lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2cc(=O)cc(-c3ccccc3)o2)cc1
InChIKey: PZOHJYIZJFGACF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Calcium channel in Cavia porcellus albino (guinea pig) ileocecal SMC assessed as inhibition of 80 mM KCl-induced contraction
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 499.56, ALogP 5.33, HBA 7, HBD 1, PSA 94.84, QED 0.44
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cc(=O)cc(C)o2)cc1
InChIKey: GLSCIMUPCYALEH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Calcium channel in Cavia porcellus albino (guinea pig) ileocecal SMC assessed as inhibition of 80 mM KCl-induced contraction
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 409.44, ALogP 3.2, HBA 7, HBD 1, PSA 94.84, QED 0.78
Compound (SMILES): O=C(CCCCCC/C=C/c1ccc2ccccc2c1)NO
InChIKey: CRCFHWIUOJMAHP-WEVVVXLNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 297.4, ALogP 4.7, HBA 2, HBD 2, PSA 49.33, QED 0.42
Compound (SMILES): O=C(CCCCCCCCc1ccc2ccccc2c1)NO
InChIKey: AVKSMRPYGCIPJA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 299.41, ALogP 4.62, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): O=C(CCCCCCCC(O)c1ccc2ccccc2c1)NO
InChIKey: ZGPKOOYGJPMUTB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 315.41, ALogP 4.11, HBA 3, HBD 3, PSA 69.56, QED 0.37
Compound (SMILES): C/C(=C\Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)CC(=O)NO
InChIKey: FAVUXJOKPYBGNW-VGOFMYFVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.44, ALogP 2.87, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): CC(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CC(=O)NO
InChIKey: NQTIKLQEYZLTKH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 362.45, ALogP 2.95, HBA 4, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(CS(=O)(=O)Nc2ccc(/C=C\C(=O)NO)cc2)cc1
InChIKey: HEYOTJDDLVYXGZ-JYRVWZFOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.49, ALogP 3.44, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): CC(C)c1cc(C(C)C)c(C(C)C)cc1CS(=O)(=O)Nc1ccc(/C=C\C(=O)NO)cc1
InChIKey: OMGCLJKAFKNFTA-XFXZXTDPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.62, ALogP 5.52, HBA 4, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): COc1ccc(CS(=O)(=O)Nc2ccc(/C=C\C(=O)NO)cc2)cc1
InChIKey: RCJMLKKMXBTAQO-WDZFZDKYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.41, ALogP 2.16, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): COc1ccc(CS(=O)(=O)Nc2ccc(/C=C\C(=O)NO)cc2)cc1OC
InChIKey: NRWFZCQQHLXWNK-POHAHGRESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.43, ALogP 2.16, HBA 6, HBD 3, PSA 113.96, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(CCCc2ccccc2)cc1
InChIKey: MVQVPJBJZKCDIS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 255.32, ALogP 2.98, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CN(Cc1ccc(F)nc1)c1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: HMZHPHGBIKGUQM-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum protein kinase 7
Measurement: IC50 = 1069.05 nM (pChEMBL 5.96999979019165)
Descriptors: MW 358.38, ALogP 3.44, HBA 6, HBD 0, PSA 70.11, QED 0.52
Compound (SMILES): CN(Cc1ccc(F)nc1)c1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1
InChIKey: TWMSTMZMHQHVKA-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum protein kinase 7
Measurement: IC50 = 1099.01 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.4, ALogP 2.67, HBA 6, HBD 1, PSA 89.41, QED 0.54
Compound (SMILES): CN(Cc1ccc(F)nc1)c1ccc2ncc(-c3ccc(CO)cc3)n2n1
InChIKey: LUFMLGJHOJRMSF-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum protein kinase 7
Measurement: IC50 = 20989.4 nM (pChEMBL 4.679999828338623)
Descriptors: MW 363.4, ALogP 3.06, HBA 6, HBD 1, PSA 66.55, QED 0.55
Compound (SMILES): CN(Cc1ccc(F)nc1)c1ccc2ncc(-c3ccc(N)cc3)n2n1
InChIKey: WZKVWQIDSVGHLD-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum protein kinase 7
Measurement: IC50 = 41975.9 nM (pChEMBL 4.380000114440918)
Descriptors: MW 348.39, ALogP 3.15, HBA 6, HBD 1, PSA 72.34, QED 0.45
Compound (SMILES): CN(Cc1ccc(F)nc1)c1ccc2ncc(-c3ccc(CNCO)cc3)n2n1
InChIKey: HXUQXNVKSAHAMJ-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum protein kinase 7
Measurement: IC50 = 33962.53 nM (pChEMBL 4.46999979019165)
Descriptors: MW 392.44, ALogP 2.61, HBA 7, HBD 2, PSA 78.58, QED 0.37
