lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C)C(=O)OCCO
InChIKey: WJKSCUWBYPTSMN-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards Cannabinoid receptor 1 in rat forebrain membranes using [3H]CP-55940 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.58, ALogP 6.3, HBA 3, HBD 1, PSA 46.53, QED 0.2
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2cc(N=C=S)ccc12
InChIKey: LBSVQGQJTYJQKW-UHFFFAOYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Compound was evaluated for inhibition of hormone stimulated Adenylate cyclase activity in N18TG2 membranes.
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 441.56, ALogP 5.09, HBA 6, HBD 0, PSA 46.83, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NCCOC
InChIKey: CLTGZXUBXYKYFC-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 376.59, ALogP 5.69, HBA 2, HBD 2, PSA 50.36, QED 0.25
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(=O)NCC(N)=O
InChIKey: QXWBKEIUWONGOO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 293.35, ALogP 1.85, HBA 4, HBD 3, PSA 95.66, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1
InChIKey: OFAIGZWCDGNZGT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 289.42, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CC(c1ccco1)N(O)C(N)=O
InChIKey: YIBAXIRZUZKFMV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 170.17, ALogP 1.11, HBA 3, HBD 2, PSA 79.7, QED 0.51
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(=N)S
InChIKey: BUSAZYSMMVJRAU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 252.36, ALogP 3.52, HBA 3, HBD 3, PSA 47.32, QED 0.33
Compound (SMILES): CC(/C=C/c1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O
InChIKey: RTJJFGMMZKIEBW-GORDUTHDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.29, ALogP 3.38, HBA 4, HBD 2, PSA 88.93, QED 0.65
Compound (SMILES): CCc1cc(C(C)=O)c([O-])cc1OCCCOc1ccc2c(=O)c3cc(C(=O)[O-])ccc3oc2c1.[Na+].[Na+]
InChIKey: GZBGOBTXLAOZHD-UHFFFAOYSA-L
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro antagonistic activity towards LTB4 receptor was evaluated by inhibition of binding of [3H]LTB4 to human neutrophils
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.48, ALogP 4.96, HBA 7, HBD 2, PSA 123.27, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: JUZPBZRDHGFPNC-YEFFYANISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 985.24, ALogP -0.05, HBA 13, HBD 13, PSA 367.97, QED 0.04
Compound (SMILES): COc1cc2c(cc1OC)NC(=O)N(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)C2
InChIKey: HJYOVHVIYFAHDI-OXJNMPFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 168.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 437.54, ALogP 3.72, HBA 5, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): COc1cc2ncn(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC
InChIKey: VPUVFWFLLOJNOU-OXJNMPFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 435.52, ALogP 3.08, HBA 7, HBD 0, PSA 65.82, QED 0.59
Compound (SMILES): CC(O)[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCC1=O
InChIKey: NKPSVGWTQPJOFL-ZPCPWSMKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 0.46, HBA 6, HBD 3, PSA 104.73, QED 0.72
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCC1=O
InChIKey: DDVJZEWXRRWRJL-PXYINDEMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 0.35, HBA 6, HBD 3, PSA 127.59, QED 0.63
Compound (SMILES): CCc1cnc(N)cc1C
InChIKey: HBNAZXFJYLXHLA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 136.2, ALogP 1.53, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): Cc1ccnc(N)c1N
InChIKey: RWGGFJXJRPCCGD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 123.16, ALogP 0.55, HBA 3, HBD 2, PSA 64.93, QED 0.53
Compound (SMILES): CCCc1c(C)ccnc1N
InChIKey: VDDSEXZTYYRHRJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 150.22, ALogP 1.92, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): N#CC(C#N)=Cc1[nH]ccc1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: RCACIEKJQOIDQV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Ability to displace D1 selective radioligand [3H]-SCH- 23390 in bovine striatal membrane preparations was determined
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 351.84, ALogP 3.42, HBA 4, HBD 1, PSA 69.85, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): NC(=O)N(O)CCO/N=C/c1ccc(Oc2ccc(F)cc2)o1
