lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C/C(=O)N[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: AXDJCFLQRCIEQQ-PPABOGAYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 406.53, ALogP 4, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc4ccccc4n3)c1)C1CC1)CCCCCC2
InChIKey: SDTMABKCCPYZQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 530.65, ALogP 5.9, HBA 6, HBD 2, PSA 109.5, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](NC(=O)Cc2ccccc2)CC1
InChIKey: XZOKAVQRCFCUKF-YLIUREIVSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 456.59, ALogP 4.66, HBA 3, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): CC(C)C(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: VDVDBLXUHMXJMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 485.61, ALogP 4.33, HBA 7, HBD 2, PSA 114.43, QED 0.54
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N/C1=C/CCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: JHCGDWGOFAFCAS-GVMVEIQHSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibitory concentration against VLA-4 receptor using human VCAM-VLA-4 binding assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.57, ALogP 1.08, HBA 6, HBD 6, PSA 170.85, QED 0.36
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: MGIDLYMCJUPDJL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 308.3, ALogP 1.34, HBA 6, HBD 1, PSA 81.39, QED 0.61
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(I)cc3)c1)C1CC1)CCCCCC2
InChIKey: KDCDFBRQEIKTIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 605.49, ALogP 5.95, HBA 5, HBD 2, PSA 96.61, QED 0.34
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: NGAVDUHEDAGRSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 431.55, ALogP 4.31, HBA 5, HBD 2, PSA 96.61, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccccc4)nc23)cc1
InChIKey: VDQCSFLDMCNJPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 426.44, ALogP 3.69, HBA 7, HBD 2, PSA 102.55, QED 0.46
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: RSTZPOQSPRAZIO-BZSNNMDCSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibitory concentration against VLA-4 receptor using human VCAM-VLA-4 binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 524.67, ALogP 0.78, HBA 8, HBD 6, PSA 170.85, QED 0.3
Compound (SMILES): CC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: JDAOAIAUVIWPFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 319.32, ALogP 1.99, HBA 6, HBD 1, PSA 81.29, QED 0.61
Compound (SMILES): Cc1cccc(C)c1S(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: IGPFSCHANMGPFR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 507.65, ALogP 5.96, HBA 5, HBD 2, PSA 96.61, QED 0.43
Compound (SMILES): CC(=O)c1c(O)n(O)c2cc(NC(=O)c3cccs3)ccc12
InChIKey: JNRVUYYOUJFYCM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.34, ALogP 3.1, HBA 6, HBD 3, PSA 91.56, QED 0.51
Compound (SMILES): CC(CC(=O)O)SCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2
InChIKey: ULSOCMANROLXHS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 629.25, ALogP 9.12, HBA 6, HBD 1, PSA 64.35, QED 0.16
Compound (SMILES): CC[C@@H](CSCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)O
InChIKey: CSMUMGBDUUSWKP-YNMFNDETSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 643.27, ALogP 9.36, HBA 6, HBD 1, PSA 64.35, QED 0.15
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: NEZHBWRILJOYRL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 396.41, ALogP 3.68, HBA 6, HBD 2, PSA 93.32, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](OC(=O)NCCc2ccccc2)CC1
InChIKey: HIQQEOBPPMTMEU-BEESLVRJSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 486.61, ALogP 5.27, HBA 4, HBD 2, PSA 76.66, QED 0.43
Compound (SMILES): C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cccc3c2OCC3)(c2ccccc2)CC1
InChIKey: NOZKRCHAOVUCLL-PGCGBBBBSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 434.54, ALogP 4.14, HBA 4, HBD 2, PSA 76.66, QED 0.64
Compound (SMILES): C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cc(F)ccc2O)(c2ccccc2)CC1
InChIKey: QMXNMCBRGFCGPH-DQMBHMMVSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.49, ALogP 4.05, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NCCCc3ccccc3)nc3ccccc3n12
InChIKey: UXESUNGICYNFRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 395.47, ALogP 4.08, HBA 6, HBD 1, PSA 64.22, QED 0.44