Compound (SMILES): CN(Cc1ccc(F)nc1)c1ccc2ncc(-c3ccc(Cn4ccnc4)cc3)n2n1
InChIKey: CZNZIARHXBPZPY-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum protein kinase 7
Measurement: IC50 = 55975.76 nM (pChEMBL 4.25)
Descriptors: MW 413.46, ALogP 3.81, HBA 7, HBD 0, PSA 64.14, QED 0.4
Compound (SMILES): Cc1nc(SSc2ccccc2[N+](=O)[O-])n[nH]1
InChIKey: UTRPHTRRWQYBMX-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase colorimetric assay
Measurement: Ki = 5570 nM (pChEMBL 5.25)
Descriptors: MW 268.32, ALogP 2.82, HBA 6, HBD 1, PSA 84.71, QED 0.52
Compound (SMILES): c1ccc(SSc2nc[nH]n2)cc1
InChIKey: KKOWQHRUIWUIQU-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase colorimetric assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 209.3, ALogP 2.6, HBA 4, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Cc1ccc(SSc2nc[nH]n2)cc1
InChIKey: XBVZPIIVGBCOSK-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase colorimetric assay
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 223.33, ALogP 2.91, HBA 4, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC(C)(C)c1nn(-c2cc3nc(SCC=C(Cl)Cl)sc3cc2Br)c(=O)o1
InChIKey: UKVVTGRDMHTGHD-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 = 18630 nM (pChEMBL 4.730000019073486)
Descriptors: MW 495.25, ALogP 5.91, HBA 7, HBD 0, PSA 60.92, QED 0.42
Compound (SMILES): CCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: IQJZJDRGTMGVIU-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 486.41, ALogP 4.54, HBA 9, HBD 0, PSA 87.22, QED 0.37
Compound (SMILES): CC(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: SFNOBZGELWNMAR-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 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 486.41, ALogP 4.54, HBA 9, HBD 0, PSA 87.22, QED 0.39
Compound (SMILES): COC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: SXFCGFPFDFNHFH-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 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 458.36, ALogP 3.76, HBA 9, HBD 0, PSA 87.22, QED 0.43
Compound (SMILES): COC(=O)/C=C/CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: HVIAOXAHSJYMKX-AATRIKPKSA-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 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 423.49, ALogP 3.69, HBA 9, HBD 0, PSA 87.22, QED 0.35
Compound (SMILES): CC(C)(C)c1nn(-c2cc3nc(SCC=C(Cl)Cl)sc3cc2F)c(=O)o1
InChIKey: TWSSIRFHPXPZCF-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 = 10920 nM (pChEMBL 4.960000038146973)
Descriptors: MW 434.35, ALogP 5.28, HBA 7, HBD 0, PSA 60.92, QED 0.52
Compound (SMILES): CCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: KHHGZSWLDAPGDU-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 441.96, ALogP 4.43, HBA 9, HBD 0, PSA 87.22, QED 0.41
Compound (SMILES): CC(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: RKVPIRDXCMLWAC-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 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 441.96, ALogP 4.43, HBA 9, HBD 0, PSA 87.22, QED 0.43
Compound (SMILES): C=CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: WJOPEUUFXOPDOL-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 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 381.91, ALogP 4.66, HBA 7, HBD 0, PSA 60.92, QED 0.49
Compound (SMILES): COC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: XFINMKOWPNMXCC-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 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 413.91, ALogP 3.65, HBA 9, HBD 0, PSA 87.22, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: XZZGBKMKJKCVDZ-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 455.99, ALogP 4.82, HBA 9, HBD 0, PSA 87.22, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: WTCVZKZYBRBXRP-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 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.53, ALogP 4.31, HBA 9, HBD 0, PSA 87.22, QED 0.44
Compound (SMILES): CC(C)(C)c1nn(-c2cc3nc(SCC=C(Cl)Cl)sc3cc2Cl)c(=O)o1
InChIKey: NZOOFDDFIPDQLH-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 = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 450.8, ALogP 5.8, HBA 7, HBD 0, PSA 60.92, QED 0.47
Compound (SMILES): C=CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: IBQUOUKTVXDVEI-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 = 15920 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.46, ALogP 4.15, HBA 7, HBD 0, PSA 60.92, QED 0.51
