lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1C#N
InChIKey: WGSXTQZQLZETNP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 550.62, ALogP 3.85, HBA 11, HBD 1, PSA 130.97, QED 0.27
Compound (SMILES): Nc1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: YDXHPXOLZYGIGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 301.35, ALogP 4.6, HBA 3, HBD 2, PSA 63.93, QED 0.54
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: UHQRESAJKPGOHF-NXCFDTQHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 540.69, ALogP 4.03, HBA 6, HBD 2, PSA 91.4, QED 0.3
Compound (SMILES): COCCOc1cc(F)c(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(F)c1
InChIKey: POXHPVUWFKPIPK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 561.59, ALogP 4.26, HBA 10, HBD 1, PSA 107.18, QED 0.26
Compound (SMILES): COCCOc1c(F)cc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1F
InChIKey: YJKGBAFUWWZXHS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 561.59, ALogP 4.26, HBA 10, HBD 1, PSA 107.18, QED 0.26
Compound (SMILES): c1ccc2c(NCCCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RTNOULQZDCKIIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 537.82, ALogP 9.48, HBA 4, HBD 1, PSA 37.81, QED 0.14
Compound (SMILES): Nc1nc(-c2cccc(CN3CCN(c4nccs4)CC3)c2)cc2nc(-c3ccco3)nn12
InChIKey: QJQRXSCJNQYHEP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 458.55, ALogP 3.41, HBA 10, HBD 1, PSA 101.61, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc(C(=O)O)cs1
InChIKey: JBCDBMQLZSSLMT-QIONWKSUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 543.65, ALogP 0.38, HBA 8, HBD 5, PSA 193.1, QED 0.1
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: OYJUPKPIVBUVPA-VWLOTQADSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.57, ALogP 5.71, HBA 5, HBD 3, PSA 113.15, QED 0.27
Compound (SMILES): CC(=O)OCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: MNWXKCJTGGFQHQ-KPKJPENVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.43, ALogP 3.18, HBA 4, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CCC(=C2c3cc(Br)ccc3CCn3cccc32)CC1
InChIKey: RIMBOKHKNOGJRQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Displacement of [3H]- clonidine radioligand binding at the alpha-2 adrenergic receptor binding site of calf cerebral cortex
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 357.29, ALogP 4.33, HBA 2, HBD 0, PSA 8.17, QED 0.68
Compound (SMILES): CN(O)C(=O)/C(=C/c1ccc2ccccc2c1)c1ccc(Br)cc1
InChIKey: XBZKEMWSGCYWFE-CPNJWEJPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 382.26, ALogP 4.99, HBA 2, HBD 1, PSA 40.54, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(Cn4oc(=O)[nH]c4=O)cc3)CC2)ccc1O
InChIKey: ZUOQKJZGQFTKGQ-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of 125 I-Iodocyanopindolol binding to Beta-1 adrenergic receptor
Measurement: Ki = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 519.58, ALogP 0.55, HBA 10, HBD 5, PSA 169.9, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(CO)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JBPFQYDSHKALMS-VPAUYFSKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The compound was tested in vitro for its inhibitory activity against human Plasmin enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 464.52, ALogP -1.04, HBA 7, HBD 7, PSA 190.1, QED 0.19
Compound (SMILES): Nc1nc2cc[nH]c2c(=O)[nH]1
InChIKey: FFYPRJYSJODFFD-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 150.14, ALogP -0.17, HBA 3, HBD 3, PSA 87.56, QED 0.49
Compound (SMILES): CCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1
InChIKey: VZAZBBXPIDCFOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 from ovine
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.49, ALogP 5.39, HBA 3, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): CC(=O)NCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: VDPHFEYJNHHGHQ-KPKJPENVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 302.44, ALogP 2.75, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(Cc3ccccc3)c3sccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: GBSJGFNEBBZCKT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 543.69, ALogP 7.72, HBA 4, HBD 1, PSA 52.65, QED 0.24