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cccc4cccnc34)c1)C1CC1)CCCCCC2
InChIKey: JUAWRCUWVAJJIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 530.65, ALogP 5.9, HBA 6, HBD 2, PSA 109.5, QED 0.32
Compound (SMILES): C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cccnc2OC)(c2ccccc2)CC1
InChIKey: DRSPPMKPAQAORZ-DQMBHMMVSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 423.51, ALogP 3.61, HBA 5, HBD 2, PSA 89.55, QED 0.63
Compound (SMILES): O=C(O)c1ccc(C[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)cc1
InChIKey: YVMADKYPKNLVGU-BVUBDWEXSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Inhibition of [3H]-AMPA binding to human GluR2 receptors expressed in HEK 293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.38, ALogP 2.41, HBA 3, HBD 3, PSA 86.63, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](NC(=O)c2ccccc2)CC1
InChIKey: FNTCVZSPYIRDGT-UEZMCPDZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 442.56, ALogP 4.74, HBA 3, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): CCCC(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: ZCSGMVSDPDUOEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 485.61, ALogP 4.47, HBA 7, HBD 2, PSA 114.43, QED 0.51
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCC3)C2CC2)c1
InChIKey: LZZGJWXZAAPEDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 417.53, ALogP 3.92, HBA 5, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCOC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: YFLMASPIUUJYCM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 627.21, ALogP 8.44, HBA 6, HBD 1, PSA 73.58, QED 0.16
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](NC(=O)CCc2ccccc2)CC1
InChIKey: RFWXEKPFHGQQNE-BEESLVRJSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.61, ALogP 5.05, HBA 3, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): CCCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: QGWCCQLWCCPQHO-PGCGBBBBSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.57, ALogP 4.83, HBA 4, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): C/C=C/C(=O)N[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: AXDJCFLQRCIEQQ-ZVAUEBCSSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.53, ALogP 4, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCC3)C2CC2)c1
InChIKey: GSGZEKIYJDRTOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 415.51, ALogP 4.04, HBA 5, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): CC(=O)c1c(O)n(O)c2cc(NC(=O)c3cnc4ccccc4n3)ccc12
InChIKey: LNYFPFSFEGBEKM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 362.35, ALogP 2.98, HBA 7, HBD 3, PSA 117.34, QED 0.38
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)Cc2nnn[nH]2)n3Cc2ccc(Cl)cc2)S1
InChIKey: ZXTQNTHPGKKAHX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 635.24, ALogP 8.35, HBA 7, HBD 1, PSA 81.51, QED 0.16
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: FDNUKFIVCORAHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 395.42, ALogP 3.21, HBA 6, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): C=C(C)CNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: DTLWZEDYCSCOCY-PGCGBBBBSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.55, ALogP 4.61, HBA 4, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): Cn1c(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n2c2ccccc21
InChIKey: CLKHKOVNJLVWFV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 326.74, ALogP 1.99, HBA 6, HBD 0, PSA 61.3, QED 0.54
Compound (SMILES): O=C(Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1)NC1CCCCC1
InChIKey: DVTBQQZLFKETBF-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.44, ALogP 4.27, HBA 5, HBD 4, PSA 103.59, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](OC(=O)Nc2ccccc2)CC1
InChIKey: ACCHYZSJAZWAIX-LMBZAKDXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.56, ALogP 5.55, HBA 4, HBD 2, PSA 76.66, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1
InChIKey: HTBRQSCIUVUCRL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 381.4, ALogP 3.29, HBA 6, HBD 1, PSA 81.29, QED 0.52
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: FQDGABDTUJIKQM-WMEOFMBSSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibitory concentration against VLA-4 receptor using human VCAM-VLA-4 binding assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 488.59, ALogP 0.96, HBA 6, HBD 6, PSA 170.85, QED 0.36
