lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(F)cc1
InChIKey: PDGSBHJMRKZCMC-VVMBBGICSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D after 20 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 867.99, ALogP 5.15, HBA 8, HBD 5, PSA 183.24, QED 0.08
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: KYROHQXGJFYIGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.48, ALogP 6.44, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): O=C(N1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: BHUFAMDEGOUAKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 432.4, ALogP 5.31, HBA 2, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): O=C(N1CCOCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: YUNYXRWJEBHDLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 434.37, ALogP 4.15, HBA 3, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): CCCCNC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: KBCABXWNLQBGLN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.38, ALogP 5.21, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): CN1C(=O)C(=CNNc2ccccc2)C(=O)N(C)C1=O
InChIKey: LGZXDAOKXJNCFK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.28, ALogP 0.54, HBA 5, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha4-beta2 expressed in IMR32 cells using [3H]epibatidine
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Clc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1-c1ccccc1
InChIKey: CCCKJPGFLXNAOM-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]iodo-MLA from alpha7 nAChR in rat cerebral cortex after 2 hrs by scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Fc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: CAEIKDBFHUUTFJ-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]iodo-MLA from alpha7 nAChR in rat cerebral cortex after 2 hrs by scintillation counting
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Fc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIKey: NBISLTAKNJACAY-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]iodo-MLA from alpha7 nAChR in rat cerebral cortex after 2 hrs by scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): O=C(NN1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: BZQDATRLDWHLND-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 1043 nM (pChEMBL 5.980000019073486)
Descriptors: MW 447.41, ALogP 4.81, HBA 3, HBD 1, PSA 38.82, QED 0.73
Compound (SMILES): S=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: UGNOTGWYFPEUMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 462.49, ALogP 5.91, HBA 2, HBD 1, PSA 18.51, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2cccc(Cl)c2)c2ccc(Cl)cc2Cl)CC1
InChIKey: IUMLKAWPFRUDQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 480.87, ALogP 6.4, HBA 2, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(F)cc3)nn2)c1)NO
InChIKey: DRTWRJGYTAOGGP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 425.46, ALogP 3.86, HBA 6, HBD 3, PSA 109.14, QED 0.26
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(I)cc3)nn2)c1)NO
InChIKey: OEDQYVKPPIYBLX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.37, ALogP 4.32, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1)NO
InChIKey: KQEPMGXFJLJMIS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 475.47, ALogP 4.74, HBA 6, HBD 3, PSA 109.14, QED 0.22
Compound (SMILES): Clc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: JBYSHMJPLMNRKF-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]iodo-MLA from alpha7 nAChR in rat cerebral cortex after 2 hrs by scintillation counting
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.24, ALogP 4.66, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): Clc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIKey: BQOFUHKUXADYRQ-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]iodo-MLA from alpha7 nAChR in rat cerebral cortex after 2 hrs by scintillation counting
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 319.24, ALogP 4.66, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): Clc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1-c1cccc(Br)c1
InChIKey: AZUKJENWDLWCOX-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]iodo-MLA from alpha7 nAChR in rat cerebral cortex after 2 hrs by scintillation counting
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 363.69, ALogP 4.77, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: GARDWGOCKJCKJY-JGGQBBKZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]iodo-MLA from alpha7 nAChR in rat cerebral cortex after 2 hrs by scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.79, ALogP 3.92, HBA 4, HBD 1, PSA 68.06, QED 0.53
