lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cccc2c1nc(N)c1nn(-c3ccccc3)c(=O)n12
InChIKey: IFVBJMJLUJWSRR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards Adenosine A2A receptor of bovine striatal membrane using [3H]-CGS- at 20 uM
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 292.3, ALogP 1.2, HBA 7, HBD 2, PSA 104.23, QED 0.51
Compound (SMILES): Nc1nc2c(NCc3ccccc3)cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: WTPLIJMXPIILJW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards Adenosine A2A receptor of bovine striatal membrane using [3H]-CGS- at 20 uM
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 382.43, ALogP 3.23, HBA 7, HBD 2, PSA 90.24, QED 0.5
Compound (SMILES): Nc1nc2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12
InChIKey: NIZXSXMPQDEUGH-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 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 295.28, ALogP 1.75, HBA 6, HBD 1, PSA 78.21, QED 0.58
Compound (SMILES): Cc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: MMPATMDCBUZKKZ-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 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 291.31, ALogP 1.92, HBA 6, HBD 1, PSA 78.21, QED 0.58
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)OCCCc1c[nH]cn1
InChIKey: KGXJHUVXYVKIPB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 327.31, ALogP 3.29, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): Nc1ccc(CNC(=O)OCCCc2c[nH]cn2)cc1
InChIKey: YLWSHUHEOAKOBV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.32, ALogP 1.85, HBA 4, HBD 3, PSA 93.03, QED 0.55
Compound (SMILES): C#CCn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21
InChIKey: YAVYHPKGKNQGSW-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 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 316.32, ALogP 1.43, HBA 6, HBD 0, PSA 61.3, QED 0.53
Compound (SMILES): O=C(Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1)c1ccc2ccccc2c1
InChIKey: LGNVQIXVQWIJPW-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: Q9QLI9
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza B/Lee/40 RNP
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 422.44, ALogP 5.22, HBA 5, HBD 3, PSA 91.56, QED 0.27
Compound (SMILES): C=CCNC(=O)N[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: DWUAIAOAUXYSMK-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 421.54, ALogP 3.79, HBA 3, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): CCC(OCCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)O
InChIKey: JCBSPQXPBDDSEZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 627.21, ALogP 8.44, HBA 6, HBD 1, PSA 73.58, QED 0.15
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2
InChIKey: IMGYHMWKXPOZTP-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 479.6, ALogP 5.35, HBA 5, HBD 2, PSA 96.61, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1
InChIKey: IOBXTEVGZJYPFM-JLHYYAGUSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: Q9QLI9
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza B/Lee/40 RNP
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 432.86, ALogP 5.12, HBA 5, HBD 3, PSA 91.56, QED 0.23
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)SC)CC1
InChIKey: ZYFFPUYDMLLXMK-QRTMHTFLSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 412.56, ALogP 4.38, HBA 4, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): O=C(O)C(=O)/C=C(\O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIKey: VQORVIRHFMXBSL-STZFKDTASA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 413.9, ALogP 4.26, HBA 4, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1
InChIKey: QVKWVFCKHMNJEQ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: Q9QLI9
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza B/Lee/40 RNP
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 431.4, ALogP 4.16, HBA 6, HBD 5, PSA 140.89, QED 0.24
Compound (SMILES): C=CCOC(=O)N[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: JVCNBEKOOOPXNX-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 422.53, ALogP 4.22, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](OC(=O)NCCO)CC1
InChIKey: KRMMNVYQRZEFBH-DQMBHMMVSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 1793 nM (pChEMBL 5.75)
Descriptors: MW 426.51, ALogP 3.02, HBA 5, HBD 3, PSA 96.89, QED 0.6
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
InChIKey: NZOONKHCNQFYCI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Compound was tested for its binding activity towards 5-lipoxygenase activating protein (FLAP)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CN(Cc1ccccc1)C(=O)OCCCc1c[nH]cn1
InChIKey: XWJGYIXBAWQEBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 273.34, ALogP 2.61, HBA 3, HBD 1, PSA 58.22, QED 0.82
Compound (SMILES): O=C(Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1)c1ccccc1
InChIKey: DTEXPTGYCIEZRU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: Q9QLI9
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza B/Lee/40 RNP
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 372.38, ALogP 4.07, HBA 5, HBD 3, PSA 91.56, QED 0.37
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NCC(c3ccccc3)c3ccccc3)nc3ccccc3n12
InChIKey: DGGBTTQRSUZHEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells using [125I]AB-MECA at 1 uM
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 457.54, ALogP 5.28, HBA 6, HBD 1, PSA 64.22, QED 0.37
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2
InChIKey: CJHRPARPKUPGLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 480.59, ALogP 4.74, HBA 6, HBD 2, PSA 109.5, QED 0.53
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccccc1
InChIKey: QXZSEJLYYQDPRN-VURMDHGXSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 192.17, ALogP 1.24, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): Cc1cccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)c1
InChIKey: WBWXHIDWORQIJS-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 292.3, ALogP 1.64, HBA 5, HBD 1, PSA 72.16, QED 0.58