Compound (SMILES): COC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: WJMZUQLORLSMDN-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 383.43, ALogP 3.73, HBA 9, HBD 0, PSA 87.22, QED 0.49
Compound (SMILES): CC(C)=CCc1c(O)cc(/C=C/c2ccc(O)cc2)cc1O
InChIKey: WWFOQQIWOKJBSJ-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated for 15 mins followed by p-tyramine substrate addition and measured after 20 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 296.37, ALogP 4.48, HBA 3, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): CC1(C)C=Cc2c(O)cc(/C=C/c3ccc(O)cc3)cc2O1
InChIKey: ZBHQSIOZNUAOPF-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGE2 production using arachidonic acid substrate by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.35, ALogP 4.45, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): Oc1ccc(/C=C/c2cccc(O)c2)cc1
InChIKey: UFGKEFGYNRJIGO-SNAWJCMRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 212.25, ALogP 3.27, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): O=c1[nH]cnc2c(-c3ccc(Br)cc3)n[nH]c12
InChIKey: OQFKFRZOQOPAHD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.11, ALogP 2.08, HBA 3, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nc2ncccc2c(=O)[nH]1
InChIKey: IVRJUXOUSDIICU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.46, ALogP 1.4, HBA 7, HBD 1, PSA 114.48, QED 0.67
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1nc2ncccc2c(=O)[nH]1
InChIKey: UYXANCCPUHHCFP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 2.89, HBA 7, HBD 1, PSA 108.49, QED 0.44
Compound (SMILES): CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccccc1
InChIKey: JCRTZIDPRHGEFR-HKWRFOASSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.47, HBA 6, HBD 1, PSA 84.83, QED 0.21
Compound (SMILES): CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: LXURWSJMMGFUPI-QNGOZBTKSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.78, ALogP 3.12, HBA 6, HBD 1, PSA 84.83, QED 0.21
Compound (SMILES): O=C1NN=C(c2ccccc2)/C(=N/Nc2ccccc2)C1=O
InChIKey: OMKAMVHYOZLKMZ-RGEXLXHISA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 1.56, HBA 5, HBD 2, PSA 82.92, QED 0.66
Compound (SMILES): O=C1NN=C(c2ccc(Br)cc2)/C(=N/Nc2ccccc2)C1=O
InChIKey: BZPRSCACXODOLQ-ZHZULCJRSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 2.32, HBA 5, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(F)cc2)c1/N=N/c1ccccc1
InChIKey: WSGMGXOIKRNIDK-LSDHQDQOSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 4.81, HBA 5, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1/N=N/c1ccccc1
InChIKey: SORVKLLZSDVRBS-LSDHQDQOSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.8, ALogP 5.32, HBA 5, HBD 1, PSA 79.7, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1N
InChIKey: ZSQNIFUXLRKJNU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.7, ALogP 2.49, HBA 4, HBD 2, PSA 81, QED 0.84
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Br)cc2)c1N
InChIKey: PKSWXIVVBYBVSD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.15, ALogP 2.6, HBA 4, HBD 2, PSA 81, QED 0.85
Compound (SMILES): O=c1[nH]cnc2c(-c3ccccc3)n[nH]c12
InChIKey: GLLZFADCRQQBOU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) using GS-l peptide as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 74.43, QED 0.64
Compound (SMILES): CCN(CC)c1nc(C)c([N+](=O)[O-])c(NC(=S)Nc2ccc(C)c(Cl)c2)n1
InChIKey: WNLNTJKWTHPOMW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Homo sapiens (human) cyclophilin A expressed in Escherichia coli BL21(DE3) by fluorescence titration assay
Measurement: Kd = 73300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 408.92, ALogP 4.31, HBA 6, HBD 2, PSA 96.22, QED 0.41
Compound (SMILES): CCN(CC)c1nc(C)c([N+](=O)[O-])c(NC(=S)Nc2cccc(Br)c2)n1
InChIKey: YCRPQSFQAKPGBK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Homo sapiens (human) cyclophilin A expressed in Escherichia coli BL21(DE3) by fluorescence titration assay
Measurement: Kd = 79300 nM (pChEMBL 4.099999904632568)
Descriptors: MW 439.34, ALogP 4.11, HBA 6, HBD 2, PSA 96.22, QED 0.39
Compound (SMILES): COc1cccc(OC)c1OCCN[C@H]1C[C@@H](c2ccccc2)c2ccccc2O1
InChIKey: ZMENUTKFAQTYKL-GBXCKJPGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 405.49, ALogP 4.61, HBA 5, HBD 1, PSA 48.95, QED 0.55
