lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(c1ccccc1)C1CCCCN1.Cl
InChIKey: ZNSNAOXTBUHNKX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake in HEK293 cells expressing human dopamine transporter
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cl.Cl.N=C(N)N1CCCc2ccc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIKey: XWPGVOPNFXYHLF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 2.47, HBA 5, HBD 3, PSA 115.77, QED 0.5
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCc2ccccc21
InChIKey: NBFYEOXPJFLFPJ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 414.51, ALogP 4.51, HBA 7, HBD 2, PSA 79.1, QED 0.43
Compound (SMILES): CC(=O)N1CCC(COc2ccc3c(c2)CN(C(=N)N)CC3)CC1.Cl
InChIKey: XJUVYFYAOIJEHA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 330.43, ALogP 1.58, HBA 3, HBD 2, PSA 82.65, QED 0.65
Compound (SMILES): C=CCN(C)[C@@H]1Cc2cc(O)c(F)cc2[C@H]1c1ccccc1.Cl
InChIKey: ZTCGBGLRTJLJNX-POCMBTLOSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.37, ALogP 3.71, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccncn4)CC3)cc2C1
InChIKey: ZOXQBAKOPWJLCW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.48, ALogP 1.48, HBA 6, HBD 3, PSA 128.66, QED 0.5
Compound (SMILES): CN[C@@H]1Cc2cc(OC)c(F)cc2[C@H]1c1ccccc1.Cl
InChIKey: APNBBDIXKGRUKM-SSPJITILSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 271.33, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): Cl.Cl.N=C(N)c1ccc2ccc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2c1
InChIKey: TTYPQZRBVIXZJS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 404.47, ALogP 3.27, HBA 5, HBD 3, PSA 112.53, QED 0.43
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccccc3)CC1N2C.Cl
InChIKey: KYZSTRAQAABJLW-JZPCNNKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 337.46, ALogP 4.04, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CC(C)[C@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.Cl.Cl
InChIKey: OPCVENRLNSEHOK-PWSSFSMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 585.81, ALogP 3.54, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): CC[C@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.Cl.Cl
InChIKey: NUGAYJJEISAXTE-IWVAZBPISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 571.78, ALogP 3.3, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): Cl.Cl.OCCN(CCO)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: PHZAZKZUILJQKA-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 386.46, ALogP 1.34, HBA 9, HBD 4, PSA 119.56, QED 0.36
Compound (SMILES): C=CCN(C)[C@@H]1Cc2cc(OC)c(F)cc2[C@H]1c1ccccc1.Cl
InChIKey: HTTGJXSUJBFKGP-OVAHNPOGSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 311.4, ALogP 4.01, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cc(F)c(OC)cc2[C@H]1c1ccccc1.Cl
InChIKey: SQTWOABAEHRHHZ-BNBNXSKYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 341.47, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCC1CN1CCCCC1
InChIKey: UVDPOYWJINGGBD-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.6, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.48
Compound (SMILES): Br.CN[C@@H]1Cc2cc(F)c(O)cc2[C@H]1c1ccccc1
InChIKey: WAOVZDRHBVBVRQ-VNYZMKMESA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 257.31, ALogP 2.81, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): CCN(CC)CCOc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC.Cl
InChIKey: GSEBOGSOXHCNFA-KVVVOXFISA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 415.53, ALogP 4.61, HBA 6, HBD 0, PSA 49.39, QED 0.47
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCN(C)C.Cl
InChIKey: OZQFNXBRJHVWPW-CFYXSCKTSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 387.48, ALogP 3.83, HBA 6, HBD 0, PSA 49.39, QED 0.58
Compound (SMILES): CCCN(C)[C@@H]1Cc2cc(F)c(OC)cc2[C@H]1c1ccccc1.Cl
InChIKey: WHGCCSWOOHKCBM-OVAHNPOGSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.42, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COc1cc2c(cc1F)C[C@@H](N)[C@@H]2c1ccccc1.Cl
InChIKey: RITSWPCWAIGWIA-VNYZMKMESA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 257.31, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): CCCN(C)[C@@H]1Cc2cc(F)c(O)cc2[C@H]1c1ccccc1.Cl