InChIKey: YVXJHGVHAYLMQS-RQZCQDPDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 323.28, ALogP 2.33, HBA 6, HBD 2, PSA 110.52, QED 0.35
Compound (SMILES): CCc1cc(C(C)=O)c([O-])cc1OCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: OGRQPMQFYAVOQE-UHFFFAOYSA-K
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro antagonistic activity towards LTB4 receptor was evaluated by inhibition of binding of [3H]LTB4 to human neutrophils
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 534.56, ALogP 4.95, HBA 7, HBD 3, PSA 147.43, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)CN(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)CC2
InChIKey: WKPITOGUWYLINO-WMZHIEFXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 422.57, ALogP 3.73, HBA 5, HBD 0, PSA 34.17, QED 0.71
Compound (SMILES): COCC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JOOITSNPEJONKV-HOCLYGCPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against human Cathepsin B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.44, ALogP 2.05, HBA 5, HBD 2, PSA 93.73, QED 0.66
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCC1=O
InChIKey: UDLFAXDTJKYFJA-PXYINDEMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.42, ALogP 0.95, HBA 6, HBD 3, PSA 121.8, QED 0.65
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCO
InChIKey: ZWXLHTWQEHZSAD-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards Cannabinoid receptor 1 in rat forebrain membranes using [3H]CP-55940 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.53, ALogP 5.67, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)CC2
InChIKey: AVJFJYZQNQJPAE-PGRDOPGGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 7.82 nM (pChEMBL 8.109999656677246)
Descriptors: MW 436.55, ALogP 3.37, HBA 5, HBD 0, PSA 51.24, QED 0.7
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(-c5ccccc5)sc4c3=O)C[C@@H]21
InChIKey: HKSUNNWTUBMNAB-GHTZIAJQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 7.73 nM (pChEMBL 8.109999656677246)
Descriptors: MW 473.6, ALogP 4.09, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): O=C(c1cc(N=C=S)cc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: UITVVNWAQZMCRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against brain cannabinoid receptor 1 using [3H]CP-55940 as radioligand at 0.25 nM concentration
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 441.56, ALogP 5.09, HBA 6, HBD 0, PSA 46.83, QED 0.24
Compound (SMILES): Cc1cc(N)nc(CCCc2ccccc2)c1
InChIKey: AYSDOKDTTQGSIU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.32, ALogP 3.15, HBA 2, HBD 1, PSA 38.91, QED 0.87
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2C[C@H](OCOCCOC)[C@H](OCOCCOC)C2)OC1=O
InChIKey: JCZSKVIIDNNKIA-MICZZVCOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 890.04, ALogP 1.75, HBA 14, HBD 5, PSA 233.6, QED 0.06
Compound (SMILES): CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN=[N+]=[N-]
InChIKey: KYZQHPHXYFTWRL-JSLVBRCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 596.73, ALogP 2.31, HBA 7, HBD 6, PSA 205.2, QED 0.1
Compound (SMILES): CC(C)C(=O)Nc1cccc(N2CCN(CCCCN3CC(=O)N4CCCCC4C3=O)CC2)c1
InChIKey: XJSOIXCGCRDOFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.63, ALogP 2.41, HBA 5, HBD 1, PSA 76.2, QED 0.59
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)(O)c1ccccc1)C(=O)NCCC(C)C
InChIKey: CKNFRFMXWDEGTE-WRBVBGAESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 595.79, ALogP 3.27, HBA 6, HBD 6, PSA 156.44, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)NC1COCC1=O
InChIKey: JASSAEDBUBHRMI-UEWDXFNNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 319.36, ALogP 0.31, HBA 5, HBD 2, PSA 97.39, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NC1COCC1=O
InChIKey: KRNDNQGPEAXVIV-ZENAZSQFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 368.43, ALogP 2.07, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)CCCO
InChIKey: VOOONHBFXJHNHW-HZJYTTRNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards Cannabinoid receptor 1 in rat forebrain membranes using [3H]CP-55940 as radioligand
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 322.53, ALogP 6.14, HBA 2, HBD 1, PSA 37.3, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C