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: UUODQJJEITZOBY-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 278.27, ALogP 1.33, HBA 5, HBD 1, PSA 72.16, QED 0.57
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCCCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: PENRQVQQEGPKSY-YSTUSHMSSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 502.61, ALogP 1.35, HBA 6, HBD 6, PSA 170.85, QED 0.35
Compound (SMILES): O=c1n(-c2cccc(F)c2)nc2c(NC3CCCCC3)nc3ccccc3n12
InChIKey: PXJDBNRVKHKYTH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards Adenosine A2A receptor of bovine striatal membrane using [3H]-CGS- at 20 uM
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 377.42, ALogP 3.92, HBA 6, HBD 1, PSA 64.22, QED 0.59
Compound (SMILES): Cc1cccc(-n2nc3c(NC4CCCCC4)nc4ccccc4n3c2=O)c1
InChIKey: AMXKVGAJMUQALJ-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 373.46, ALogP 4.09, HBA 6, HBD 1, PSA 64.22, QED 0.59
Compound (SMILES): CCC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: IJEXPAQIPFKTDH-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.35, ALogP 2.38, HBA 6, HBD 1, PSA 81.29, QED 0.62
Compound (SMILES): C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: OUTNWGHCZPJTNS-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 422.53, ALogP 4.22, HBA 4, HBD 2, PSA 76.66, QED 0.62
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 456.59, ALogP 4.66, HBA 3, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: MGIDLYMCJUPDJL-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.3, ALogP 1.34, HBA 6, HBD 1, PSA 81.39, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccccc4)nc23)cc1
InChIKey: VDQCSFLDMCNJPQ-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 = 960 nM (pChEMBL 6.019999980926514)
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: Inhibition of VLA-4 binding to recombinant human VCAM using Ramos cell assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 319.32, ALogP 1.99, HBA 6, HBD 1, PSA 81.29, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: NEZHBWRILJOYRL-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 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 396.41, ALogP 3.68, HBA 6, HBD 2, PSA 93.32, QED 0.49
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NCCCc3ccccc3)nc3ccccc3n12
InChIKey: UXESUNGICYNFRJ-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 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 395.47, ALogP 4.08, HBA 6, HBD 1, PSA 64.22, QED 0.44
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 ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Inhibition of [3H]-KA binding to iontropic glutamate receptor 5
Measurement: Ki = 17130 nM (pChEMBL 4.769999980926514)
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 442.56, ALogP 4.74, HBA 3, HBD 2, PSA 67.43, QED 0.56
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.53, ALogP 4, HBA 3, HBD 2, PSA 67.43, QED 0.68
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), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 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 = 3.75 nM (pChEMBL 8.430000305175781)
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.55, ALogP 4.61, HBA 4, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1
InChIKey: HTBRQSCIUVUCRL-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 = 1.47 nM (pChEMBL 8.829999923706055)
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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.59, ALogP 0.96, HBA 6, HBD 6, PSA 170.85, QED 0.36
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 396.49, ALogP 3.66, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCCC3)nc3ccccc3n12
InChIKey: JGLOHIDMAGTNKS-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 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 359.43, ALogP 3.78, HBA 6, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ccccc3n12
InChIKey: QFQPDPFKUGXQSB-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 = 0.42 nM (pChEMBL 9.380000114440918)
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 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 = 56.1 nM (pChEMBL 7.25)
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 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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 292.3, ALogP 1.64, HBA 5, HBD 1, PSA 72.16, QED 0.58
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2087 nM (pChEMBL 5.679999828338623)
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: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 306.28, ALogP -1.92, HBA 10, HBD 5, PSA 176.46, QED 0.42
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
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 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 = 114 nM (pChEMBL 6.940000057220459)
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 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 = 63 nM (pChEMBL 7.199999809265137)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.53, ALogP 4.22, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): CC(NC(=O)C(CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: OJCFZTVYDSKXNM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against rabbit kidney aminopeptidase using 10 nM of [3H]Leu-enkephalin as substrate
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.53, ALogP 4.22, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: XLTFNNCXVBYBSX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Binding affinity to PKM2 (unknown origin) assessed as oxidation of beta-NADH by spectrophotometry based LDH coupled assay
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
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: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 424.54, ALogP 4.44, HBA 4, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)C(CC(=O)NO)Cc1ccccc1
InChIKey: BJIUVEHHZIJOGS-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of enkephalinase purified from rat kidney.