Compound (SMILES): COc1cccc(OC)c1OCCN[C@H]1C[C@H](c2ccccc2)c2ccccc2S1
InChIKey: BUACMQWTVWBBNW-HYBUGGRVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 421.56, ALogP 5.33, HBA 5, HBD 1, PSA 39.72, QED 0.5
Compound (SMILES): COc1cccc(OC)c1OCCN[C@H]1C[C@@H](c2ccccc2)c2ccccc2S1
InChIKey: BUACMQWTVWBBNW-GBXCKJPGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 421.56, ALogP 5.33, HBA 5, HBD 1, PSA 39.72, QED 0.5
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1C(=O)c2ccccc2C[C@H]1c1ccccc1
InChIKey: PDAVXRWJDNCAQA-GOTSBHOMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 431.53, ALogP 4.51, HBA 5, HBD 1, PSA 56.79, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CC2CO[C@@H](c3cccc4ccccc34)O2)CC1
InChIKey: ZPOXZVXRHXPTRT-GBAXHLBXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 404.51, ALogP 4.08, HBA 5, HBD 0, PSA 34.17, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CC2CO[C@H](c3cccc4ccccc34)O2)CC1
InChIKey: ZPOXZVXRHXPTRT-KUXBLMNESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.51, ALogP 4.08, HBA 5, HBD 0, PSA 34.17, QED 0.64
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1ccoc1)C3
InChIKey: URFTYZWWYGFIIW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 95.49 nM (pChEMBL 7.019999980926514)
Descriptors: MW 381.43, ALogP 2.96, HBA 6, HBD 2, PSA 99.61, QED 0.7
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNCOc1c(OC)cccc1OC)C3
InChIKey: ZKSFHGKLWAUISW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 1698.2 nM (pChEMBL 5.769999980926514)
Descriptors: MW 453.54, ALogP 3.58, HBA 8, HBD 2, PSA 97.09, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(C)cc1)CCCCC3
InChIKey: UCSBKUKETUKSSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 389.5, ALogP 4.94, HBA 5, HBD 1, PSA 78.1, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccccc1OC)CCCCC3
InChIKey: HNAVIKSKUJRFAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 405.5, ALogP 4.64, HBA 6, HBD 1, PSA 87.33, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(Cl)cc1)CCCCC3
InChIKey: GNYQUGTUGTVWGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.92, ALogP 5.29, HBA 5, HBD 1, PSA 78.1, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccccc1)CCCCCC3
InChIKey: VRUOVISKRCYPCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 389.5, ALogP 5.02, HBA 5, HBD 1, PSA 78.1, QED 0.64
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(OC)cc1)CCCCCC3
InChIKey: OYHDYZJZSSLBOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.53, ALogP 5.03, HBA 6, HBD 1, PSA 87.33, QED 0.6
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC
InChIKey: HUKWRBBUTLEXAL-BUVRLJJBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.44, ALogP 3.85, HBA 7, HBD 1, PSA 77.74, QED 0.39
Compound (SMILES): COC(=O)N/N=C/c1coc2ccccc2c1=O
InChIKey: LGSPFYMTKYJRPR-AWNIVKPZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 246.22, ALogP 1.48, HBA 5, HBD 1, PSA 80.9, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(n2-c2ccccc2)CCCC3)cc1
InChIKey: IFOINKMDDYWPES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX2 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.46, ALogP 3.82, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(n2-c2ccc(F)cc2)CCCC3)cc1
InChIKey: ZBNGNOLIDKZAJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX2 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 370.45, ALogP 3.96, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(n2-c2ccc(Cl)cc2)CCCC3)cc1
InChIKey: FATSHCYJTBOXKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX2 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 386.9, ALogP 4.48, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)nc3c2CCCC3)cc1
InChIKey: LJZJTKSTSCITFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX2 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 366.49, ALogP 4.13, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)nc3c2CCCC3)cc1
InChIKey: ABLUKBSGCHZFDL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX2 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 382.49, ALogP 3.83, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)nc3c2CCCC3)cc1
