lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cccs1
InChIKey: KRECSWUEGFBTEZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 353.4, ALogP 2.05, HBA 6, HBD 2, PSA 84.22, QED 0.69
Compound (SMILES): COc1ccc(-c2oc(-c3ccccn3)cc2S(=O)(=O)c2ccccc2)cc1OC1CCCC1
InChIKey: OSZJMMVVIHFGIY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 475.57, ALogP 6.17, HBA 6, HBD 0, PSA 78.63, QED 0.32
Compound (SMILES): COc1cc([C@H](Cc2ccncc2)c2ccccc2)ccc1OC1CCCC1
InChIKey: FDTQSZSJKLYZPY-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.5, ALogP 5.79, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNC=O)c3ncccc23)C(=O)NC1=O
InChIKey: WZVQDLURKRHESY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.43, ALogP 1.75, HBA 6, HBD 2, PSA 102.32, QED 0.34
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNS(C)(=O)=O)c3ncccc23)C(=O)NC1=O
InChIKey: HWNCVVIALYGUHT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 454.51, ALogP 1.55, HBA 7, HBD 2, PSA 119.39, QED 0.39
Compound (SMILES): O=C(Cc1ccccc1)OCC1(CO)C/C(=C/c2ccc(-c3ccccc3)cc2)C(=O)O1
InChIKey: NQXNUOQICQQFNY-IWIPYMOSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 428.48, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.45
Compound (SMILES): CSc1nc(O)c(C)c(Cc2cccc(C)c2)n1
InChIKey: CATYGKYAPPFAPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.36, ALogP 3.11, HBA 4, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCC
InChIKey: ZXILYRWRAKLTOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 412.29, ALogP 5.41, HBA 5, HBD 1, PSA 67.17, QED 0.59
Compound (SMILES): OC(COc1cc(F)cc2c1OCCC2)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: VHHQYCSMTQAWIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of specific [3H]- 5-HT binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 463.55, ALogP 4.57, HBA 5, HBD 1, PSA 51.16, QED 0.6
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2cccc(C)c2)n1
InChIKey: OIKHAQDPOAMHAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 288.42, ALogP 3.97, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccn1
InChIKey: JJJNHLRRZOKWQA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 348.36, ALogP 1.38, HBA 6, HBD 2, PSA 97.11, QED 0.68
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCN)c3ncccc23)C(=O)NC1=O
InChIKey: JSHYUYIZSJJCKS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 376.42, ALogP 1.96, HBA 6, HBD 2, PSA 99.24, QED 0.64
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNS(N)(=O)=O)c3ncccc23)C(=O)NC1=O
InChIKey: IBTJHABKSWXSHB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.5, ALogP 0.8, HBA 7, HBD 3, PSA 145.41, QED 0.34
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3F)cc2O1
InChIKey: AKDZHLYKWMYKAK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 466.51, ALogP 6.02, HBA 5, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): N#Cc1cccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)c1
InChIKey: WMITULKCXUQAJI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.32, ALogP 1.77, HBA 4, HBD 1, PSA 104.26, QED 0.87
Compound (SMILES): Cc1cccc(Cc2nc(S)nc(O)c2C)c1
InChIKey: IWFDKCRTOJWAKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.34, ALogP 2.68, HBA 4, HBD 2, PSA 46.01, QED 0.63
Compound (SMILES): CC(C)Sc1nc(O)cc(Cc2ccccc2)n1
InChIKey: NOQZTMPELDODEZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.36, ALogP 3.27, HBA 4, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2ccccc2)n1
InChIKey: DSZOLDGBBSSPTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 274.39, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): COC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: BVVZNDQVRQLIPW-OXJNMPFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.54, ALogP 1.91, HBA 7, HBD 2, PSA 125.48, QED 0.48
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: OVROAIFGKUSYAZ-NBGIEHNGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 538.63, ALogP 3.37, HBA 6, HBD 3, PSA 128.28, QED 0.31
Compound (SMILES): CCc1cccc(OC[C@@H](O)CN2CCC3(CC2)OCc2c3ccc3ccccc23)c1
InChIKey: GXSUCJURLHNULQ-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of specific [3H]- 5-HT binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 417.55, ALogP 4.66, HBA 4, HBD 1, PSA 41.93, QED 0.63