Compound (SMILES): Nc1ncc(NCc2ccc(Cl)c(Cl)c2)c(N)n1
InChIKey: GXWGFUPELLJKLO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 284.15, ALogP 2.56, HBA 5, HBD 3, PSA 89.85, QED 0.81
Compound (SMILES): COc1ccc(CNc2cnc(N)nc2N)cc1
InChIKey: AUACRCYTCOSLMP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 11730 nM (pChEMBL 4.929999828338623)
Descriptors: MW 245.29, ALogP 1.26, HBA 6, HBD 3, PSA 99.08, QED 0.75
Compound (SMILES): O=C(CCSc1ccc2ccccc2c1)NO
InChIKey: MFFPZNIDLRANDJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 247.32, ALogP 2.83, HBA 3, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): Cc1[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc2c1CCN(C)C
InChIKey: IIHVBDVYBDSPPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C (unknown origin) assessed as inhibition constant
Measurement: Ki > 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 339.41, ALogP 3.97, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CN(C)C1CCN(C(=O)COc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: KLCAZWBNRXOFBZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 636.82, ALogP 6.58, HBA 6, HBD 1, PSA 82.19, QED 0.24
Compound (SMILES): CN(C)CCN(C)CCCCOc1cc(C(=O)N2CCCCc3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIKey: CBWPDTJPGBXARO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 624.85, ALogP 7.3, HBA 6, HBD 1, PSA 65.12, QED 0.16
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NO)ccc2c1
InChIKey: RZCRNJWKSQLYQS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 245.28, ALogP 2.46, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CCCCOc1ccc2cc(C(=O)N(C)O)ccc2c1
InChIKey: LZMGDXBTWDHVCR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 273.33, ALogP 3.48, HBA 3, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(COc2cnc(N)nc2N)cc1
InChIKey: DCOTUKJUYREKGG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 272.35, ALogP 2.52, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): O=C(NO)c1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIKey: MDYLSZYFKUGXHL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 258.23, ALogP 2.38, HBA 4, HBD 2, PSA 92.47, QED 0.5
Compound (SMILES): CN(O)C(=O)CCc1ccc2ccccc2c1
InChIKey: BLIBCDZMLZUBQT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 229.28, ALogP 2.62, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: SCAQEXMVOPQFKF-JMGNLWMESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]-DIDII against Opioid receptor delta 1 of rat brain
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1cc2c3c(cn(-c4ccc(F)cc4)c3c1OC)CN(C)CC2
InChIKey: WZSCCMIZBBXQBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 340.4, ALogP 3.77, HBA 4, HBD 0, PSA 26.63, QED 0.73
Compound (SMILES): O=c1[nH]c(=O)n(CCCCCCCCP(=O)(O)O)c2[nH]ccc12
InChIKey: ZPGUISHAYBHGIL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of [3H]methylthymidine binding to human recombinant thymidine phosphorylase expressed in chinese hamster V79 cells after 20 mins by scintillation counting
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 343.32, ALogP 1.54, HBA 4, HBD 4, PSA 128.18, QED 0.41
Compound (SMILES): COc1cc2c3c(c1OC)N(c1ccc(F)cc1)CC3CN(C)CC2
InChIKey: SMWRVQMZVOVXSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 342.41, ALogP 3.57, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): CN1CCC(=C2c3cc(C#N)ccc3C=Cn3cccc32)CC1
InChIKey: HVUHGANPHHJBTO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Displacement of [3H]- clonidine radioligand binding at the alpha-2 adrenergic receptor binding site of calf cerebral cortex
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 301.39, ALogP 3.83, HBA 3, HBD 0, PSA 31.96, QED 0.63
Compound (SMILES): CN(O)C(=O)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: ORTZIDPYVDIVSI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 329.4, ALogP 4.49, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CN(C)C1=NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: WOPOJQYWLMPTOO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.41, ALogP 4.63, HBA 6, HBD 2, PSA 89.93, QED 0.5
Compound (SMILES): CC1(C)S[C@@H]2[C@H](CO)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIKey: OCJSQFMUNPNIOB-PKLNKYFDSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against AmpC (class C) beta-lactamase