Compound (SMILES): Nc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: GGWGPLLUTLHANR-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]iodo-MLA from alpha7 nAChR in rat cerebral cortex after 2 hrs by scintillation counting
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 299.81, ALogP 3.59, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): Cc1ccc(C(c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: LRFGNVCBHZJPNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 460.45, ALogP 6.05, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): Cc1ccc(C(c2ccc(Cl)cc2Cl)N2CCN(C(=O)NN3CCCCC3)CC2)cc1
InChIKey: SYVLQVMWFLSCFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 461.44, ALogP 5.12, HBA 3, HBD 1, PSA 38.82, QED 0.69
Compound (SMILES): COc1ccc(C(c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: FGRPTQBNAUZPGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 476.45, ALogP 5.75, HBA 3, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Oc3ccccc3)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: VZQAFGHBPVDJEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 538.52, ALogP 7.54, HBA 3, HBD 1, PSA 44.81, QED 0.35
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(F)cc(F)c3)nn2)c1)NO
InChIKey: NURIFHRHUHZHLY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 443.45, ALogP 4, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccc(O)cc3)nn2)c1)NO
InChIKey: MYIMBLLPXYHLHY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.5, ALogP 3.48, HBA 7, HBD 4, PSA 129.37, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(CO)cc(CO)c3)nn2)c1)NO
InChIKey: DAFYMIICLGKZQP-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 467.53, ALogP 2.7, HBA 8, HBD 5, PSA 149.6, QED 0.16
Compound (SMILES): COc1cc(-n2cc(-c3cccc(NC(=O)CCCCCCC(=O)NO)c3)nn2)ccc1F
InChIKey: MAMVMWHNRXWFPT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 455.49, ALogP 3.87, HBA 7, HBD 3, PSA 118.37, QED 0.23
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: FPWJYPHBDVQSKR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.42, ALogP 4.08, HBA 4, HBD 0, PSA 33.95, QED 0.56
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O
InChIKey: JGHTWRZCNLXYPF-UHFFFAOYSA-N
Target: Accessory gene regulator protein A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0I7
Assay: Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 334.67, ALogP 1.93, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): C[C@@H](CC1=NC2C(C=NN2c2ccccc2Cl)C(=O)N1)C(F)(F)F
InChIKey: JPHHGFNKNXDZSD-BVDKZHGWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A L420A mutant expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.75, ALogP 3.2, HBA 4, HBD 1, PSA 57.06, QED 0.9
Compound (SMILES): C[C@H](CC1=NC2C(C=NN2c2ccccc2Cl)C(=O)N1)C(F)(F)F
InChIKey: JPHHGFNKNXDZSD-BGQFSCJGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A L420A mutant expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 358.75, ALogP 3.2, HBA 4, HBD 1, PSA 57.06, QED 0.9
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: VJTWDKLJCDHHRX-FQJRYBMTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils assessed as product formation by cell-intact assay relative to control in presence of 2.5 uM A23187 ionophore
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): Nc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIKey: SFKZKENSOFNBAT-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]iodo-MLA from alpha7 nAChR in rat cerebral cortex after 2 hrs by scintillation counting
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 299.81, ALogP 3.59, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): COc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: OMWWFOOPCXJPLJ-YSVLISHTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]iodo-MLA from alpha7 nAChR in rat cerebral cortex after 2 hrs by scintillation counting
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 314.82, ALogP 4.02, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): COc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIKey: GCGYJAUNGQIOOV-YSVLISHTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]iodo-MLA from alpha7 nAChR in rat cerebral cortex after 2 hrs by scintillation counting
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 314.82, ALogP 4.02, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: KTCTVGKANNGXFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 514.42, ALogP 6.76, HBA 2, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(F)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: AVYPGVSZDDYIPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.41, ALogP 5.88, HBA 2, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(C3CCCCC3)nn2)c1)NO
InChIKey: XPQULOSXGAVNNQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 413.52, ALogP 4.23, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): Nc1ccc(-n2cc(-c3cccc(NC(=O)CCCCCCC(=O)NO)c3)nn2)cc1
InChIKey: ZRAKMWBAXYBNOF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 422.49, ALogP 3.3, HBA 7, HBD 4, PSA 135.16, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1)NO
InChIKey: NEKUMOHJPUSVPP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-n2cc(C3CCCCC3)nn2)c1)NO
InChIKey: SGTCWQOXXQUYHN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 413.52, ALogP 4.1, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CCC)[C@@H](C)O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIKey: KXSGCAPYMUMVSH-VFYPFKDGSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreas alpha-chymotrypsin preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 963.1, ALogP -0.44, HBA 13, HBD 9, PSA 302.21, QED 0.09
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIKey: UVJBPMCZKOGSIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 489.62, ALogP 1.98, HBA 9, HBD 1, PSA 99.1, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccnc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: XHYCVVZBZFPLDA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.61, ALogP 1.67, HBA 9, HBD 0, PSA 91.76, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccncc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: MTCQVCCBRHUPNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 474.61, ALogP 1.67, HBA 9, HBD 0, PSA 91.76, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1
InChIKey: OWCOYDWONSDUKN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.59, ALogP 5.43, HBA 6, HBD 3, PSA 114.93, QED 0.19
Compound (SMILES): N#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: NIKUFUKVJGORCK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 434.41, ALogP -0.15, HBA 8, HBD 5, PSA 170.94, QED 0.15
Compound (SMILES): Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: IDCKXHIGLKQWMM-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.42, ALogP 0.29, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(O)cc2O)NC(SCc2ccccc2)=N1
InChIKey: HGHKZQFWOAHCDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 93500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 459.57, ALogP 5.25, HBA 6, HBD 4, PSA 93.95, QED 0.42
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(SCc2ccccc2)=N1
InChIKey: QZKXCRWQSNLJQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 490.54, ALogP 4.85, HBA 8, HBD 4, PSA 137.09, QED 0.29
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(O)cc2O)NC(NCc2ccccc2)=N1
InChIKey: MTMATWPRRFOMBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 442.52, ALogP 4.11, HBA 6, HBD 5, PSA 105.98, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc(CO)c4)nc(N4CCOCC4)c3s2)CC1
InChIKey: UTNWCQOGZIRULH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 503.65, ALogP 1.76, HBA 9, HBD 1, PSA 99.1, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(N)cc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: XIQSDGCEEMBYPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.64, ALogP 1.85, HBA 9, HBD 1, PSA 104.89, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: JEHTXQHLTKVUGY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 489.63, ALogP 1.25, HBA 10, HBD 1, PSA 117.78, QED 0.56
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(O)cc2O)NC(Nc2ccc([N+](=O)[O-])cc2Cl)=N1
InChIKey: FZNFCLCTTNGMQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 60900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 507.93, ALogP 4.99, HBA 8, HBD 5, PSA 149.12, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NCc2ccccc2)=N1
InChIKey: IEDLVLMGPKSJGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.49, ALogP 3.71, HBA 8, HBD 5, PSA 149.12, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc([N+](=O)[O-])cc2Cl)=N1
InChIKey: NXGCQLHYEBASEL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.9, ALogP 4.59, HBA 10, HBD 5, PSA 192.26, QED 0.22
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=N1
InChIKey: LTRYGAMGZCOPIN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 616.62, ALogP 3.62, HBA 12, HBD 6, PSA 221.07, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)=N1
InChIKey: XVNPEUZODCBZID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 79800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 644.67, ALogP 4.24, HBA 12, HBD 6, PSA 221.07, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)=N1