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)C=C(C)C)CC1
InChIKey: XWMBKNKEKPQNSA-PGCGBBBBSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 420.55, ALogP 4.39, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): COCCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: ATFDDXWUSRKCHJ-PGCGBBBBSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 454.57, ALogP 4.07, HBA 5, HBD 2, PSA 85.89, QED 0.53
Compound (SMILES): C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cc(F)ccc2OC)(c2ccccc2)CC1
InChIKey: VTCKMYVOLGVXOP-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 440.52, ALogP 4.36, HBA 4, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): COC(=O)N[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: HBDPGSXHNFQMBE-QRTMHTFLSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 396.49, ALogP 3.66, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NCC2(c3ccccc3)CCC(=O)CC2)cc1
InChIKey: UXOGTRHNJBUXCE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.51, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): NC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: BYLKXTBRJNXJAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 522.62, ALogP 4.45, HBA 6, HBD 3, PSA 139.7, QED 0.42
Compound (SMILES): COc1cccc(C(=O)NCC2(c3ccccc3)CCC(=O)CC2)c1
InChIKey: UTCUVIWUXLZPSV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.42, ALogP 3.51, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): O=C1CCC(CNC(=O)c2cccc(Cl)c2)(c2ccccc2)CC1
InChIKey: WTZGUTZHSCGYPK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 341.84, ALogP 4.15, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CNc1ccccc1C(=O)NCC1(c2ccccc2)CCC(=O)CC1
InChIKey: KQKDNARXKISFDR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336.44, ALogP 3.54, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCCC3)nc3ccccc3n12
InChIKey: JGLOHIDMAGTNKS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 359.43, ALogP 3.78, HBA 6, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): CC(C)CC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: BMLVFCSZGJVQSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 520.65, ALogP 5.85, HBA 6, HBD 2, PSA 120.4, QED 0.4
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ccccc3n12
InChIKey: QFQPDPFKUGXQSB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 345.41, ALogP 3.39, HBA 6, HBD 1, PSA 64.22, QED 0.62
Compound (SMILES): O=c1n(-c2ccc(Cl)cc2)nc2c(NC3CCCCC3)nc3ccccc3n12
InChIKey: NRFQPBASKWHNSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.88, ALogP 4.43, HBA 6, HBD 1, PSA 64.22, QED 0.56
Compound (SMILES): Cc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: XHVPSVUOSSODBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 292.3, ALogP 1.64, HBA 5, HBD 1, PSA 72.16, QED 0.58
Compound (SMILES): CCCC(=O)N[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: ZTWFYZSLDAUNEM-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.54, ALogP 4.22, HBA 3, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1
InChIKey: NCXUMVDNZWMXMO-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 387.39, ALogP 4.46, HBA 5, HBD 4, PSA 103.59, QED 0.31
Compound (SMILES): CCC(c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: YXDSUTZGWOOLTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 502.03, ALogP 6, HBA 5, HBD 2, PSA 96.61, QED 0.43
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)Cc2ccccc2)CC1
InChIKey: XZOKAVQRCFCUKF-VJKVHKQMSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 456.59, ALogP 4.66, HBA 3, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)c2ccccc2)CC1
InChIKey: FNTCVZSPYIRDGT-LMBZAKDXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 442.56, ALogP 4.74, HBA 3, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: YMTRBVAUCZRCRY-DQMBHMMVSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.51, ALogP 3.83, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): C=CCOC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: GGYFUJKXUNXMMA-WBANQOEISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.51, ALogP 4.64, HBA 5, HBD 1, PSA 73.86, QED 0.49
Compound (SMILES): COCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: MELFLAYACWQVEH-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.54, ALogP 3.68, HBA 5, HBD 2, PSA 85.89, QED 0.58
Compound (SMILES): N#Cc1c(Br)n(C2OC(CO)C(O)C2O)c2ncnc(N)c12