InChIKey: GIRXRMIXJKNVMC-POCMBTLOSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.39, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CN[C@@H]1Cc2cc(F)c(OC)cc2[C@H]1c1ccccc1.Cl
InChIKey: LEDPOULTGGGAFM-SSPJITILSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 271.33, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3C4O)CC1)C(=O)OC2.Cl
InChIKey: DYWMLWULWQQNBN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.57, ALogP 4.62, HBA 5, HBD 2, PSA 82.11, QED 0.57
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(C2CCCCC2)cc1
InChIKey: CDTASXAYGWXILJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 112.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 482.02, ALogP 5.95, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.Cl
InChIKey: PIFZZHUTNUAVBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: RKZBXNCYRZLTEV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.53, ALogP 5.04, HBA 5, HBD 1, PSA 71.11, QED 0.56
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1cccc2c1-c1ccccc1C2=O
InChIKey: DVIGMRVHCMNLPR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 138.2 nM (pChEMBL 6.860000133514404)
Descriptors: MW 467.53, ALogP 4.46, HBA 5, HBD 1, PSA 78.95, QED 0.48
Compound (SMILES): Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc(C(=O)c4ccccc4)cc3)CC1)C(=O)OC2.Cl
InChIKey: PSEZXGPTQSCJJG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.57, ALogP 4.79, HBA 5, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(C2CCCCC2)cc1
InChIKey: ZAYSAIWPLSOZRJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.58, ALogP 5.29, HBA 4, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): Cl.N#Cc1ccc(NC(=O)CN2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)cc1
InChIKey: JMHAATPSWOCHNA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.89, ALogP 3.77, HBA 5, HBD 1, PSA 85.67, QED 0.81
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCN1CCN(C)CC1.Cl.Cl
InChIKey: AAJFTHQJIYWEHX-AQTVDGORSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 442.56, ALogP 3.52, HBA 7, HBD 0, PSA 52.63, QED 0.52
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2O
InChIKey: KGEWQPHYVFNNSS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 503.99, ALogP 4.96, HBA 5, HBD 2, PSA 82.11, QED 0.53
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccccc1C(=O)c1ccccc1
InChIKey: RFWXBDIPZQRSAD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.99, ALogP 5.13, HBA 5, HBD 1, PSA 78.95, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCC(=O)NC1CCNCC1.Cl
InChIKey: JQFRRPWCMNHCAV-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.55, ALogP 4.95, HBA 2, HBD 2, PSA 41.13, QED 0.44
Compound (SMILES): Cl.Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc2C1
InChIKey: KTSRPXKURVUNSV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 393.54, ALogP 2.81, HBA 4, HBD 3, PSA 91.6, QED 0.41
Compound (SMILES): CCOC(=O)C1(COc2ccc3c(c2)CN(C(=N)N)CC3)CCN(c2ccc(C(=N)N)cc2)CC1.Cl.Cl.Cl
InChIKey: CTEYPQURNXWPFE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.6, ALogP 2.45, HBA 6, HBD 4, PSA 141.75, QED 0.27
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCC(N2CCCCC2)CC1
InChIKey: HZJRKSLUJFXSBO-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 449.6, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.5
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCN1CCOCC1.Cl
InChIKey: REMNVGFEJGDERT-YSMBQZINSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 429.51, ALogP 3.6, HBA 7, HBD 0, PSA 58.62, QED 0.53
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)cc1.Cl
InChIKey: XVMLLYBKEJLPDK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.92, ALogP 4.1, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): Cl.Cl.N#CC1(c2ccccc2)CCN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc32)CC1
InChIKey: IKNIMMFGTQJDGF-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 467.58, ALogP 4.61, HBA 8, HBD 2, PSA 102.89, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(CCC2CCNCC2)CC1.Cl
InChIKey: XOIVJDKSJDFOKW-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 420.73, ALogP 7.1, HBA 2, HBD 1, PSA 32.34, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(C)CC2)CC1.Cl
InChIKey: GTBLTTHFMZWDKS-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 406.7, ALogP 6.66, HBA 2, HBD 0, PSA 23.55, QED 0.3
