lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(S2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: LMCHOJPQAZKODZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.45, ALogP 3.81, HBA 4, HBD 0, PSA 89.64, QED 0.6
Compound (SMILES): COc1ccc(S2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: ZKWRDUJVZQZRNO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 338.37, ALogP 2.53, HBA 5, HBD 0, PSA 98.87, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(-c2ccccc2)cc1
InChIKey: MRKWZKWCOFETNQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.44, ALogP 4.18, HBA 4, HBD 0, PSA 89.64, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(C(F)(F)F)cc1
InChIKey: CQXXTFQXVYVGGA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 376.34, ALogP 3.54, HBA 4, HBD 0, PSA 89.64, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SOPGFYYBQCSBIK-FDISYFBBSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q9WTU3
Assay: Inhibition of mouse Nav1.6 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 1163.31
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GBVQMNKAEKZCID-FDISYFBBSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15390
Assay: Inhibition of rat Nav1.4 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 1163.31
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O
InChIKey: PGQZEUKITDGNDJ-UHFFFAOYSA-N
Target: DNA polymerase lambda (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGP5
Assay: Inhibition of His-tagged human DNA polymerase lambda using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as the DNA template-primer and nucleotide substrate after 60 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 356.46, ALogP 5.45, HBA 4, HBD 0, PSA 60.44, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O
InChIKey: TUNHCPZKNYPWTH-KTKRTIGZSA-N
Target: DNA polymerase lambda (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGP5
Assay: Inhibition of His-tagged human DNA polymerase lambda using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as the DNA template-primer and nucleotide substrate after 60 mins
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 438.61, ALogP 7.56, HBA 4, HBD 0, PSA 60.44, QED 0.12
Compound (SMILES): Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: QUIIIYITNGOFEI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 316.36, ALogP 2.56, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: AHIPDOPILOPNHM-SMDDNHRTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 233.31, ALogP 2.23, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(CO)cc2O1
InChIKey: FXOLKQHGIOVLNM-FZMZJTMJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 249.31, ALogP 1.41, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(CO)cc2O1
InChIKey: FXOLKQHGIOVLNM-SMDDNHRTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 249.31, ALogP 1.41, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CC(=O)c1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: GHNBWHRBDYYMSA-SWLSCSKDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 261.32, ALogP 2.12, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(Br)cc2O1
InChIKey: VTNSNZFZETVJGZ-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 298.18, ALogP 2.68, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(Br)cc2O1
InChIKey: VTNSNZFZETVJGZ-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Kd = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 298.18, ALogP 2.68, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(-c3ccccc3)cc2O1
InChIKey: HDBQBBNRLQCWIT-LPHOPBHVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 295.38, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(-c3ccccc3)cc2O1
InChIKey: HDBQBBNRLQCWIT-QFBILLFUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 295.38, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at low sensitivity isoform human (alpha4)3(beta2)2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response at holding potential of -50 mV by two-electrode voltage clamp technique
Measurement: EC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@@H]1[C@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-ZWNOBZJWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-MFKMUULPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): Oc1ccc2c(c1)O[C@H]([C@@H]1CCCN1)CO2
InChIKey: DAEZAXIEKCUESJ-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 221.26, ALogP 1.28, HBA 4, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1)CO2
InChIKey: DAEZAXIEKCUESJ-JOYOIKCWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 221.26, ALogP 1.28, HBA 4, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)O[C@@H]([C@H]1CCCN1)CO2
InChIKey: DAEZAXIEKCUESJ-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 221.26, ALogP 1.28, HBA 4, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)O[C@H]([C@H]1CCCN1)CO2
InChIKey: DAEZAXIEKCUESJ-SKDRFNHKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 221.26, ALogP 1.28, HBA 4, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): COc1ccc2c(c1)O[C@H]([C@@H]1CCCN1C)CO2