Compound (SMILES): Cc1cccc(Cc2cc(O)nc(SCC(C)C)n2)c1
InChIKey: BGGRPSPHYHGVQY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 288.42, ALogP 3.83, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): Cc1cccc(Cc2cc(O)nc(SC(C)C)n2)c1
InChIKey: DLXAQQFYZLUIFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 274.39, ALogP 3.58, HBA 4, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2cccc(C(F)(F)F)c2)c(=O)n1CC(=O)NCC1CCc2n[nH]cc2C1
InChIKey: CWCUKZJXXQRFRJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 537.56, ALogP 2.76, HBA 6, HBD 3, PSA 125.95, QED 0.41
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl
InChIKey: WFTBLYUVDBPJAV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.8, ALogP 3.05, HBA 6, HBD 2, PSA 97.11, QED 0.58
Compound (SMILES): CC(C)=CCNC(=N)NCCCCN
InChIKey: VACJHYSOFQSYAC-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 198.31, ALogP 0.81, HBA 2, HBD 4, PSA 73.93, QED 0.22
Compound (SMILES): COc1cc2c(C#N)cnc(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: FGOHOSIVNWPTCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 339.78, ALogP 4.52, HBA 5, HBD 1, PSA 67.17, QED 0.76
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12)[C@H](O)C(=O)NO
InChIKey: IOTJDDOXTYOJJN-JZWVFAODSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.52, ALogP 2.61, HBA 5, HBD 5, PSA 131.52, QED 0.18
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: DZVQTAQHEPKNSI-GCJKJVERSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 435.52, ALogP 3.64, HBA 4, HBD 4, PSA 111.29, QED 0.22
Compound (SMILES): C/C=C\C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2cc(OC)c3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: GHDYDXZRKIXRDK-RDXXDGPGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 530.71, ALogP 5.31, HBA 6, HBD 1, PSA 88.54, QED 0.33
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3cc(F)cc(F)c3)ccc2o1
InChIKey: YVHQGDKKROBWJO-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 526.45, ALogP 5.95, HBA 6, HBD 1, PSA 109.94, QED 0.28
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(C=O)c[nH]c3c2C1
InChIKey: QKAOUELTNSQJKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1nc(C)c(C)o1
InChIKey: BOGIUGRMOYWECN-AWVRMFGXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 527.66, ALogP 4.55, HBA 7, HBD 1, PSA 105.34, QED 0.4
Compound (SMILES): COC(=O)C(/C=[N+](\[O-])Cc1ccccc1)Cc1ccccc1
InChIKey: WTWJKKCNSVMMOC-RGEXLXHISA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin using 2-furylacryloyl-Gly-Leu-NH2 as substrate at pH 7.2
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 297.35, ALogP 2.8, HBA 3, HBD 0, PSA 52.37, QED 0.27
Compound (SMILES): COc1ccc(-c2nc3cc(-c4cccc(C#N)c4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: ZNPDILOMRIXJFX-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 515.48, ALogP 5.54, HBA 7, HBD 1, PSA 133.73, QED 0.3
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(-c3ccccc3)c3ccccc3n12
InChIKey: AWLXMIOPONXPFQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 328.33, ALogP 3.29, HBA 6, HBD 0, PSA 65.33, QED 0.5
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(-c3ccccc3)c3ccccc3n12
InChIKey: BFVHCJSDSWWYEY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 3.7, HBA 5, HBD 0, PSA 52.19, QED 0.49
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3ccsc3)nnc12
InChIKey: OERXYKAGPDUQLB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 282.33, ALogP 2.31, HBA 6, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): Oc1ccc2c(c1)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: KJAGKRRPTJZCHT-IAGOWNOFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 by using [3H]SCH-23390 as radioligand
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 251.33, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(CC(F)(F)F)c[nH]c3c2C1
InChIKey: IIDRMPPLCHQZHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 352.44, ALogP 5.25, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(S(=O)(=O)c3ccccc3)c(-c3ccccn3)o2)cc1OC1CCCC1