InChIKey: YRRAALCTXMMIFK-FRHXTIEESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 985.15, ALogP -1.77, HBA 13, HBD 13, PSA 402.11, QED 0.04
Compound (SMILES): NCCCCN=C(N)N
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 130.19, ALogP -1, HBA 2, HBD 3, PSA 90.42, QED 0.26
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H]3CCCC4(C3)OCCO4)cc2)cc1
InChIKey: KVNBSMBKXVJFRN-NQIIRXRSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.54, ALogP 3.03, HBA 6, HBD 2, PSA 111.16, QED 0.65
Compound (SMILES): CCC(C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1)c1ccc(CCCCn2ccnc2C)cc1
InChIKey: FQLJQZSFHVLNCA-ZPQRHCBNSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Compound was tested for its inhibitory activity against Candida albicans N-Myristoyltransferase (NMT)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 624.87, ALogP 3.89, HBA 7, HBD 5, PSA 151.37, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(=O)CC3)cc2)cc1
InChIKey: KLFOAKCPAGOTNG-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.48, ALogP 2.85, HBA 5, HBD 2, PSA 109.77, QED 0.72
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: AZODBPSQRNONKH-NVXWUHKLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 385.55, ALogP 2.92, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCCCCCCCCCCCO)CC(=O)NO)C(C)(C)C
InChIKey: AMOCYMNNMVOHOG-IFMALSPDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.68, ALogP 3.84, HBA 5, HBD 5, PSA 127.76, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: VOHTXZWPKONFAR-ISKFKSNPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.74, ALogP 5.65, HBA 4, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): N=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1
InChIKey: ZZVGLDBDDYESAB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 369.92, ALogP 5.17, HBA 3, HBD 3, PSA 47.91, QED 0.31
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: ZNRZNAHHOIANAO-CCVNUDIWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 529.68, ALogP 7.29, HBA 5, HBD 2, PSA 105.32, QED 0.21
Compound (SMILES): Cc1ccc(/C=C2\CN3C4CCC3C(COC(=O)c3ccccc3)C2C4)cc1Cl
InChIKey: PNDOIIRQADCQOY-YBFXNURJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.94, ALogP 5.37, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): COc1cc(C)c2ccc(Cc3cnc(N)nc3N)cc2n1
InChIKey: KTKIRQFPHXUYGX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase in rat liver
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.35, ALogP 2.1, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): Cc1cc(N2CCOCC2)nc2cc(Cc3cnc(N)nc3N)ccc12
InChIKey: WQNAKTXBBGBITL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase in rat liver
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.43, ALogP 1.93, HBA 7, HBD 2, PSA 103.18, QED 0.74
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCc3ccccc3)co2)cc1)c1cccnc1
InChIKey: GZYRADOPCAPBPA-OPEKNORGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 481.55, ALogP 5.74, HBA 5, HBD 2, PSA 105.32, QED 0.26
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OC[C@@H]1CNCCO1
InChIKey: RTKDBEOSPDFLGD-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): CCCCN(C)c1cc(-c2ccccc2)cc(-c2ccc(O)c(C)c2)n1
InChIKey: QDCUXSGHOJHXPC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.47, ALogP 5.67, HBA 3, HBD 1, PSA 36.36, QED 0.62
Compound (SMILES): CCCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)n1
InChIKey: PMZRHVZFESEBFJ-AUEPDCJTSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 461.56, ALogP 5.73, HBA 5, HBD 2, PSA 105.32, QED 0.31
Compound (SMILES): CON(C)C(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: ARAFDXZYAVDQKW-KPKJPENVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 381.3, ALogP 3.88, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): COc1cc(C)c2cc(Cc3cnc(N)nc3N)cc(C)c2n1
InChIKey: IWDKIXLBKPVDAR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 309.37, ALogP 2.41, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): CCC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: JVJYOCYVDQOIIM-KPKJPENVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 350.29, ALogP 4.84, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(F)cc1
InChIKey: UQARHYGLZSIVTP-XYOKQWHBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 301.36, ALogP 2.86, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc32)cc1