InChIKey: QYXYFSOIXBSHGY-FZMZJTMJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): COc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: QYXYFSOIXBSHGY-SMDDNHRTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): CC(C)Oc1ccc2c(c1)O[C@H]([C@@H]1CCCN1C)CO2
InChIKey: YMKSAMPNMKRBTL-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 277.36, ALogP 2.71, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): CC(C)Oc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: YMKSAMPNMKRBTL-XJKSGUPXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 277.36, ALogP 2.71, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIKey: UMZHTAZBBMHXSX-ALCUMQOQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 511.71, ALogP 5.19, HBA 7, HBD 2, PSA 87.49, QED 0.55
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CSc4nc5ccccc5s4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: BUVFTSTVRIDNOZ-YQSLAPMBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 529.7, ALogP 5.28, HBA 7, HBD 2, PSA 87.49, QED 0.52
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIKey: DIGUPHFDYCGPRL-ALCUMQOQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 509.69, ALogP 4.97, HBA 7, HBD 2, PSA 87.49, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIKey: APMXINIHAJAOIT-IGFHBFPRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 541.71, ALogP 5.31, HBA 7, HBD 2, PSA 87.49, QED 0.51
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIKey: LDEMFGNHMOFJQZ-WLUKJSDMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine amino transferase
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 559.7, ALogP 5.25, HBA 7, HBD 2, PSA 87.49, QED 0.5
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIKey: RLIGQDKHTNJSHJ-IGFHBFPRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells expressing luciferase-taggged GRE gene by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 558.17, ALogP 5.57, HBA 7, HBD 2, PSA 87.49, QED 0.38
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CSc2nc3ccccc3s2)[C@@]2(C)C=CC(=O)C=C12
InChIKey: PILPRGVTTUPTOM-LQQABZQISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells expressing luciferase-taggged GRE gene by luciferase reporter gene assay
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 523.72, ALogP 5.21, HBA 7, HBD 2, PSA 87.49, QED 0.53
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2o1
InChIKey: RNQPDKQCWMJLNK-XRPUJFATSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 589.71, ALogP 6.18, HBA 9, HBD 1, PSA 119.84, QED 0.27
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCC(=O)O
InChIKey: FLYBGKXSHCVONZ-HZJYTTRNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of GST-tagged human HePTP using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.48, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CCCCC/C=C\CCCCCCCCCCC(=O)O
InChIKey: OXEDXHIBHVMDST-SREVYHEPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of GST-tagged human HePTP using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCC(=O)O
InChIKey: ZYJWXPONROMNOE-HZJYTTRNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of GST-tagged human HePTP using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.42, ALogP 5.49, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCCCC(=O)O
InChIKey: TZOLQRQTGDCGPQ-HZJYTTRNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of GST-tagged human HePTP using pNpp as substrate after 30 mins
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.53, ALogP 7.05, HBA 1, HBD 1, PSA 37.3, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)O
InChIKey: ZNHWNFMBEPMOOD-HZJYTTRNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of GST-tagged human HePTP using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.7, ALogP 9.4, HBA 1, HBD 1, PSA 37.3, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: ICAIHSUWWZJGHD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of GST-tagged human HePTP using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.86, ALogP 11.79, HBA 1, HBD 1, PSA 37.3, QED 0.1
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ARNJOWGQCWLQCV-HQESKTMSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of GST-tagged human HePTP using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.54, ALogP 0.63, HBA 9, HBD 5, PSA 145.91, QED 0.17
Compound (SMILES): OCc1ccc(O)cn1
InChIKey: NESFDGDRYVANBC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of GST-tagged human HePTP using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 125.13, ALogP 0.28, HBA 3, HBD 2, PSA 53.35, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cnc3ccccc3c2)CC1
InChIKey: YXGNZNUIQKPQTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.6, ALogP 3.12, HBA 6, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ncccc3c2)CC1
InChIKey: YXULGEGYBDDAJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A receptor in rat cortex by liquid scintillation counting