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 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 = 201 nM (pChEMBL 6.699999809265137)
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 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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 367.41, ALogP 3.65, HBA 6, HBD 1, PSA 64.22, QED 0.53
Compound (SMILES): O=C(O)CNC(=O)C(Cc1ccccc1)C(=O)NO
InChIKey: GVBPRTLYHQOKRI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against rabbit kidney aminopeptidase using 10 nM of [3H]Leu-enkephalin as substrate
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 266.25, ALogP -0.45, HBA 4, HBD 4, PSA 115.73, QED 0.32
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 D816V 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): COc1cccc(COc2ccc(-c3nn(CCC#N)c(=O)o3)cc2)c1
InChIKey: XWMZCXARFGHYSJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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), 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 = 1.1 nM (pChEMBL 8.960000038146973)
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), 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 = 1.21 nM (pChEMBL 8.920000076293945)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 88715.6 nM (pChEMBL 4.050000190734863)
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 = 233 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 T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
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: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant ARTD1 by fluorescence assay
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): Cn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21
InChIKey: OLLSKNKUQGSHMV-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 = 36.6 nM (pChEMBL 7.440000057220459)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.53, ALogP 4.24, HBA 5, HBD 1, PSA 69.07, QED 0.82
Compound (SMILES): CC[S+]([O-])c1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: CHEJRRFLVQYEME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.55, ALogP 4.63, HBA 5, HBD 1, PSA 69.07, QED 0.8
Compound (SMILES): C=CCN(C)C(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: SOVOWIUCIZMLCR-WVPZODRTSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 436.55, ALogP 4.56, HBA 4, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): COc1cccc2oc(-c3ccccc3)cc(=O)c12
InChIKey: XRQSPUXANRGDAV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3cccc(Cl)c3)cc2)oc1=O
InChIKey: ZAUIIVDZKKKCCP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.78, ALogP 3.65, HBA 6, HBD 0, PSA 81.05, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](OC(=O)NCc2ccccc2)CC1
InChIKey: XGSXBCXWTMSUGA-YLIUREIVSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 472.58, ALogP 5.23, HBA 4, HBD 2, PSA 76.66, QED 0.47
Compound (SMILES): C=CCNC(=O)N[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: DWUAIAOAUXYSMK-WBANQOEISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 421.54, ALogP 3.79, HBA 3, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): COc1ccc(COc2ccc(C3=NN(CCC#N)C(=O)CO3)cc2)cc1
InChIKey: NDEGVNVCCJNZEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 365.39, ALogP 2.71, HBA 6, HBD 0, PSA 84.15, QED 0.75
Compound (SMILES): COc1cccc(COc2ccc(C3=NN(CCC#N)C(=O)CO3)cc2)c1
InChIKey: VHRFJATVEVOOOT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 365.39, ALogP 2.71, HBA 6, HBD 0, PSA 84.15, QED 0.75
Compound (SMILES): N#CCCN1N=C(c2ccc(OCc3cccc(Cl)c3)cc2)OCC1=O
InChIKey: SCPIZDAQSBLREP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.81, ALogP 3.35, HBA 5, HBD 0, PSA 74.92, QED 0.78
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O
InChIKey: VVCYJFVTVHMTBV-HSZRJFAPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half maximal inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cerebral cortex.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 587.44, ALogP 6.16, HBA 3, HBD 1, PSA 61.77, QED 0.36
Compound (SMILES): COc1ccc(CC(C)N)cc1
InChIKey: NEGYEDYHPHMHGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 165.24, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)oc1=S
InChIKey: JMLKIELBGUYKNC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 382.4, ALogP 4.27, HBA 8, HBD 0, PSA 107.12, QED 0.34
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)sc1=S