InChIKey: SFOVDSLXFUGAIV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to Nurr1 (unknown origin) by 1H-STD-NMR spectroscopy
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 324.4, ALogP 3.39, HBA 4, HBD 2, PSA 41.88, QED 0.77
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCC3CC3)co2)cc1)c1cccnc1
InChIKey: ATTDTTWNDPANQN-GEVRCRHISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.52, ALogP 4.95, HBA 5, HBD 2, PSA 105.32, QED 0.4
Compound (SMILES): COc1cc2ccccc2cc1C(=O)CCC1CCN(Cc2ccccc2)CC1
InChIKey: KOROIYSPUPOESH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human Dopamine receptor D2 (long) using [125I]iodosulpiride as radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.52, ALogP 5.72, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)cc(N(C)Cc3ccccc3)n2)ccc1O
InChIKey: MOJUIGSJBXXTNA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 380.49, ALogP 6.07, HBA 3, HBD 1, PSA 36.36, QED 0.46
Compound (SMILES): CC(C)CN(C)c1cc(-c2ccccc2)cc(-c2ccc(O)cc2)n1
InChIKey: QTFWAEIJPISIIW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.45, ALogP 5.21, HBA 3, HBD 1, PSA 36.36, QED 0.7
Compound (SMILES): O=C(CCCCCCCCCC(=O)OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1)OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: BQOGPUOADYKFOR-GFTXTJKWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 828.75, ALogP 11.33, HBA 6, HBD 0, PSA 59.08, QED 0.12
Compound (SMILES): c1ccc(C2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: XNXQFTTXHFQTRX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards cloned human Dopamine receptor D3 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 290.41, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(C)c(Cl)c1
InChIKey: AVKXQSPVMFIMNB-NTUHNPAUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 331.84, ALogP 3.69, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=S(=O)(NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: IKASFGAIJDOSDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 505.57, ALogP 3.52, HBA 6, HBD 1, PSA 78.43, QED 0.48
Compound (SMILES): NC(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)O)c1ccccc1)C(=O)O
InChIKey: ZPSKWMFLCHMEOY-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09488
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase Mu 1
Measurement: Ki = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 473.55, ALogP 1.54, HBA 6, HBD 5, PSA 158.82, QED 0.29
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C
InChIKey: QKSPBAJKZHIVAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against Dihydrofolate reductase in chicken
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.42, ALogP 2.85, HBA 6, HBD 3, PSA 99.08, QED 0.8
Compound (SMILES): COc1cc2ccccc2cc1COCC1CCN(Cc2ccccc2)CC1
InChIKey: IQVKKBCPICOQPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human Dopamine receptor D2 (long) using [125I]iodosulpiride as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 375.51, ALogP 5.28, HBA 3, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): COc1cc2ccccc2cc1C(=O)OCC1CCN(Cc2ccccc2)C1
InChIKey: DQVBBLPRBXLLEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human Dopamine receptor D2 (long) using [125I]iodosulpiride as radioligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 4.53, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(OCC(=O)O)cc3)C(=O)N12
InChIKey: YIKMAFZEIMZOGL-XIRDDKMYSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Binding affinity to Interleukin-1beta (unknown origin) assessed as inhibition constant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 518.48, ALogP -1.06, HBA 8, HBD 4, PSA 199.72, QED 0.28
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1
InChIKey: KYGRDEHOBHQSSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.46, ALogP 2.46, HBA 5, HBD 1, PSA 52.49, QED 0.86
Compound (SMILES): CCNCCc1cc(OC)c(Br)cc1OC
InChIKey: FTXAZQUDSNEXMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 288.19, ALogP 2.62, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): COc1cc(N2CCC3c4c(N)nc(N)nc4NCC3C2)cc(OC)c1OC
InChIKey: DUKSWTDASFETGZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Rat liver Dihydrofolate reductase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.46, ALogP 1.7, HBA 9, HBD 3, PSA 120.78, QED 0.72
