin 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 1.84, HBA 7, HBD 1, PSA 86.01, QED 0.32
Compound (SMILES): N#C/N=C(\NCCCN1CCN(C(=O)c2ccco2)CC1)c1ccccn1
InChIKey: GEXGOCMRUDYYAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from Sprague-Dawley rat brain cortex serotonin 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 1.34, HBA 6, HBD 1, PSA 97.76, QED 0.36
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccccc1O)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: APFMVHLDNRSRQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 472.52, ALogP 4.64, HBA 6, HBD 1, PSA 70.26, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccccc1O)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: NEZFYLWJKRTGDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 486.54, ALogP 5.03, HBA 6, HBD 1, PSA 70.26, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: JBZHKWVRGKGHOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 442.49, ALogP 4.41, HBA 5, HBD 1, PSA 61.03, QED 0.46
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ANUYLZYSWAXKSV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 472.52, ALogP 4.64, HBA 6, HBD 1, PSA 70.26, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: UWKFXYFAOVZELA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 486.54, ALogP 5.03, HBA 6, HBD 1, PSA 70.26, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(O)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RIUXXUICEHGRRL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 472.52, ALogP 4.64, HBA 6, HBD 1, PSA 70.26, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc(O)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: NRGQRZMFZUWWIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.54, ALogP 5.03, HBA 6, HBD 1, PSA 70.26, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC(=O)NCCc1c[nH]c2ccccc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ZKVFILCCWDFUOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 536.61, ALogP 4.7, HBA 5, HBD 2, PSA 85.69, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC(=O)NCCc1c[nH]c2ccc(C)cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: YAKZEJWTGDPQHB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 550.64, ALogP 5.01, HBA 5, HBD 2, PSA 85.69, QED 0.27
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCOc3c(OC)ccc4cc5[n+](cc34)CCc3cc4c(cc3-5)OCO4)c2c1.[Br-]
InChIKey: XAFMMPUWWKKXEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 566.63, ALogP 4.71, HBA 6, HBD 2, PSA 94.92, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)ccc1O.[Br-]
InChIKey: NSJTWHOVHMRXLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 556.59, ALogP 4.83, HBA 8, HBD 1, PSA 96.56, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1
InChIKey: QAGPTTNFAWOFFR-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 430.89, ALogP 3.27, HBA 6, HBD 1, PSA 89.33, QED 0.64
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCNC3
InChIKey: VIDIRPAVSFGJPZ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.78, ALogP 1.63, HBA 5, HBD 2, PSA 71.82, QED 0.71
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCN(Cc1ccccc1)C3
InChIKey: VFCRQPPNEGELGP-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.87, ALogP 3.15, HBA 5, HBD 1, PSA 63.03, QED 0.57
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3
InChIKey: DSRNDKNGQPKUQR-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 420.9, ALogP 3.54, HBA 5, HBD 1, PSA 63.03, QED 0.55
Compound (SMILES): COc1ccccc1-n1[nH]c2cc(=O)n3c(c2c1=O)CN(Cc1ccccc1)CCC3.Cl
InChIKey: ONZNUMAYBHMEKG-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 416.48, ALogP 2.9, HBA 6, HBD 1, PSA 72.26, QED 0.56
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1Cl)C3
InChIKey: HTWSRPVBPBFPNO-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 455.35, ALogP 4.19, HBA 5, HBD 1, PSA 63.03, QED 0.5
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1cccc(Cl)c1)C3
InChIKey: KQHYVPKLMMPCCH-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 455.35, ALogP 4.19, HBA 5, HBD 1, PSA 63.03, QED 0.5
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccc(Cl)cc1)C3
InChIKey: POJGVYYEBJSDJK-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 455.35, ALogP 4.19, HBA 5, HBD 1, PSA 63.03, QED 0.5
Compound (SMILES): COc1ccccc1CN1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1.Cl