Measurement: Ki = 2842 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.57, ALogP 2.73, HBA 6, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc3ncccc3c2)CC1
InChIKey: LWWMFNNSDONGNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 454.6, ALogP 3.12, HBA 6, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: NXZKZLXMMCDKMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A receptor in rat cortex by liquid scintillation counting
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 440.57, ALogP 2.73, HBA 6, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: OVPJHYYRCSOARR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 454.6, ALogP 3.12, HBA 6, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): O=S(=O)(NCCCCN1CCc2ccccc2C1)c1cnc2ccccc2c1
InChIKey: DKNQSBIPPCOEBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A receptor in rat cortex by liquid scintillation counting
Measurement: Ki = 8635 nM (pChEMBL 5.059999942779541)
Descriptors: MW 395.53, ALogP 3.35, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccc2ncccc2c1
InChIKey: CDHGKXYCTQRNET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A receptor in rat cortex by liquid scintillation counting
Measurement: Ki = 8246 nM (pChEMBL 5.079999923706055)
Descriptors: MW 395.53, ALogP 3.35, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc2cccnc12
InChIKey: ZYPBXZBFNWMVPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A receptor in rat cortex by liquid scintillation counting
Measurement: Ki = 1462 nM (pChEMBL 5.829999923706055)
Descriptors: MW 395.53, ALogP 3.35, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2sccc2C1)c1cnc2ccccc2c1
InChIKey: KNXYPLSGYHZXCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A receptor in rat cortex by liquid scintillation counting
Measurement: Ki = 17390 nM (pChEMBL 4.760000228881836)
Descriptors: MW 401.56, ALogP 3.41, HBA 5, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2sccc2C1)c1ccc2cccnc2c1
InChIKey: PXJKEKFBLZNFNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A receptor in rat cortex by liquid scintillation counting
Measurement: Ki = 17480 nM (pChEMBL 4.760000228881836)
Descriptors: MW 401.56, ALogP 3.41, HBA 5, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCC2CCCCC2C1)c1cnc2ccccc2c1
InChIKey: WXBBAKXKWONHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 401.58, ALogP 3.81, HBA 4, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): O=S(=O)(NCCCN1CCC2CCCCC2C1)c1ccc2ncccc2c1
InChIKey: UFCRUQMUSOIQNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.55, ALogP 3.42, HBA 4, HBD 1, PSA 62.3, QED 0.77
Compound (SMILES): O=S(=O)(NCCCCN1CCC2CCCCC2C1)c1cccc2cccnc12
InChIKey: MGDLYQHKHDZOSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.58, ALogP 3.81, HBA 4, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): CCN(CCCCN1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1cnc2ccccc2c1
InChIKey: AUZMXOIRKFWNQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 482.65, ALogP 3.86, HBA 6, HBD 0, PSA 65.98, QED 0.41
Compound (SMILES): CCN(CCCN1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc2ncccc2c1
InChIKey: ZLVCIHHQVPNAGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A receptor in rat cortex by liquid scintillation counting
Measurement: Ki = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 468.62, ALogP 3.47, HBA 6, HBD 0, PSA 65.98, QED 0.48
Compound (SMILES): CCN(CCCCN1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc2ncccc2c1
InChIKey: BGBZYRYMQGKSSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 482.65, ALogP 3.86, HBA 6, HBD 0, PSA 65.98, QED 0.41
Compound (SMILES): CCN(CCCCN1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1cccc2cccnc12
InChIKey: PYULINZOPSSUSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 482.65, ALogP 3.86, HBA 6, HBD 0, PSA 65.98, QED 0.41
Compound (SMILES): CCN(CCCCN1CCC2CCCCC2C1)S(=O)(=O)c1cnc2ccccc2c1
InChIKey: ABMOEXQUVMIFAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A receptor in rat cortex by liquid scintillation counting
Measurement: Ki = 5093 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.63, ALogP 4.54, HBA 4, HBD 0, PSA 53.51, QED 0.58
Compound (SMILES): CCN(CCCCN1CCC2CCCCC2C1)S(=O)(=O)c1cccc2cccnc12
InChIKey: AWWHYCGNIZANRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A receptor in rat cortex by liquid scintillation counting
Measurement: Ki = 6281 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.63, ALogP 4.54, HBA 4, HBD 0, PSA 53.51, QED 0.58
Compound (SMILES): CCN(CCCCCN1CCC2CCCCC2C1)S(=O)(=O)c1cccc2cccnc12
InChIKey: NFWYKNZYWPLWFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A receptor in rat cortex by liquid scintillation counting
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 443.66, ALogP 4.93, HBA 4, HBD 0, PSA 53.51, QED 0.52
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccccc1Cl