Compound (SMILES): O=C(OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccccc1
InChIKey: MRYSLFOELZNLKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 452.51, ALogP 4.26, HBA 6, HBD 0, PSA 58.56, QED 0.48
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ncc(F)cn3)CC2)cc1
InChIKey: RTKTZAFQKPVZCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 334.37, ALogP 2.35, HBA 5, HBD 0, PSA 41.49, QED 0.76
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: SWLJBNUUUMFEOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human Dopamine receptor D2 (long) using [125I]iodosulpiride as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 388.51, ALogP 4.49, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Clc1ccc(/C=C2\CN3C4CCC3C(COc3ccc(I)cc3)C2C4)cc1Cl
InChIKey: XVYLXXCGYQYRLP-OQLLNIDSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 526.25, ALogP 6.54, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)(c1ccc(F)cc1)C1CCCCC1
InChIKey: DFJIEXYUBMAVDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor by the displacement of [3H]spiperone from rat cortical membranes
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430.54, ALogP 4.13, HBA 5, HBD 1, PSA 52.49, QED 0.72
Compound (SMILES): O=S(=O)(NC(CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1)c1ccc(F)cc1
InChIKey: ZOVSUSGKGBJVBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 493.62, ALogP 3.58, HBA 6, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NC(CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1)c1ccc(F)cc1
InChIKey: ALIDGGPSZBTFKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 457.57, ALogP 4.04, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): NC(CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1
InChIKey: NZNCPUIWHKCOGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 335.47, ALogP 2.43, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3F)C(=O)N12
InChIKey: KXAUXHBXAIZBIR-RCBQFDQVSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Binding affinity to Interleukin-1beta (unknown origin) assessed as inhibition constant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 462.43, ALogP -0.39, HBA 6, HBD 3, PSA 153.19, QED 0.47
Compound (SMILES): Cc1cc(N(C)C)nc2ccc(Cc3cnc(N)nc3N)cc12
InChIKey: YJBFILOZJHIMBB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 308.39, ALogP 2.15, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): CC(=O)OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: XRTNIJWWOGBHSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 390.43, ALogP 2.96, HBA 6, HBD 0, PSA 58.56, QED 0.68
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12
InChIKey: OEFVEVVRLIJZJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 398.46, ALogP 3.54, HBA 5, HBD 1, PSA 52.49, QED 0.69
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c(N(C)C)cc(C)nc12
InChIKey: RYQAESQAKKCAGW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.42, ALogP 2.16, HBA 7, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): Nc1ccc2ccccc2n1
InChIKey: GCMNJUJAKQGROZ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 488000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): COc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: YEFVOKDOLXVJEU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 386.35, ALogP 5.32, HBA 3, HBD 0, PSA 27.05, QED 0.44
Compound (SMILES): CCCCCCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
InChIKey: GELLBVGZLHOKSY-WGOIPULFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 724.96, ALogP 2.6, HBA 9, HBD 5, PSA 183.6, QED 0.07
Compound (SMILES): C=CCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
InChIKey: UGLJRUMYBWSFLY-XLJRMFMJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 680.87, ALogP 1.2, HBA 9, HBD 5, PSA 183.6, QED 0.09
Compound (SMILES): NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12
InChIKey: SSHITTRBCXPLJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.47, ALogP 3.51, HBA 5, HBD 1, PSA 58.28, QED 0.69
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
InChIKey: QTVKUFZTCJLGEJ-OAHLLOKOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 384.44, ALogP -0.31, HBA 5, HBD 3, PSA 101.98, QED 0.58
Compound (SMILES): CC1=CC(C)(C)Nc2c(Cl)cc(Cc3cnc(N)nc3N)cc21