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(S(=O)(=O)NC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIKey: KLWCZGUZFUPARW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 458.54, ALogP 0.74, HBA 6, HBD 4, PSA 152.71, QED 0.38
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(Cl)cc1
InChIKey: VTDZGNYDXGUTEA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.88, ALogP 3.9, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): Cl.Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)cc3)ccc2c1
InChIKey: VNJAOSPLSJJGTL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding affinity for rat estrogen receptor alpha
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 457.55, ALogP 7.01, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: IFAPUCAQCWHLBX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 491.98, ALogP 5.69, HBA 5, HBD 1, PSA 71.11, QED 0.48
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2O
InChIKey: GQDWABLIKQZYIA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 469.54, ALogP 4.31, HBA 5, HBD 2, PSA 82.11, QED 0.6
Compound (SMILES): Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc(Cl)cc3)CC1)C(=O)OC2.Cl
InChIKey: DHXXXWJKLNKQOV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.9, ALogP 4.21, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: BSZGFDAUENIEDC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.53, ALogP 4.46, HBA 5, HBD 1, PSA 78.95, QED 0.48
Compound (SMILES): CCN(C)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21.Cl.Cl
InChIKey: WNJTYSQODDPEIQ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 340.43, ALogP 3.01, HBA 7, HBD 2, PSA 79.1, QED 0.61
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccccc1
InChIKey: DDNAXUSZTLNOFG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.43, ALogP 3.25, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccccc1C(=O)c1ccccc1
InChIKey: PDLBQUKBIFQVPY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.54, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.54
Compound (SMILES): Cl.Cl.OCCC1CCCCN1CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: AMSQNANGLCUQLO-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 410.52, ALogP 3.29, HBA 8, HBD 3, PSA 99.33, QED 0.47
Compound (SMILES): C[C@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.Cl.Cl
InChIKey: QSQPOAQIHWOWKW-DQWWOMFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 557.75, ALogP 2.91, HBA 5, HBD 4, PSA 102.57, QED 0.41
Compound (SMILES): CN(C)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21.Cl.Cl
InChIKey: PNDGLSRVSGMIGB-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 326.4, ALogP 2.62, HBA 7, HBD 2, PSA 79.1, QED 0.65
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: WNHCLTRZVPZNOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 579.23, ALogP 9.79, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: NGVCRUNCIYXKEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 593.26, ALogP 10.18, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): C=CCN(CC=C)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21.Cl.Cl
InChIKey: RBVFTGBUPBGELC-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 378.48, ALogP 3.73, HBA 7, HBD 2, PSA 79.1, QED 0.39
Compound (SMILES): Cl.Cn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21
InChIKey: TXMICMPUWWUREW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 468.56, ALogP 4.89, HBA 5, HBD 1, PSA 66.81, QED 0.46
Compound (SMILES): CC1CN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc32)CC(C)N1.Cl.Cl.Cl
InChIKey: KMFLFXBMRZINGM-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.51, ALogP 2.74, HBA 8, HBD 3, PSA 91.13, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@@H](C3(C)CC3)CN2)CC1.Cl.Cl
InChIKey: SAHXQJNTLOOPJJ-MBLUMGMJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 597.82, ALogP 3.69, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): CP(=O)(O)CC[C@H](N)C(=O)O.Cl
InChIKey: GCZPTWOGXDBENT-WCCKRBBISA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Inhibitory concentration against glutamine synthetase incubated at 37 degree C for 20 minutes in pH 7.4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 181.13, ALogP -0.31, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cl.O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCC(O)(c2ncccn2)CC1
InChIKey: CNWQMYBKLVTEHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor in rat hippocampus membrane using [3H]-8-OH-DPAT as radioligand
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 428.92, ALogP 3.11, HBA 6, HBD 1, PSA 78.79, QED 0.56
Compound (SMILES): Cl.O=C1c2ccccc2OC=C(Cl)N1CCCCN1CC=C(c2ncccn2)CC1
InChIKey: IYKPHDLXUIZTPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor in rat hippocampus membrane using [3H]-8-OH-DPAT as radioligand
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 410.91, ALogP 3.92, HBA 5, HBD 0, PSA 58.56, QED 0.53
Compound (SMILES): Cl.N[C@@H](CCP(=O)(O)CO)C(=O)O
InChIKey: PSRURHZIGFTKJI-WCCKRBBISA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Inhibitory concentration against glutamine synthetase incubated at 37 degree C for 20 minutes in pH 7.4
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 197.13, ALogP -0.99, HBA 4, HBD 4, PSA 120.85, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N1CCC(C2CCNCC2)CC1.Cl
InChIKey: LWHTUDCCWJHTOM-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 420.73, ALogP 7.1, HBA 2, HBD 1, PSA 32.34, QED 0.27
Compound (SMILES): C[C@@H](N)P(=O)(O)CC[C@H](N)C(=O)O.Cl
InChIKey: UQLYWMMBBDDWEV-FHAQVOQBSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Inhibitory concentration against glutamine synthetase incubated at 37 degree C for 20 minutes in pH 7.4
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 210.17, ALogP -0.64, HBA 4, HBD 4, PSA 126.64, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(C)CC2)CC1.Cl
InChIKey: MIPPQSMGXUIDMK-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 434.75, ALogP 7.44, HBA 2, HBD 0, PSA 23.55, QED 0.24
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O.Cl
InChIKey: FRUCNQBAWUHKLS-PFEQFJNWSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 in CHO-K1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.9, ALogP 3.08, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCN3CCCCC3)cc2)cc1.Cl
InChIKey: QIIWQTPLOBXMPA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding affinity for rat estrogen receptor alpha
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 515.68, ALogP 6.07, HBA 5, HBD 1, PSA 66.84, QED 0.31
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCC=C(c2sccc2COC2CCCCC2)c2sccc2COC2CCCCC2)C1
InChIKey: JQXNEEMLCNSLRH-GJFSDDNBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 571.85, ALogP 8.13, HBA 6, HBD 1, PSA 59, QED 0.28
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(CN)cc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl
InChIKey: SZCBDIVMCGFVPW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against ACAT in rat macrophages
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 555.72, ALogP 7.22, HBA 6, HBD 3, PSA 111.27, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCN1CCC(NC2CCNCC2)CC1.Cl
InChIKey: CXCCWMFSHSCVTN-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 393.7, ALogP 5.88, HBA 3, HBD 2, PSA 27.3, QED 0.32
Compound (SMILES): CCCCCCCCCCCCC(=O)N1CCC(C2CCNCC2)CC1.Cl
InChIKey: GIIGOLSRWHPRTD-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 364.62, ALogP 5.54, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)C1CCNCC1.Cl
InChIKey: IROAKSCQFSGPRZ-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 338.58, ALogP 5.19, HBA 2, HBD 2, PSA 41.13, QED 0.4
Compound (SMILES): Cl.O=C(O)C1CCCCN1CCC=C(c1sccc1COC1CCCCC1)c1sccc1COC1CCCCC1
InChIKey: WTRFUVKUURWLJO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 571.85, ALogP 8.27, HBA 6, HBD 1, PSA 59, QED 0.28
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC(C(=O)O)CC1)c1sccc1C.Cl
InChIKey: FJFOZETWOKQNSR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCN1CCN(N)CC1.Cl
InChIKey: UMCYGOFMOSDSGD-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 311.56, ALogP 4.57, HBA 3, HBD 1, PSA 32.5, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(CCC2CCN(C)CC2)CC1.Cl
InChIKey: QLNDCGXDJANULA-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.75, ALogP 7.44, HBA 2, HBD 0, PSA 23.55, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.Cl