InChIKey: JPWKYGVVUCSDRV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 475.57, ALogP 6.17, HBA 6, HBD 0, PSA 78.63, QED 0.32
Compound (SMILES): NC(=O)C(/C=[N+](\[O-])Cc1ccccc1)Cc1ccccc1
InChIKey: QIAKDEFHALXIOE-UYRXBGFRSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin using 2-furylacryloyl-Gly-Leu-NH2 as substrate at pH 7.2
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.34, ALogP 2.11, HBA 2, HBD 1, PSA 69.16, QED 0.38
Compound (SMILES): O=C(O)CNC(=O)C(/C=[N+](\[O-])Cc1ccccc1)Cc1ccccc1
InChIKey: UTDWIAWELBMUDF-STZFKDTASA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin using 2-furylacryloyl-Gly-Leu-NH2 as substrate at pH 7.2
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 340.38, ALogP 1.83, HBA 3, HBD 2, PSA 92.47, QED 0.33
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey: XZTUSOXSLKTKJQ-CIXPXFMPSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 374.52, ALogP 3.6, HBA 4, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCC[N+](CC)(CC)CC.[Br-]
InChIKey: KMMBACZABOAUFF-UHFFFAOYSA-M
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 298.58, ALogP 6.56, HBA 0, HBD 0, PSA 0, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](CC)(CC)CC.[Br-]
InChIKey: HNJXPTMEWIVQQM-UHFFFAOYSA-M
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 326.63, ALogP 7.34, HBA 0, HBD 0, PSA 0, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-]
InChIKey: RYVBINGWVJJDPU-UHFFFAOYSA-M
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 10190 nM (pChEMBL 4.989999771118164)
Descriptors: MW 427.76, ALogP 10.89, HBA 0, HBD 0, PSA 0, QED 0.11
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc4c(c3)OCO4)ccc2o1
InChIKey: RPMLXRWLTJIRTN-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.48, ALogP 5.4, HBA 8, HBD 1, PSA 128.4, QED 0.29
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1ccccc1=O
InChIKey: JGBSZAYMYUICNA-AWVRMFGXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 525.65, ALogP 3.56, HBA 7, HBD 1, PSA 101.31, QED 0.43
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCCC1=O
InChIKey: DKKJGEKJWRTLKY-AWVRMFGXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.68, ALogP 3.72, HBA 6, HBD 1, PSA 99.62, QED 0.42
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1OC(C)C(C)O1
InChIKey: WJTKWTNPJRXMJF-ZUEUCICOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 532.68, ALogP 4.24, HBA 7, HBD 1, PSA 97.77, QED 0.4
Compound (SMILES): COc1ccc(-c2nc3cc(-c4ccc(F)cc4F)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: OLKUCEAMOZLPSI-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 526.45, ALogP 5.95, HBA 6, HBD 1, PSA 109.94, QED 0.28
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(C2Cc3ccccc3C2)CC1
InChIKey: VMQXRAQBUYWEOG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity against orphan FQ receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 395.85, ALogP 4.81, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C[C@H]1CCC[C@H](/C=C/[C@@H]2[C@H]3COC(=O)[C@H]3C[C@H]3CCCC[C@@H]32)N1C
InChIKey: MYEVCMOLMLFGOC-FVTIIWQTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: The compound was tested in vitro for binding activity against M1 muscarinic receptor in homogenates of the cerebral cortex of rat using [3H]pirenzepine as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 331.5, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): Br.Br.CCCCCCCCCCCCCC(=O)NC(CN)CN
InChIKey: WAPCWFDPMGENJV-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 10160 nM (pChEMBL 4.989999771118164)
Descriptors: MW 299.5, ALogP 3.09, HBA 3, HBD 3, PSA 81.14, QED 0.41
Compound (SMILES): COc1ccc(-c2nc3cc(-c4ccc(OC(F)(F)F)cc4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: LKVNSRMVOTVCMB-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 574.47, ALogP 6.57, HBA 7, HBD 1, PSA 119.17, QED 0.23
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CCC)(C(=O)O)CC2
InChIKey: JHPUSZOXXQWTST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 504.62, ALogP 7.23, HBA 5, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCC1=O
InChIKey: IWEQMCSDVPZVMA-UMTXDNHDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 515.65, ALogP 3.33, HBA 6, HBD 1, PSA 99.62, QED 0.43