InChIKey: VGLVPHRWFSFJJL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67462 nM (pChEMBL 4.171000003814697)
Descriptors: MW 370.16, ALogP -0.74, HBA 9, HBD 4, PSA 150.44, QED 0.54
Compound (SMILES): N#Cc1c(N)n(C2OC(CO)C(O)C2O)c2ncnc(N)c12
InChIKey: GPEPWIICLLUDAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 306.28, ALogP -1.92, HBA 10, HBD 5, PSA 176.46, QED 0.42
Compound (SMILES): C=CCN(CC=C)C(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: UPRONKUHHRWUCL-UEZMCPDZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 462.59, ALogP 5.12, HBA 4, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): O=C1CCC(CNC(=O)c2ccccc2)(c2ccccc2)CC1
InChIKey: HGFLYEDRGJKJDO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.39, ALogP 3.5, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](OC(=O)Nc2ccccc2)CC1
InChIKey: ACCHYZSJAZWAIX-UEZMCPDZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.56, ALogP 5.55, HBA 4, HBD 2, PSA 76.66, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](OC(N)=O)CC1
InChIKey: YJNFRJDRKNHYSE-VVOJOOEHSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.46, ALogP 3.4, HBA 4, HBD 2, PSA 90.65, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12
InChIKey: OGJOOTFUMYNIHE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 312.72, ALogP 1.98, HBA 5, HBD 1, PSA 72.16, QED 0.58
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12
InChIKey: WCKOWZHGRPXWIG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.26, ALogP 1.47, HBA 5, HBD 1, PSA 72.16, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1
InChIKey: SQVXWIUVAILQRH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OC)cc3o2)cc1
InChIKey: LGTXUFBDCDFQIU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 49720 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): C=CCN(CC=C)C(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: UPRONKUHHRWUCL-LMBZAKDXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 462.59, ALogP 5.12, HBA 4, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): C=CCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: OUTNWGHCZPJTNS-WBANQOEISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.53, ALogP 4.22, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): COCCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: MELFLAYACWQVEH-WBANQOEISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.54, ALogP 3.68, HBA 5, HBD 2, PSA 85.89, QED 0.58
Compound (SMILES): CC(NC(=O)C(CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: OJCFZTVYDSKXNM-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): C=CCOC(=O)N[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: JVCNBEKOOOPXNX-WBANQOEISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.53, ALogP 4.22, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cc(Cl)ccc2OC)(c2ccccc2)CC1
InChIKey: OLGAUVPQCDFVLG-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 456.97, ALogP 4.87, HBA 4, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cccc(Cl)c2O)(c2ccccc2)CC1
InChIKey: ZYIYWVIHJSRUJO-OWWJJEGGSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 442.94, ALogP 4.57, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: XLTFNNCXVBYBSX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-induced NO production in LPS-stimulated mouse BV2 cells after 24 hrs
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
InChIKey: RTIXKCRFFJGDFG-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): COCCCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: ATFDDXWUSRKCHJ-WVPZODRTSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454.57, ALogP 4.07, HBA 5, HBD 2, PSA 85.89, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(C)=O)CC1
InChIKey: DXHXJHUSVHQWQI-OKDJAKQTSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 380.49, ALogP 3.44, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: IYMWLYWBYFPVAA-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.54, ALogP 4.44, HBA 4, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)N(C)CC1(c2ccccc2)CCNCC1
InChIKey: PHZMFDRLKALSLS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.45, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(c2ccccc2)CCC(=O)CC1
InChIKey: UKGSOOLBHCJVBI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.45, ALogP 3.9, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](OC(=O)NCCCc2ccccc2)CC1
InChIKey: ZIMNTXWUCKMDFT-MGHSXBRPSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 500.64, ALogP 5.66, HBA 4, HBD 2, PSA 76.66, QED 0.35