InChIKey: NGRYMSSTVUZJNN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2-mediated chemotaxis of human eosinophils towards DK-PGD2 after 30 mins by fluorescence counter
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 321.16, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1
InChIKey: LROYLZZPNSRGAA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2J6
Assay: Displacement of [3H]PGD2 from mouse CRTH2 expressed in human HEK cells by liquid scintillation counting
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 321.16, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccc(CO)cc1F
InChIKey: LYKMYSQDSKPTHD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 334.73, ALogP 2.83, HBA 3, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): Cc1nc(SCC(=O)[C@@]2(OC(=O)c3ccco3)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)sc1C
InChIKey: MRXLXWSIZBVXHV-GXZDQMACSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 583.77, ALogP 6.11, HBA 9, HBD 1, PSA 106.7, QED 0.32
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2s1
InChIKey: FMDLAZKDTJFMNF-XRPUJFATSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine amino transferase
Measurement: EC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 603.76, ALogP 6.43, HBA 9, HBD 1, PSA 106.7, QED 0.25
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nccc2ccccc12
InChIKey: PVBUPXIEEZIFSQ-YZNPEPIVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells expressing luciferase-taggged GRE gene by luciferase reporter gene assay
Measurement: EC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 597.73, ALogP 6.36, HBA 8, HBD 1, PSA 106.7, QED 0.26
Compound (SMILES): Cc1ccnc(SCC(=O)[C@@]2(OC(=O)c3ccco3)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)n1
InChIKey: KSRIKGOILKPPNR-GXZDQMACSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells expressing luciferase-taggged GRE gene by luciferase reporter gene assay
Measurement: EC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 562.69, ALogP 4.91, HBA 9, HBD 1, PSA 119.59, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)c(Sc1ccccc1)c(C)n2CC(=O)O
InChIKey: PDLCIHCFWCWZDA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK cells assessed as inhibition of PGD2-induced calcium flux
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 311.41, ALogP 4.49, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: BVKCMKBKPMUHOY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK cells assessed as inhibition of PGD2-induced calcium flux
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 345.85, ALogP 5.15, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ccc2n1CC(=O)O
InChIKey: XYCNWYSSGJBPJP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK cells assessed as inhibition of PGD2-induced calcium flux
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 366.27, ALogP 5.49, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2cccc(Cl)c2n1CC(=O)O
InChIKey: UDYKRMHOQKAQNZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 4467 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.27, ALogP 5.49, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2ccc(Cl)cc2n1CC(=O)O
InChIKey: YSBNMIAQDHUQBL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 366.27, ALogP 5.49, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2c(Cl)cccc2n1CC(=O)O
InChIKey: VDGALQGVARKWPY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 1778 nM (pChEMBL 5.75)
Descriptors: MW 366.27, ALogP 5.49, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: URTJMIVKGVYGCU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 349.81, ALogP 4.98, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1c(F)ccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: VAJPAWXFYKFUMH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 363.84, ALogP 5.29, HBA 3, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2c(C#N)c(Cl)ccc2n1CC(=O)O
InChIKey: YPACYKQXMOHNAV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 391.28, ALogP 5.36, HBA 4, HBD 1, PSA 66.02, QED 0.65
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O
InChIKey: PNYMKZXVOIBSMP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.93, ALogP 4.21, HBA 5, HBD 2, PSA 88.4, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: JWYIGNODXSRKGP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.88, ALogP 4.8, HBA 4, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2cc(-c3ccccc3)ccc2n1CC(=O)O
InChIKey: QPZCNPOQSRZYOA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 1778 nM (pChEMBL 5.75)
Descriptors: MW 407.92, ALogP 6.51, HBA 3, HBD 1, PSA 42.23, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)c(Sc1cccc(Cl)c1)c(C)n2CC(=O)O
InChIKey: FFCUWXVMSDAPAN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 1778 nM (pChEMBL 5.75)
Descriptors: MW 345.85, ALogP 5.15, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)c(Sc1ccccc1Cl)c(C)n2CC(=O)O
InChIKey: SHWWFGVUTSBGRN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 5623 nM (pChEMBL 5.25)