Compound (SMILES): COc1ccc(-c2nc3cc(-c4ccc(F)c(F)c4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: YORMFHAYKAUGEW-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 526.45, ALogP 5.95, HBA 6, HBD 1, PSA 109.94, QED 0.28
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(C2CCC3CCCCC3C2)CC1
InChIKey: SRTQOYUOPOJCLI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity against orphan FQ receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.48, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3ccc(O)cc3)nnc12
InChIKey: ZUDQDOQONZTDBY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 292.3, ALogP 1.95, HBA 6, HBD 1, PSA 72.42, QED 0.58
Compound (SMILES): C[N+](C)(C)CCC(=O)Nc1ccc(NC(=O)CC[N+](C)(C)C)c2c1C(=O)c1ccccc1C2=O.[I-].[I-]
InChIKey: KGEFXPOYARWWIZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 466.58, ALogP 2.53, HBA 4, HBD 2, PSA 92.34, QED 0.5
Compound (SMILES): COc1ccc(-c2nc3cc(-c4ccc5c(c4)OCO5)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: WITAEDNLANZMNY-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 534.48, ALogP 5.4, HBA 8, HBD 1, PSA 128.4, QED 0.29
Compound (SMILES): COCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(F)c(Cl)c3)ccc2o1
InChIKey: GVNIUHYVSYTNMA-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 585.98, ALogP 6.51, HBA 7, HBD 2, PSA 121.97, QED 0.16
Compound (SMILES): COCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2o1
InChIKey: HRVRTAVXFLHGOE-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 601.54, ALogP 6.74, HBA 7, HBD 2, PSA 121.97, QED 0.15
Compound (SMILES): COCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2o1
InChIKey: UBBYULUJHDIHFB-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 617.54, ALogP 6.62, HBA 8, HBD 2, PSA 131.2, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)CCC
InChIKey: UNLIOLURVUTCAJ-MQEQUMSDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.67, ALogP 5.14, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): N#CC1(c2ccccc2)CCN(Cc2cccc3ccccc23)CC1
InChIKey: FSQZRCNWVFPNFA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 326.44, ALogP 4.9, HBA 2, HBD 0, PSA 27.03, QED 0.68
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Br)c3C)c2cc1OC
InChIKey: PIFMNYYGBVDDCK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 398.26, ALogP 4.94, HBA 5, HBD 1, PSA 67.17, QED 0.67
Compound (SMILES): CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](C)[C@H](c3ccccc3)N12
InChIKey: SWJWVTBKVUVWHZ-OXJNMPFZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to Adenosine A1 receptor in whole rat brain membranes
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 385.47, ALogP 4.49, HBA 6, HBD 0, PSA 55.01, QED 0.66
Compound (SMILES): CCCOc1nc(N[C@H](CO)Cc2ccccc2)c2ncn(-c3ccccc3)c2n1
InChIKey: NTRYVXHUXMWEIY-SFHVURJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to Adenosine A1 receptor in whole rat brain membranes
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 403.49, ALogP 3.62, HBA 7, HBD 2, PSA 85.09, QED 0.44
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)OC(C)(C(=O)O)CC2
InChIKey: VWFYUDHZTCZXBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 490.6, ALogP 6.84, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): FC(F)(F)c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: ZAGFXUMBSUVWFZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 270.25, ALogP 3.44, HBA 2, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): C[C@@H]1C(=O)NC2=Nc3cccc(Cl)c3CN21
InChIKey: BHZFZYLBVSWUMT-ZCFIWIBFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 235.67, ALogP 1.66, HBA 3, HBD 1, PSA 44.7, QED 0.74
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC/C=C(/C)CC
InChIKey: TZBHBTKNWHQRCI-ISBQNQPQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 500.68, ALogP 5.45, HBA 5, HBD 1, PSA 79.31, QED 0.34
Compound (SMILES): COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-GFCCVEGCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 346.47, ALogP 2.67, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2ccccc2)n1
InChIKey: LGGCVBYRHZRRGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 288.42, ALogP 3.97, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): Cc1c(O)nc(SCC(C)C)nc1Cc1ccccc1
InChIKey: LXPNELHUSXNUPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 288.42, ALogP 3.83, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): Cc1c(O)nc(SC(C)C)nc1Cc1ccccc1
InChIKey: OZNUCQQXWHLWIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.39, ALogP 3.58, HBA 4, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)c(C(F)(F)F)c3)c2cc1OC
InChIKey: JOFXBKKTSVGEOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.32, ALogP 5.03, HBA 5, HBD 1, PSA 67.17, QED 0.63
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccn1C
InChIKey: PTWHEHNWQHTLPY-FMGHJNRGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 511.66, ALogP 4.28, HBA 6, HBD 1, PSA 84.24, QED 0.43
Compound (SMILES): CCOC(=O)C1(c2ccc(C)cc2)CCN(C)CC1
InChIKey: DFLAPVBZDYTXNX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT)
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 261.37, ALogP 2.52, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)C1(c2ccc(I)cc2)CCN(C)CC1
InChIKey: BNYWEVINFWDOAV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT)
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 373.23, ALogP 2.82, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)cc2)CCN(C)CC1
InChIKey: NXCANDNCIVGFFR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT)
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 281.78, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc(-c2nc3cc(-c4cccc(NC(C)=O)c4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: PRHNBXYBLBZASR-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 547.52, ALogP 5.63, HBA 7, HBD 2, PSA 139.04, QED 0.26
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(C)(C(=O)O)CC2
InChIKey: REPLEBPTHZQCFG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.32
Compound (SMILES): CCCCCCCCCCN
InChIKey: MHZGKXUYDGKKIU-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 157.3, ALogP 3.09, HBA 1, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: PJKWYBIJVPNFJI-FBLLAGFSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 475.59, ALogP 4.44, HBA 4, HBD 4, PSA 111.29, QED 0.13
Compound (SMILES): Oc1ccc(CCc2cc(O)cc(O)c2)cc1
InChIKey: HITJFUSPLYBJPE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 = 145000 nM (pChEMBL 3.8399999141693115)
Descriptors: MW 230.26, ALogP 2.59, HBA 3, HBD 3, PSA 60.69, QED 0.76
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCCO1
InChIKey: GNMAMXURTVIVSJ-IDJIOEGCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 516.68, ALogP 4.66, HBA 6, HBD 1, PSA 88.54, QED 0.41
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCC1OCCO1
InChIKey: XTWOCKNOYHCLDP-UMTXDNHDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.65, ALogP 3.86, HBA 7, HBD 1, PSA 97.77, QED 0.4
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCN(C)CC1
InChIKey: CVNBITYLPWBHNX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 316.23, ALogP 3.52, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4cc(Cl)ccc4o3)c1)C2=O
InChIKey: ACOHGTALPKSEDI-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 418.79, ALogP 4.65, HBA 5, HBD 1, PSA 100.71, QED 0.49
Compound (SMILES): C[C@H]1CCC[C@H](/C=C/[C@H]2[C@H]3COC(=O)[C@H]3C[C@H]3CCCC[C@@H]32)N1C
InChIKey: MYEVCMOLMLFGOC-QQZNOUBOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: The compound was tested in vitro for binding activity against M1 muscarinic receptor in homogenates of the cerebral cortex of rat using [3H]pirenzepine as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 331.5, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
InChIKey: OAEWNSKRLBVVBV-QSEAXJEQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor in human pericardial smooth muscle cells assessed as inhibition of endothelin-1-induced [32H]arachidonic acid release incubated for 30 mins by radioactivity based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): CN1CCC(C#N)(c2ccc(I)cc2)CC1
InChIKey: XGJYIOOHALZHGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT)