InChIKey: XRHFLWICCHJVKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 619.62, ALogP 4.13, HBA 12, HBD 6, PSA 221.32, QED 0.12
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nc(S(=O)(=O)Cc3ccccc3)nc2-c2ccc(O)cc2O)cc1
InChIKey: HMSBAZGHWONPDU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.55, ALogP 4.4, HBA 7, HBD 3, PSA 129.48, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: DKVYWIZHXFHHNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 490.62, ALogP 0.64, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): CC(C)(O)c1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1
InChIKey: KYBJEPGFZBUXMW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.49, ALogP 3.3, HBA 7, HBD 2, PSA 87.16, QED 0.55
Compound (SMILES): Cc1nc(S(=O)(=O)Cc2ccccc2)nc(-c2ccc(O)cc2O)c1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: SGBCBBPNEGMTLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.52, ALogP 4, HBA 9, HBD 3, PSA 172.62, QED 0.18
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN)=N1
InChIKey: OGASXTFKHUDJSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 398.38, ALogP 1.38, HBA 9, HBD 6, PSA 175.14, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(N/N=C/c2ccco2)=N1
InChIKey: NXYGZCMJJJUWNN-WYMPLXKRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.45, ALogP 3.14, HBA 10, HBD 5, PSA 174.62, QED 0.2
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(N/N=C/c2cccs2)=N1
InChIKey: RWTKRIMHRRHEMB-WYMPLXKRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.52, ALogP 3.6, HBA 10, HBD 5, PSA 161.48, QED 0.2
Compound (SMILES): CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIKey: LEXMMFPAPDGYGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 372.45, ALogP 1.79, HBA 9, HBD 2, PSA 110.28, QED 0.72
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(C)(=O)=O)CC3)cc2n1
InChIKey: XAZDYPNMXGDMSA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 504.64, ALogP 0.95, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(C(C)(C)O)cc2n1
InChIKey: SFWTVVNNVHWDEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.48, ALogP 2.1, HBA 9, HBD 2, PSA 110.28, QED 0.7
Compound (SMILES): N=C(N)NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O
InChIKey: VZFNTNJRDFGPHL-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 443.84, ALogP 0.63, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
InChIKey: LWPLEHFGBRFRKI-BBFKVXDGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to TNF-alpha (unknown origin)
Measurement: Kd = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 516.68, ALogP 4.13, HBA 6, HBD 3, PSA 128.97, QED 0.48
Compound (SMILES): CC1=NN(C2=NC(C)=C(C(=O)Nc3cccc([N+](=O)[O-])c3)C(c3ccc(O)cc3O)N2)C(=O)/C1=C/c1ccco1
InChIKey: DIVIUSUTSYDWGC-FYJGNVAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 542.51, ALogP 3.81, HBA 10, HBD 4, PSA 182.9, QED 0.21
Compound (SMILES): CC1=NN(C2=NC(C)=C(C(=O)Nc3cccc([N+](=O)[O-])c3)C(c3ccc(O)cc3O)N2)C(=O)/C1=C/c1cccs1
InChIKey: CTYXIXSMACYNBZ-FYJGNVAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.58, ALogP 4.28, HBA 10, HBD 4, PSA 169.76, QED 0.21
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3ccco3)SC2=S)=N1
InChIKey: MIMZYJIUTJGFBJ-UDWIEESQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 99300 nM (pChEMBL 4)
Descriptors: MW 592.62, ALogP 3.92, HBA 12, HBD 5, PSA 182.57, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3cccs3)SC2=S)=N1
InChIKey: IILFADDIUOHEAD-UDWIEESQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 608.68, ALogP 4.39, HBA 12, HBD 5, PSA 169.43, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3ccccc3)SC2=S)=N1
InChIKey: CJMLIHLVNSBIDD-WSDLNYQXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.65, ALogP 4.33, HBA 11, HBD 5, PSA 169.43, QED 0.12
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1
InChIKey: GQIJYUMTOUBHSH-IJIVKGSJSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 271.32, ALogP 2.61, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: OWFHDXINKUZAPM-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): CCN(CC)CCOc1ccc([C@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: KOJRQQVBJKHPBA-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.57, ALogP 5.94, HBA 5, HBD 1, PSA 51.16, QED 0.48
Compound (SMILES): CCN(CC)CCOc1ccc([C@@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: KOJRQQVBJKHPBA-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.57, ALogP 5.94, HBA 5, HBD 1, PSA 51.16, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2ccccc21