InChIKey: LTPSFBJZHUEMDP-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 450.93, ALogP 3.55, HBA 6, HBD 1, PSA 72.26, QED 0.52
Compound (SMILES): COc1cccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5Cl)[nH]c4cc3=O)C2)c1.Cl
InChIKey: OLYAETSYYDQEHW-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 450.93, ALogP 3.55, HBA 6, HBD 1, PSA 72.26, QED 0.52
Compound (SMILES): COc1ccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5Cl)[nH]c4cc3=O)C2)cc1.Cl
InChIKey: ZMQLESHDQPJCFC-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 450.93, ALogP 3.55, HBA 6, HBD 1, PSA 72.26, QED 0.52
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccoc1)C3
InChIKey: HFRQYJDSQNBVQZ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.86, ALogP 3.13, HBA 6, HBD 1, PSA 76.17, QED 0.56
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1cccnc1)C3
InChIKey: ZZBWPWGBVSWJIP-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.89, ALogP 2.93, HBA 6, HBD 1, PSA 75.92, QED 0.55
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccn1)C3
InChIKey: XGFASMLKXQVMSA-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 421.89, ALogP 2.93, HBA 6, HBD 1, PSA 75.92, QED 0.55
Compound (SMILES): COc1ccccc1-n1[nH]c2cc(=O)n3c(c2c1=O)CN(Cc1ccccn1)CCC3.Cl
InChIKey: LPZWUBIPUGXPKD-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.47, ALogP 2.29, HBA 7, HBD 1, PSA 85.15, QED 0.55
Compound (SMILES): COc1cccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5OC)[nH]c4cc3=O)C2)c1.Cl
InChIKey: JXBITYJTZMZJFK-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 446.51, ALogP 2.9, HBA 7, HBD 1, PSA 81.49, QED 0.51
Compound (SMILES): O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCOC3
InChIKey: FQIOOGDMVOLMFS-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 317.73, ALogP 1.66, HBA 5, HBD 1, PSA 69.02, QED 0.74
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: PITSXODQFZPJCK-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 451.53, ALogP 2.09, HBA 9, HBD 2, PSA 101.86, QED 0.56
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIKey: NYZLMSOMDMODPY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp electrophysiology
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 452.53, ALogP 3.35, HBA 7, HBD 1, PSA 68.74, QED 0.59
Compound (SMILES): COc1ccc2ncc(Cl)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: DOZVRJKBMMJUEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp electrophysiology
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.97, ALogP 3.25, HBA 8, HBD 1, PSA 81.63, QED 0.56
Compound (SMILES): COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: WMARVJVTGULGOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by liquid scintillation counting
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.54, ALogP 2.47, HBA 9, HBD 1, PSA 105.42, QED 0.57
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: RZRAMVRYNHVTFQ-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp electrophysiology
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.52, ALogP 2.23, HBA 9, HBD 2, PSA 101.86, QED 0.54
Compound (SMILES): COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: RZRAMVRYNHVTFQ-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by liquid scintillation counting
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 469.52, ALogP 2.23, HBA 9, HBD 2, PSA 101.86, QED 0.54
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1
InChIKey: ZVNXZBKZPNNNOA-AZUAARDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp electrophysiology
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 469.52, ALogP 1.71, HBA 9, HBD 2, PSA 101.86, QED 0.54
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2n1
InChIKey: ZVNXZBKZPNNNOA-QUCCMNQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by liquid scintillation counting
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 469.52, ALogP 1.71, HBA 9, HBD 2, PSA 101.86, QED 0.54
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1
InChIKey: ZVNXZBKZPNNNOA-UYAOXDASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by liquid scintillation counting
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 469.52, ALogP 1.71, HBA 9, HBD 2, PSA 101.86, QED 0.54
Compound (SMILES): O=C(O)c1cccc(-n2cc(-c3cc4ccccc4oc3=O)[nH]c2=S)c1
InChIKey: URQNIKFTQMJDKH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 364.38, ALogP 4.01, HBA 5, HBD 2, PSA 88.23, QED 0.42