Measurement: Ki = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 326.18, ALogP 2.78, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCOC(CN)CN.Cl.Cl
InChIKey: WOCZJVWIODJNHE-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 286.5, ALogP 3.99, HBA 3, HBD 2, PSA 61.27, QED 0.42
Compound (SMILES): CCCCCCCCCCCCC(=O)NCCN(C)C
InChIKey: YYIRNGGGBALUBB-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.49, ALogP 3.98, HBA 2, HBD 1, PSA 32.34, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCc4ccccc4C)cc3)[C@@H](C(=O)NO)[C@@H]2C)cc1
InChIKey: UTQLDSRMYUQUPD-HFZDXXHNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 573.69, ALogP 2.84, HBA 7, HBD 2, PSA 133.32, QED 0.31
Compound (SMILES): COc1nc2c(cnn2-c2ccccc2)c(=O)n1C
InChIKey: CSQQTFMSQCJHME-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 256.26, ALogP 1.13, HBA 6, HBD 0, PSA 61.94, QED 0.69
Compound (SMILES): Cc1nnc2n(C)c3ccccc3n2c1=O
InChIKey: VABSEJJAAYEVBF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 214.23, ALogP 0.89, HBA 5, HBD 0, PSA 52.19, QED 0.56
Compound (SMILES): CN1CCC(C#N)(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: JKTMKXOTSKFHNA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT)
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 269.17, ALogP 3.48, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): CCCCCCCCCCCCC(=O)NCCCN(C)C
InChIKey: CEUPSWZDQFEYHG-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 298.51, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1Cl
InChIKey: CAGLPTUMBKISRZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.82, ALogP 2.64, HBA 5, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): CCCN(CCC)C1CCc2cc3c(C=O)c[nH]c3cc2C1
InChIKey: UQEPLPAEGWFYQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): COc1ccc(-c2nc3cc(-c4cccc(Cl)c4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: KVOLROGRUDJPRI-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 524.92, ALogP 6.32, HBA 6, HBD 1, PSA 109.94, QED 0.27
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CN1CCCCS1(=O)=O
InChIKey: IUHPLTLPROXJSB-TVZXLZGTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 551.71, ALogP 2.74, HBA 7, HBD 1, PSA 116.69, QED 0.42
Compound (SMILES): Cc1cc2c(cc1CC(=O)c1ccsc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: SWOBCLGSVXXLQF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 454.91, ALogP 3.96, HBA 8, HBD 1, PSA 107.73, QED 0.56
Compound (SMILES): CCCCCCCCCCCCN.Cl
InChIKey: TWFQJFPTTMIETC-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 18240 nM (pChEMBL 4.739999771118164)
Descriptors: MW 185.35, ALogP 3.87, HBA 1, HBD 1, PSA 26.02, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCN.Cl
InChIKey: KKWUACQXLWHLCX-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 213.41, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.47
Compound (SMILES): Cc1ccc2oc(-c3cccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1
InChIKey: SUKVIELCKKEBOJ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.37, ALogP 4.3, HBA 5, HBD 1, PSA 100.71, QED 0.52
Compound (SMILES): CC(NC(=O)OCCCc1c[nH]cn1)C(C)(C)C
InChIKey: RVNLVECYTMCMTN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in synaptosomes of rat cerebral cortex
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)(C)C)c1
InChIKey: WTFRBPFGVYMQIN-ZROIWOOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 317.45, ALogP 4.61, HBA 3, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): CN1CCC(C#N)(c2ccc3ccccc3c2)CC1
InChIKey: BMDGJYAVKVPSJT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT)
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 250.34, ALogP 3.33, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): CCOC(=O)C1(c2ccc3ccccc3c2)CCN(C)CC1
InChIKey: CVAPXJCGJFOSDW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT)
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 297.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CCCCCCCCCCCCC(=O)OCCN(C)C
InChIKey: MIRFZUMSTMZAQW-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 23020 nM (pChEMBL 4.639999866485596)
Descriptors: MW 285.47, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.35