Descriptors: MW 345.85, ALogP 5.15, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)c(Sc1ccc(S(C)(=O)=O)cc1)c(C)n2CC(=O)O
InChIKey: KQHIXPPVIKOOLR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 7943 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.5, ALogP 3.9, HBA 5, HBD 1, PSA 76.37, QED 0.72
Compound (SMILES): COc1ccc(Sc2c(C)n(CC(=O)O)c3ccc(C)cc23)cc1
InChIKey: RDWNQKGVOHYXCK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 341.43, ALogP 4.5, HBA 4, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)c(S(=O)(=O)c1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: SFZUWPLSLIVZMS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 377.85, ALogP 3.83, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): COc1cccc(S(=O)(=O)c2c(C)n(CC(=O)O)c3ccc(C)cc23)c1
InChIKey: LTZIPSVUUPYNGF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 373.43, ALogP 3.18, HBA 5, HBD 1, PSA 85.6, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc2c1c(S(=O)(=O)c1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: HVQKOBAIHCZZMN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 420.87, ALogP 3.48, HBA 5, HBD 2, PSA 105.47, QED 0.66
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O
InChIKey: CNMKJYVZCCEGHW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 456.93, ALogP 2.89, HBA 6, HBD 2, PSA 122.54, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2c(C)n(CC(=O)O)c3ccc(C(F)(F)F)cc23)cc1
InChIKey: QWEDSNMFNSHPJW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.43, ALogP 4.64, HBA 5, HBD 1, PSA 85.6, QED 0.6
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2c(Cl)nccc2n1CC(=O)O
InChIKey: XEYDGQLGRXJVCH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 367.26, ALogP 4.89, HBA 4, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIKey: OLADFXRHWWGOMN-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat H3R expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 297.4, ALogP 2.47, HBA 4, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: CMELSLWOMXYKFN-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat H3R expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 283.37, ALogP 2.46, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): Cn1nc(-c2ccc(CCN3CCCC3)cc2)ccc1=O
InChIKey: LDXDTQGGVQBLFC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat H3R expressed in CHO cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 283.38, ALogP 2.09, HBA 4, HBD 0, PSA 38.13, QED 0.86
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(-c3ccccc3)n2)cc1
InChIKey: XIWFPNSSTOCGHV-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat H3R expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 359.47, ALogP 3.93, HBA 4, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1
InChIKey: KTXVIHVCQVKSMA-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat H3R expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 377.46, ALogP 4.07, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): OC[C@H]1O[C@H](n2cc(-c3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: SLCZDPXCZLKLKY-DGTMBMJNSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 307.31, ALogP -1.08, HBA 8, HBD 4, PSA 120.86, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccccc2)n1
InChIKey: XCKWZWHQTKSVSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9-mediated Tolbutamide methlyhydroxylation in human liver microsomes by LCMS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.49, ALogP 3.4, HBA 6, HBD 2, PSA 85.83, QED 0.72
Compound (SMILES): O=C1c2ccccc2C2=NCCc3cccc1c32
InChIKey: SWXXZNFUWOJCOC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 2.62, HBA 2, HBD 0, PSA 29.43, QED 0.59
Compound (SMILES): COc1cc2c3c(c1O)C(=O)c1ccccc1C3=NCC2
InChIKey: GJEMRFWBQJIZTR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 2.34, HBA 4, HBD 1, PSA 58.89, QED 0.74
Compound (SMILES): COc1cc2ccnc3c2c(c1O)C(=O)c1ccccc1-3
InChIKey: SAGDKDKLSFQMAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.28, ALogP 3.16, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(O)cc1c23
InChIKey: YIFJSIDSHVJPGC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 23470 nM (pChEMBL 4.630000114440918)
Descriptors: MW 247.25, ALogP 3.15, HBA 3, HBD 1, PSA 50.19, QED 0.52
Compound (SMILES): COC1=Cc2ccnc3c2c(cc2ccccc23)C1=O
InChIKey: JCEMBQMSQCZTGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 3.57, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): COc1cc2c3c(c1)C(=O)C1=C(CCCC1)C3=NCC2
InChIKey: MUHDXUJYSHTVMF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.33, ALogP 3.11, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COc1cc2c3c(c1)C(O)c1ccccc1C3NCC2
InChIKey: JDANGUZHAQZTQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.33, ALogP 2.33, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): BrC1=NOC2(C1)CN1CCC2CC1.O=C(O)/C=C/C(=O)O
InChIKey: ZIZFHQCQMIICGK-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 245.12, ALogP 1.58, HBA 3, HBD 0, PSA 24.83, QED 0.65