InChIKey: UFLPQYIOKNNSLX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX2 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.51, ALogP 3.78, HBA 5, HBD 1, PSA 81.06, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: OCTWYSMPGBBJET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX1 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 10380 nM (pChEMBL 4.980000019073486)
Descriptors: MW 431.52, ALogP 4.77, HBA 4, HBD 2, PSA 91.92, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccccc2)cc1
InChIKey: VNXZPOBIDSDMPU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX1 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.46, ALogP 4.52, HBA 4, HBD 2, PSA 83.05, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: QAEACDAIKHMHKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX1 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 10560 nM (pChEMBL 4.980000019073486)
Descriptors: MW 404.49, ALogP 4.82, HBA 4, HBD 1, PSA 72.05, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)[nH]c2-c2ccccc2)cc1
InChIKey: YFKXWONBIRMKRC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX1 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 10150 nM (pChEMBL 4.989999771118164)
Descriptors: MW 408.91, ALogP 5.47, HBA 3, HBD 1, PSA 62.82, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: RDKAJDWVGICSPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX1 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 388.49, ALogP 5.12, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)[nH]c2-c2ccccc2)cc1
InChIKey: YNOHGDVJTWYICE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX1 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.46, ALogP 4.95, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccccc2)cc1
InChIKey: VTDFZODTERQBTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX1 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 4.81, HBA 3, HBD 1, PSA 62.82, QED 0.56
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC
InChIKey: IHLSBQVBFDTNTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: ZOKAXLBMHFXURB-VOTSOKGWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 270.28, ALogP 3.01, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(C)=O
InChIKey: XNRMCTLEAQZDHZ-FQEVSTJZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 483.52, ALogP 2.49, HBA 5, HBD 4, PSA 153.11, QED 0.28
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NS(C)(=O)=O
InChIKey: PQXSKTVYGVEMNK-IBGZPJMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 519.58, ALogP 1.9, HBA 6, HBD 4, PSA 170.18, QED 0.24
Compound (SMILES): CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)NCCc2ccccc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: HZCXELQXYUFNCN-NDEPHWFRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 644.73, ALogP 3.39, HBA 6, HBD 5, PSA 182.21, QED 0.12
Compound (SMILES): CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)NC(Cc2ccccc2)C(N)=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: OUSQUOSIODLPFL-CPRJBALCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 687.75, ALogP 2.24, HBA 7, HBD 6, PSA 225.3, QED 0.09
Compound (SMILES): CCc1cc(C[C@H](NC(C)=O)C(=O)N[C@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: NETUISBIVSBETI-UXHICEINSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 573.62, ALogP 2.07, HBA 7, HBD 5, PSA 190.41, QED 0.22
Compound (SMILES): CCc1cc(C[C@H](NC(C)=O)C(=O)NCc2ccc(Cl)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: YARPRBODHCWFAE-QHCPKHFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 566.01, ALogP 3.71, HBA 5, HBD 4, PSA 153.11, QED 0.27
Compound (SMILES): CCc1cc(C[C@H](NC(C)=O)C(=O)NCc2ccc(OC)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: BDYPBMLRCYCFPU-DEOSSOPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 561.59, ALogP 3.07, HBA 6, HBD 4, PSA 162.34, QED 0.26
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(N)=O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: MKMJHDXFAKQELV-HSTJUUNISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 603.63, ALogP 1.91, HBA 10, HBD 5, PSA 212.81, QED 0.11
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
InChIKey: VZLYBWYNOUUTAW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 311.34, ALogP 3.26, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccccc12
InChIKey: FPZKEUFUSLQLTH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 333.34, ALogP 3.79, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): CC(=O)C(=O)N(c1ccc2ccccc2c1)c1ccccc1C(=O)O