InChIKey: BUCLTGYHCZKFSR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding affinity for rat estrogen receptor alpha
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 517.65, ALogP 6.27, HBA 6, HBD 1, PSA 76.07, QED 0.3
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCCN)c(=O)[nH]2)ccc1C.Cl
InChIKey: WOIXWEJBMWKXKA-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 330.43, ALogP 2.28, HBA 5, HBD 3, PSA 92.91, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(C2CCNCC2)CC1.Cl
InChIKey: DUEPTAHDYFJSQR-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 392.67, ALogP 6.32, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCNN1CCNCC1.Cl
InChIKey: OPWLDBYHICQLDM-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.56, ALogP 4.49, HBA 3, HBD 2, PSA 27.3, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O.Cl
InChIKey: QPHVMNOEKKJYJO-MJWSIIAUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)C1CCN(CCNC=O)CC1.Cl
InChIKey: YOOHZUDLAQSBBY-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 409.66, ALogP 4.65, HBA 3, HBD 2, PSA 61.44, QED 0.24
Compound (SMILES): Cl.O=C(O)C1CCN(CCC=C(c2sccc2COC2CCCCC2)c2sccc2COC2CCCCC2)CC1
InChIKey: HHMGOKBXTMRSSV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 571.85, ALogP 8.13, HBA 6, HBD 1, PSA 59, QED 0.28
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCN3CCCC3)c2)c2cccnc21.Cl.Cl
InChIKey: YRTFLDFDKPFNCJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against ACAT in rat macrophages
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 638.86, ALogP 8.2, HBA 7, HBD 3, PSA 114.51, QED 0.1
Compound (SMILES): COCc1ccsc1C(=CCCN1CCC(C(=O)O)CC1)c1sccc1COC.Cl
InChIKey: FAASYWHJSCLDTE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.61, ALogP 4.72, HBA 6, HBD 1, PSA 59, QED 0.59
Compound (SMILES): Cl.O=C(O)C1CCN(CCC=C(c2sccc2COc2cccc3ccccc23)c2sccc2COc2cccc3ccccc23)CC1
InChIKey: KYNOKZCUFWFHKJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 659.87, ALogP 9.89, HBA 6, HBD 1, PSA 59, QED 0.14
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(CN(CC)CC)cc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl
InChIKey: HTDWRSKVZLJUDL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against ACAT in rat macrophages
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 611.83, ALogP 8.6, HBA 6, HBD 2, PSA 88.49, QED 0.16
Compound (SMILES): Cl.O=C(O)C1CCCCN1CCC=C(c1sccc1COc1cccc2ccccc12)c1sccc1COc1cccc2ccccc12
InChIKey: JGKCGZSKAHKUQQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 659.87, ALogP 10.03, HBA 6, HBD 1, PSA 59, QED 0.14
Compound (SMILES): CC(C)OCc1ccsc1C(=CCCN1CCCCC1C(=O)O)c1sccc1COC(C)C.Cl
InChIKey: RLSVAPXLXPVYMV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.72, ALogP 6.42, HBA 6, HBD 1, PSA 59, QED 0.37
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCC=C(c2sccc2COCc2ccccc2)c2sccc2COCc2ccccc2)C1
InChIKey: WJAAYYCHVLKPJS-LNLSOMNWSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 587.81, ALogP 7.86, HBA 6, HBD 1, PSA 59, QED 0.16
Compound (SMILES): Cl.O=C(O)C1CCN(CCC=C(c2sccc2COc2ccccc2)c2sccc2COc2ccccc2)CC1
InChIKey: WLVGRSWYPQLQEF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 559.75, ALogP 7.59, HBA 6, HBD 1, PSA 59, QED 0.19
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@@H]2O
InChIKey: CXPGXICNBPAFLM-LEPQLVSLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CC[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: FAAMYLDTDPTTJM-AAQZBYNGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 9.93 nM (pChEMBL 8)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LVSCNFZMOLXJIG-IKQCTISISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.47, ALogP -3.92, HBA 7, HBD 9, PSA 235.83, QED 0.11
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)C2
InChIKey: LVSCNFZMOLXJIG-BKKAJCFXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 455.47, ALogP -3.92, HBA 7, HBD 9, PSA 235.83, QED 0.11
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)C2
InChIKey: LVSCNFZMOLXJIG-YRQBBWGMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 455.47, ALogP -3.92, HBA 7, HBD 9, PSA 235.83, QED 0.11
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: FAAMYLDTDPTTJM-WWYGBNOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): Cl.Oc1ccc2c3c(ccc2c1)-c1cc(F)cc(F)c1O[C@@H]3c1ccc(OCCN2CCCCC2)cc1