InChIKey: OROOCWGRYQICCX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase in rat liver
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 329.84, ALogP 3.49, HBA 5, HBD 3, PSA 89.85, QED 0.78
Compound (SMILES): COc1cc(C)nc2c(OC)cc(Cc3cnc(N)nc3N)cc12
InChIKey: LLBXUDUWEWTJRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase in rat liver
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 325.37, ALogP 2.11, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Br)c(Cl)c1
InChIKey: GBSHIUSLZXGHTO-IZZDOVSWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 396.71, ALogP 4.14, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: JIYRSPUMGRIYBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with L74V (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 370.35, ALogP 5.62, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: FTTUOZCBLQBLGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 401.32, ALogP 5.22, HBA 4, HBD 0, PSA 60.96, QED 0.27
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(F)c(F)c1
InChIKey: VMGBISPOZOWYBU-IZZDOVSWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 319.35, ALogP 3, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cc(Cl)cc(Cl)c1
InChIKey: ILHUURNQKXQSLQ-NYYWCZLTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 352.26, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=S(=O)(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: MBPXLOONDKVPIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.44, ALogP 1.74, HBA 6, HBD 0, PSA 66.4, QED 0.71
Compound (SMILES): O=C(O)CCCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: FMGMZPGNRHRJQC-WKULSOCRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 543.71, ALogP 7.68, HBA 5, HBD 2, PSA 105.32, QED 0.19
Compound (SMILES): Clc1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)on3)CC2)cc1
InChIKey: IGAYGUGEWYBNRY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 387.31, ALogP 6.03, HBA 3, HBD 0, PSA 29.27, QED 0.55
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(I)c(Cl)c1
InChIKey: RLAZFIRTXSVDJS-IZZDOVSWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 443.71, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CN(C1=CC(=O)C(=O)c2ccccc21)c1ccccc1
InChIKey: GFOFRGPKZHUQDS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 263.3, ALogP 2.93, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CC(=O)NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: FYVQEZBWAVPILU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 389.45, ALogP 2.53, HBA 5, HBD 1, PSA 61.36, QED 0.79
Compound (SMILES): Fc1cnc(N2CCN(CCCCc3ccc(F)c4ccccc34)CC2)nc1
InChIKey: CREVRAFFOUPVBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 382.46, ALogP 4.05, HBA 4, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): CC1=CC(C)(C)Nc2c1cc(Cc1cnc(N)nc1N)c1cccnc21
InChIKey: PJABDBLAJSDQEX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase in rat liver
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 346.44, ALogP 3.39, HBA 6, HBD 3, PSA 102.74, QED 0.66
Compound (SMILES): CSc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C
InChIKey: WYXYKJYNDKXGJN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Apparent binding affinity of compound in Escherichia coli DHFR
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 341.48, ALogP 3.56, HBA 6, HBD 3, PSA 89.85, QED 0.74
Compound (SMILES): CCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: LCJJJHWUTRNUQY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 384.38, ALogP 5.87, HBA 2, HBD 0, PSA 17.82, QED 0.4
Compound (SMILES): CCCN(Cc1ccccn1)c1cc(-c2ccccc2)cc(-c2ccc(O)c(C)c2)n1
InChIKey: RRNFUZMGIKMXIE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 409.53, ALogP 6.24, HBA 4, HBD 1, PSA 49.25, QED 0.39
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(C2=N[C@@H](C(=O)NCCCCC3CCCCC3)CO2)cc1)c1cccnc1
InChIKey: LTCQRNQPODCPAS-GTGQMDHASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 531.7, ALogP 6.17, HBA 5, HBD 2, PSA 100.88, QED 0.28
Compound (SMILES): Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: LAGYWHSFHIMTPE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to Nurr1 (unknown origin) by 1H-STD-NMR spectroscopy
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.55, ALogP 5.05, HBA 5, HBD 2, PSA 53.32, QED 0.42