InChIKey: XGBCSOIWOMCTLG-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1
InChIKey: VQQSDPZPWPCNKN-CXUHLZMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 294.76, ALogP 2.74, HBA 3, HBD 1, PSA 72.52, QED 0.88
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2ccccc21
InChIKey: XGBCSOIWOMCTLG-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21
InChIKey: UHHJAEWQYDXZDY-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21
InChIKey: UHHJAEWQYDXZDY-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): CCN(CC)CCOc1ccc([C@H]2Oc3cc(F)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: FEVNXNWGPTZNEC-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.56, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): CCN(CC)CCOc1ccc([C@@H]2Oc3cc(F)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: FEVNXNWGPTZNEC-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.56, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2cc(F)ccc21
InChIKey: KLRGEDJTDSUZSF-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 501.6, ALogP 6.61, HBA 5, HBD 1, PSA 51.16, QED 0.43
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2cc(F)ccc21
InChIKey: KLRGEDJTDSUZSF-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.6, ALogP 6.61, HBA 5, HBD 1, PSA 51.16, QED 0.43
Compound (SMILES): CN(C)CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccccc2OCC3)cc1
InChIKey: WPJLHHRTPCVRPU-HHHXNRCGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccccc2OCC3)cc1
InChIKey: WPJLHHRTPCVRPU-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: YVAJBGGOMIUCAI-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: IRZRURKICLRQNH-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: IRZRURKICLRQNH-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21
InChIKey: BHYFKQDXXVAJEL-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21
InChIKey: BHYFKQDXXVAJEL-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: MEGWHNJGIHFDSO-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: MEGWHNJGIHFDSO-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(OC)ccc21
InChIKey: IFCSDJGUXGRSFR-JGCGQSQUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 1736 nM (pChEMBL 5.760000228881836)
Descriptors: MW 513.63, ALogP 6.4, HBA 6, HBD 0, PSA 49.39, QED 0.36
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(OC)ccc21
InChIKey: IFCSDJGUXGRSFR-YTTGMZPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.63, ALogP 6.4, HBA 6, HBD 0, PSA 49.39, QED 0.36
Compound (SMILES): C=CCC(=C)/C=C/[C@@](C)(O)[C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@](C)(CCOS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@@]7(C)O[C@@]6(C)CC[C@H](C)[C@H]5O[C@H]4C[C@@]3(C)O[C@H]2CC1=C.[Na+].[Na+]
InChIKey: PIVLKIITAUMIHS-HFSSXRNFSA-L
Target: Ras-related protein Rap-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62834
Assay: Binding affinity to RAP1A in human RBC membrane by Western blot analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1127.37
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1cccc(OCCN3CCSCC3)c1)C1=C2CCOc2cc(O)ccc21
InChIKey: IYLBPELTTFJGJQ-LJAQVGFWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.62, ALogP 5.35, HBA 7, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: YVAJBGGOMIUCAI-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OFYZVZJXVRFMIW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C1=C2CCCOc2cc(O)ccc21
InChIKey: OIQSBYJZYXZTOT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)c(Cl)c1)=NCC2
InChIKey: STEAFPVOWXZUDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.22, ALogP 4.4, HBA 3, HBD 0, PSA 30.82, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)=NCC2
InChIKey: WGTCMJBJRPKENJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of histidine-tagged human recombinant p38alpha after 120 mins by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.33, ALogP 3.1, HBA 3, HBD 0, PSA 30.82, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)=NCC2
InChIKey: PAYKLHWMLACKAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.77, ALogP 3.75, HBA 3, HBD 0, PSA 30.82, QED 0.86
Compound (SMILES): COc1cccc(C2=NCCc3cc(OC)c(OC)cc32)c1
InChIKey: OGVNHOMELRLNEM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.35, ALogP 3.11, HBA 4, HBD 0, PSA 40.05, QED 0.87
Compound (SMILES): CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
InChIKey: YPZYGIQXBGHDBH-UZHRAPRISA-M
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 751.01, ALogP 6.19, HBA 10, HBD 4, PSA 161.21, QED 0.17
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OFYZVZJXVRFMIW-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48