InChIKey: MZKPWHMNWBPPFN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 333.34, ALogP 3.79, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccc(O)cc12
InChIKey: YCJUZJJYVQJMPR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 349.34, ALogP 3.5, HBA 4, HBD 2, PSA 94.91, QED 0.7
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1C(=O)O)c1cccc2c1CCCC2
InChIKey: AFQKLILHVZRHJI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 337.38, ALogP 3.52, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): CCc1ccccc1N(C(=O)C(C)=O)c1ccccc1C(=O)O
InChIKey: CXIULKSPKQALTG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 311.34, ALogP 3.2, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CC1(C)C=Cc2c(O)cc(/C=C/c3ccc(O)cc3)cc2O1
InChIKey: ZBHQSIOZNUAOPF-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as reduction in PGE2 production using arachidonic acid substrate by ELISA
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 294.35, ALogP 4.45, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): Oc1ccc(/C=C/c2cccc(O)c2)cc1
InChIKey: UFGKEFGYNRJIGO-SNAWJCMRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 212.25, ALogP 3.27, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): O=c1[nH]cnc2c(-c3ccc(Br)cc3)n[nH]c12
InChIKey: OQFKFRZOQOPAHD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.11, ALogP 2.08, HBA 3, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nc2ncccc2c(=O)[nH]1
InChIKey: IVRJUXOUSDIICU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.46, ALogP 1.4, HBA 7, HBD 1, PSA 114.48, QED 0.67
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1nc2ncccc2c(=O)[nH]1
InChIKey: UYXANCCPUHHCFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 2.89, HBA 7, HBD 1, PSA 108.49, QED 0.44
Compound (SMILES): CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccccc1
InChIKey: JCRTZIDPRHGEFR-HKWRFOASSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.47, HBA 6, HBD 1, PSA 84.83, QED 0.21
Compound (SMILES): CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: LXURWSJMMGFUPI-QNGOZBTKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.78, ALogP 3.12, HBA 6, HBD 1, PSA 84.83, QED 0.21
Compound (SMILES): O=C1NN=C(c2ccccc2)/C(=N/Nc2ccccc2)C1=O
InChIKey: OMKAMVHYOZLKMZ-RGEXLXHISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 1.56, HBA 5, HBD 2, PSA 82.92, QED 0.66
Compound (SMILES): O=C1NN=C(c2ccc(Br)cc2)/C(=N/Nc2ccccc2)C1=O
InChIKey: BZPRSCACXODOLQ-ZHZULCJRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 2.32, HBA 5, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(F)cc2)c1/N=N/c1ccccc1
InChIKey: WSGMGXOIKRNIDK-LSDHQDQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 4.81, HBA 5, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1/N=N/c1ccccc1
InChIKey: SORVKLLZSDVRBS-LSDHQDQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.8, ALogP 5.32, HBA 5, HBD 1, PSA 79.7, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1N
InChIKey: ZSQNIFUXLRKJNU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.7, ALogP 2.49, HBA 4, HBD 2, PSA 81, QED 0.84
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2ccc(Br)cc2)c1N
InChIKey: PKSWXIVVBYBVSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.15, ALogP 2.6, HBA 4, HBD 2, PSA 81, QED 0.85
Compound (SMILES): O=c1[nH]cnc2c(-c3ccccc3)n[nH]c12
InChIKey: GLLZFADCRQQBOU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) using histone H1 as substrate and [gamma-33P]-ATP after 10 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 74.43, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCCCC3)O2)CC1
InChIKey: PQIXPACOBOVXFY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 346.47, ALogP 2.89, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC
InChIKey: HUKWRBBUTLEXAL-BUVRLJJBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.44, ALogP 3.85, HBA 7, HBD 1, PSA 77.74, QED 0.39
Compound (SMILES): COC(=O)N/N=C/c1coc2ccccc2c1=O
InChIKey: LGSPFYMTKYJRPR-AWNIVKPZSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGE2S1 using PGH2 as substrate measured after 5 mins by ELISA method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 246.22, ALogP 1.48, HBA 5, HBD 1, PSA 80.9, QED 0.64
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC
InChIKey: IHLSBQVBFDTNTC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8