InChIKey: MMJBALNOHOULLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.47, ALogP 4.83, HBA 6, HBD 0, PSA 50.84, QED 0.6
Compound (SMILES): COc1cccc(CC(C)N)c1
InChIKey: VEJWNIYARKAHFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): O=CN(O)CC(Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: XWNIIJNUTOPWBP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against rabbit kidney aminopeptidase using 10 nM of [3H]Leu-enkephalin as substrate
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 280.28, ALogP -0.11, HBA 4, HBD 3, PSA 106.94, QED 0.35
Compound (SMILES): CCCCCCC[C@H](CC(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC
InChIKey: ITKSAJKSHOIQGV-FQXDTITESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, stromelysin-1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 499.76, ALogP 4.05, HBA 6, HBD 4, PSA 104.37, QED 0.16
Compound (SMILES): CCCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: IYMWLYWBYFPVAA-WBANQOEISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of DiTc binding to Kv1.3 channel in human brain membranes
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.54, ALogP 4.44, HBA 4, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): COc1cccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)c1
InChIKey: FIAUZBQGIVVELQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.43, ALogP 4.37, HBA 7, HBD 0, PSA 73.21, QED 0.58
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S
InChIKey: RXAQDNHMCJIVSL-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.4, ALogP 4.37, HBA 6, HBD 0, PSA 63.98, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)ccc12
InChIKey: MQGPSCMMNJKMHQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: The compound was tested for Inhibitory effect against ALR1 in bovine kidneys
Measurement: IC50 = 45210 nM (pChEMBL 4.340000152587891)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1c(C(C)(C)C)cc(-c2nnc(SC)s2)cc1C(C)(C)C
InChIKey: MPSSPWJTHOFOCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 350.55, ALogP 5.53, HBA 5, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(S)s2)cc(C(C)(C)C)c1O
InChIKey: MYNMGQGXYYHMEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.5, ALogP 4.79, HBA 5, HBD 2, PSA 46.01, QED 0.74
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)CS)C(C)(C)C
InChIKey: UOLDAWOAHWACHY-FRRDWIJNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, stromelysin-1
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 332.51, ALogP 1.61, HBA 4, HBD 4, PSA 78.43, QED 0.51
Compound (SMILES): CSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1
InChIKey: PLGLAJLBAYJKAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.46, ALogP 4.76, HBA 5, HBD 1, PSA 59.15, QED 0.81
Compound (SMILES): CCC(C)C(N)C(=O)N1CCCC1
InChIKey: IMCMJLZQYAUSFW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 184.28, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): CCCCCCC[C@H](CC(=O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: ZWDYAHGBOJEURS-GDBMZVCRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, stromelysin-1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.58, ALogP 3.13, HBA 4, HBD 3, PSA 75.27, QED 0.36
Compound (SMILES): CCCCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: QGWCCQLWCCPQHO-WVPZODRTSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 438.57, ALogP 4.83, HBA 4, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](OC(=O)NC(C)C)CC1
InChIKey: LBBIORIJGUPNSP-WBANQOEISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.54, ALogP 4.44, HBA 4, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): CNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: AREGPDFKGNNJAE-RXAXNXDRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of T-cell proliferation was determined by a human T-cell assay
Measurement: IC50 = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 396.49, ALogP 3.66, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)oc1=O
InChIKey: LLGPTNKPIOPLAH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 366.33, ALogP 2.9, HBA 8, HBD 0, PSA 124.19, QED 0.46
Compound (SMILES): CCCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1
InChIKey: PTKLUXXBNIMDJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.51, ALogP 5.54, HBA 5, HBD 1, PSA 59.15, QED 0.74
Compound (SMILES): CCOc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: RNZOILMUIJSTSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 334.49, ALogP 4.9, HBA 5, HBD 1, PSA 55.24, QED 0.87