Compound (SMILES): O=C(O)CNC(=O)C(CC(=O)NO)Cc1ccccc1
InChIKey: BJIUVEHHZIJOGS-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 280.28, ALogP -0.06, HBA 4, HBD 4, PSA 115.73, QED 0.41
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NCCc3ccccc3)nc3ccccc3n12
InChIKey: SAPMQYTZNDHFIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 381.44, ALogP 3.69, HBA 6, HBD 1, PSA 64.22, QED 0.5
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NCc3ccccc3)nc3ccccc3n12
InChIKey: ZUEKHVLHKBLSKT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 367.41, ALogP 3.65, HBA 6, HBD 1, PSA 64.22, QED 0.53
Compound (SMILES): C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cccc(Cl)c2OC)(c2ccccc2)CC1
InChIKey: OMVZWNFXQRGZRL-KJDSRRNHSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 456.97, ALogP 4.87, HBA 4, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): O=C(O)CNC(=O)C(Cc1ccccc1)C(=O)NO
InChIKey: GVBPRTLYHQOKRI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 266.25, ALogP -0.45, HBA 4, HBD 4, PSA 115.73, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)CCc2ccccc2)CC1
InChIKey: RFWXEKPFHGQQNE-XVTQMYCESA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 470.61, ALogP 5.05, HBA 3, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIKey: YZQRAQOSAPWELU-UHFFFAOYSA-O
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit wild type expressed in recombinant baculovirus
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.35, ALogP 3.62, HBA 1, HBD 2, PSA 39.9, QED 0.47
Compound (SMILES): COc1ccccc1C(=O)NCC1(c2ccccc2)CCOC(=O)CC1
InChIKey: DBATVNQYVGHPQA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.42, ALogP 3.09, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)NCC(c1ccccc1)C(C)C
InChIKey: XVFLGHVOMBWJAC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 297.4, ALogP 3.86, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1cccc(COc2ccc(-c3nn(CCC#N)c(=O)o3)cc2)c1
InChIKey: XWMZCXARFGHYSJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 351.36, ALogP 3, HBA 7, HBD 0, PSA 90.28, QED 0.65
Compound (SMILES): COc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: ZYQXVDBRPIHOGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 320.46, ALogP 4.51, HBA 5, HBD 1, PSA 55.24, QED 0.88
Compound (SMILES): O=c1n(-c2cccc(F)c2)nc2c(NC3CCCC3)nc3ccccc3n12
InChIKey: VPJSDBCWKVHQQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 363.4, ALogP 3.53, HBA 6, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): Cc1cccc(-n2nc3c(NC4CCCC4)nc4ccccc4n3c2=O)c1
InChIKey: WITWYNVZVUALQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 359.43, ALogP 3.7, HBA 6, HBD 1, PSA 64.22, QED 0.61
Compound (SMILES): Cc1cccc(COc2ccc(-c3nn(CCC#N)c(=O)o3)cc2)c1
InChIKey: PANXUDFHDQCZBX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.36, ALogP 3.3, HBA 6, HBD 0, PSA 81.05, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](OC(=O)NC(C)C)CC1
InChIKey: LBBIORIJGUPNSP-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 424.54, ALogP 4.44, HBA 4, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)NCC1(c2ccccc2)CCC(=O)CC1
InChIKey: RJSMFDVWSTTYQJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.42, ALogP 3.51, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: QKNDCRMJDZLFEG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2ccccc12
InChIKey: BUEVXCMRYKDSMY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 256.69, ALogP 4.11, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): CNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: AREGPDFKGNNJAE-QRTMHTFLSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 396.49, ALogP 3.66, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: OPHKKQQCOYMLPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): C=C(C)CNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: DTLWZEDYCSCOCY-WVPZODRTSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.55, ALogP 4.61, HBA 4, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): Cn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21
InChIKey: OLLSKNKUQGSHMV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 292.3, ALogP 1.34, HBA 6, HBD 0, PSA 61.3, QED 0.53
Compound (SMILES): C[S+]([O-])c1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: FLLOWHGYYIGHGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.53, ALogP 4.24, HBA 5, HBD 1, PSA 69.07, QED 0.82