InChIKey: QUXAGEDMOIAIGG-XXIQNXCHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from ERalpha
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 487.55, ALogP 6.84, HBA 4, HBD 1, PSA 41.93, QED 0.33
Compound (SMILES): Cl.Oc1ccc2c3c(ccc2c1)-c1cc(F)cc(F)c1O[C@H]3c1ccc(OCCN2CCCCC2)cc1
InChIKey: QUXAGEDMOIAIGG-JMAPEOGHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from ERalpha
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 487.55, ALogP 6.84, HBA 4, HBD 1, PSA 41.93, QED 0.33
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)ccnc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl
InChIKey: CXGSABGLRQYOCH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against ACAT in rat macrophages
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 527.67, ALogP 7.16, HBA 6, HBD 2, PSA 98.14, QED 0.24
Compound (SMILES): COCc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1COC.Cl
InChIKey: GSHGNZAZIANCTL-PKLMIRHRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.61, ALogP 4.72, HBA 6, HBD 1, PSA 59, QED 0.59
Compound (SMILES): Cc1ccc(NCC(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: RMZJOKTVTSYCSD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 430.51, ALogP 3.14, HBA 5, HBD 5, PSA 128.3, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: AYQUNDNINQTAOK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 416.48, ALogP 3.1, HBA 4, HBD 5, PSA 128.3, QED 0.23
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: HLOCFYSFWFCWBY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.53, ALogP 3.66, HBA 5, HBD 5, PSA 145.37, QED 0.17
Compound (SMILES): Cl.Cl.Oc1nc(O)c(Br)c(NCCNc2nc(O)nc(O)c2Br)n1
InChIKey: VWHIDMXMUZLBFI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.04, ALogP 1.14, HBA 10, HBD 6, PSA 156.54, QED 0.37
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: BMUMCRYBYZIAPC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.6, ALogP 3.8, HBA 5, HBD 5, PSA 145.37, QED 0.14
Compound (SMILES): Cc1ccc(NCS(=O)(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: PBEKRIQGBBNTDR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 466.56, ALogP 2.69, HBA 6, HBD 5, PSA 145.37, QED 0.19
Compound (SMILES): Cl.OCC1CCN(c2nc(O)nc(O)c2Br)CC1
InChIKey: GQEHWPKBZPJNDL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 304.14, ALogP 0.86, HBA 6, HBD 3, PSA 89.71, QED 0.75
Compound (SMILES): Cl.OCC1CCCN(c2nc(O)nc(O)c2Br)C1
InChIKey: ADLHHLZVQNILMT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 304.14, ALogP 0.86, HBA 6, HBD 3, PSA 89.71, QED 0.75
Compound (SMILES): COc1ccccc1C[C@@](O)(c1ccccc1)[C@@H]1CNCCO1.Cl.Cl
InChIKey: KVIXRWQLEHRFLW-DPSPSOFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 313.4, ALogP 2.11, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): Cl.OCCC1CCN(c2nc(O)nc(O)c2Cl)CC1
InChIKey: CRQFGYQFQOYTFD-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 273.72, ALogP 1.14, HBA 6, HBD 3, PSA 89.71, QED 0.77
Compound (SMILES): Cl.OCC1CCCCN1c1nc(O)nc(O)c1Br
InChIKey: BWRZIISCJHEDSC-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 304.14, ALogP 1, HBA 6, HBD 3, PSA 89.71, QED 0.76
Compound (SMILES): C=C(CN(N)C(C)C)c1ccc(F)cc1.Cl
InChIKey: WLVAUQVXWMJBER-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of SSAO in rat lung
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 208.28, ALogP 2.42, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2O)c1.Cl
InChIKey: DIZWYOQHCKWZNG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 480.59, ALogP 3.26, HBA 5, HBD 5, PSA 145.37, QED 0.19
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c(O)c1CC(=O)NCc1ccnc(N)c1.Cl
InChIKey: IVZXTUZMLCUSEE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.39, ALogP 3.64, HBA 6, HBD 4, PSA 134.41, QED 0.37
Compound (SMILES): Cl.OCC1CCCN(c2nc(O)nc(O)c2Cl)C1
InChIKey: OTPQPUXGCJADQP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 259.69, ALogP 0.75, HBA 6, HBD 3, PSA 89.71, QED 0.73
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccccc2Cl)c(O)c1CC(=O)NCc1ccnc(N)c1.Cl
InChIKey: SYUOZIJKBXYDSF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 460.94, ALogP 2.99, HBA 6, HBD 4, PSA 134.41, QED 0.4