Compound (SMILES): O=C(O)CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O
InChIKey: MXDNHABTSLQECK-VEJZVKIUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 317.37, ALogP 3.14, HBA 4, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): O=C(O)COc1ccccc1/C=C1/NC(=S)NC1=O
InChIKey: KKYDQVAGMODEPF-VMPITWQZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 278.29, ALogP 0.5, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): COc1cccc2cc(-c3cn(-c4cccc(C(=O)O)c4)c(=S)[nH]3)c(=O)oc12
InChIKey: NKOOQEXUIIOFNF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 394.41, ALogP 4.02, HBA 6, HBD 2, PSA 97.46, QED 0.4
Compound (SMILES): COc1ccc2oc(=O)c(-c3cn(-c4cccc(C(=O)O)c4)c(=S)[nH]3)cc2c1
InChIKey: SAFXYJWXQPZDKB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 394.41, ALogP 4.02, HBA 6, HBD 2, PSA 97.46, QED 0.4
Compound (SMILES): O=C(O)c1cccc(-n2cc(-c3cc4cccc(O)c4oc3=O)[nH]c2=S)c1
InChIKey: AAXDSXQOIOVALR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 380.38, ALogP 3.71, HBA 6, HBD 3, PSA 108.46, QED 0.37
Compound (SMILES): O=C(O)c1cccc(-n2cc(-c3cc4cc(Cl)ccc4oc3=O)[nH]c2=S)c1
InChIKey: GLUKBIYRQDQIFQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 398.83, ALogP 4.66, HBA 5, HBD 2, PSA 88.23, QED 0.39
Compound (SMILES): COc1cc(Cl)cc2cc(-c3cn(-c4cccc(C(=O)O)c4)c(=S)[nH]3)c(=O)oc12
InChIKey: HJKTUFXPVSDGCO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 428.85, ALogP 4.67, HBA 6, HBD 2, PSA 97.46, QED 0.36
Compound (SMILES): C=CCc1cc(OC)c2oc(=O)c(-c3cn(-c4cccc(C(=O)O)c4)c(=S)[nH]3)cc2c1
InChIKey: UKBNGSYHDLSJFI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 434.47, ALogP 4.74, HBA 6, HBD 2, PSA 97.46, QED 0.26
Compound (SMILES): Nc1n[nH]c2nc(-c3ccccc3Cl)c3c(c12)CCCC3
InChIKey: ZMKIZGQFDCFWOT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Inhibition of his-tagged EPHA4-mediated poly(Glu,Tyr) phosphorylation after 75 mins using E4:Y1 as substrate by fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 298.78, ALogP 3.74, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Cc1ccc(F)cc1-c1nc2[nH]nc(N)c2c2c1CCCC2
InChIKey: YPULTKAHHAYKOE-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Inhibition of his-tagged EPHA4-mediated poly(Glu,Tyr) phosphorylation after 75 mins using E4:Y1 as substrate by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.35, ALogP 3.53, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Cc1ccccc1-c1nc2[nH]nc(N)c2c2c1CCCC2
InChIKey: RIZKTMLJCJTHOF-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Inhibition of his-tagged EPHA4-mediated poly(Glu,Tyr) phosphorylation after 75 mins using E4:Y1 as substrate by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.36, ALogP 3.39, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: XGFIVOHFTMYGLC-JZVHMONDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 699.81, ALogP -0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WXRQTXUJGCHKMU-WUXKFAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Wistar rat mu opioid receptor by liquid scintillation counting
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 727.86, ALogP 0.48, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N1
InChIKey: YBKVGOBLICBMNQ-PWTLFHGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Wistar rat mu opioid receptor by liquid scintillation counting
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 649.75, ALogP -0.87, HBA 8, HBD 7, PSA 226.05, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZJRQWEBNNKHXLE-UCWKTGAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Wistar rat mu opioid receptor by liquid scintillation counting
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 677.8, ALogP -0.26, HBA 8, HBD 7, PSA 226.05, QED 0.21
Compound (SMILES): NC(=O)[C@@H]1CCCCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N1
InChIKey: YYWBZUPAMUOUIT-UIPNDDLNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Wistar rat mu opioid receptor by liquid scintillation counting
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 649.75, ALogP -0.87, HBA 8, HBD 7, PSA 226.05, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QNSFCPHPWOIVJJ-WNJKUOTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Wistar rat mu opioid receptor by liquid scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 677.8, ALogP -0.26, HBA 8, HBD 7, PSA 226.05, QED 0.21