Measurement: IC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 231.27, ALogP -0.26, HBA 4, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): CN1CCC(c2coc3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: HRWIWORTVMTKLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Concentration required for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-1) cells expressing the human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 353.4, ALogP 4.03, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): N=C(N)c1cccc(NC(=O)Nc2cccc(C(=N)N)c2)c1
InChIKey: KRUVSRGJKCHYMY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Binding affinity to WNV NS2B(K96A)-NS3 protease measured as change of 15N chemical shift of Val100 by NMR spectroscopy
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.33, ALogP 1.9, HBA 3, HBD 6, PSA 140.87, QED 0.38
Compound (SMILES): Nc1ncc(NCc2ccccc2)c(N)n1
InChIKey: VIFSSLHUQKUVOG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 215.26, ALogP 1.25, HBA 5, HBD 3, PSA 89.85, QED 0.72
Compound (SMILES): Nc1ncc(NCc2ccccc2Cl)c(N)n1
InChIKey: FDPHZPJAQRHPPY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 71530 nM (pChEMBL 4.150000095367432)
Descriptors: MW 249.71, ALogP 1.91, HBA 5, HBD 3, PSA 89.85, QED 0.77
Compound (SMILES): CCCCCCOc1ccc2cc(C(=O)NO)ccc2c1
InChIKey: LJKONOGXCOXSCA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 287.36, ALogP 3.92, HBA 3, HBD 2, PSA 58.56, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+]
InChIKey: HFVAFDPGUJEFBQ-UHFFFAOYSA-M
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 320.28, ALogP 1.12, HBA 6, HBD 3, PSA 128.97, QED 0.45
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2)cc1
InChIKey: BRCUVPAXYQULRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 from ovine
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.48, ALogP 1.38, HBA 7, HBD 1, PSA 123.68, QED 0.7
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC#CCN1CCCC1
InChIKey: LFYOFNAHUKMYKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB (quinuclidinyl benzylate) from muscarinic M2 receptor of rat heart homogenates.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 2.58, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): COc1cc2c3c(c1OC)N(c1ccc(F)cc1)CC3CNCC2
InChIKey: XYNLJBRCCYTMSL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 328.39, ALogP 3.22, HBA 4, HBD 1, PSA 33.73, QED 0.94
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccc(N)cc1)N2C
InChIKey: VGZIPEKHHWAZOW-JLVJUDLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to the dopamine transporter.
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 318.37, ALogP 1.45, HBA 6, HBD 1, PSA 81.86, QED 0.67
Compound (SMILES): CCC(C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1)N(O)C(C)=O
InChIKey: YYLNKTJSYRKEGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.48, ALogP 4.22, HBA 5, HBD 1, PSA 67.59, QED 0.39
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: HWLWTXLSPMBBBR-SBROXDMYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against binding of Src protein tyrosine kinase SH2 domain to biotinylated EPQY*EEIPI Peptide by ELISA.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 779.83, ALogP -0.1, HBA 9, HBD 8, PSA 275.66, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCOc2ccc(Cc3cnc(N)nc3N)cc2)cc1
InChIKey: BXUKXQCTXHHKOD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 441.56, ALogP 2.68, HBA 7, HBD 3, PSA 133.22, QED 0.41
Compound (SMILES): COc1cc(COc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIKey: BCSQOKKPMXNMHQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 58350 nM (pChEMBL 4.230000019073486)
Descriptors: MW 380.45, ALogP 3.24, HBA 7, HBD 2, PSA 105.51, QED 0.55
Compound (SMILES): Cc1csc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)n1
InChIKey: ZGNRKLLCRYGEIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 351.41, ALogP 1.95, HBA 6, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): CNC1=NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QNQZREPZGYVFSK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 497.39, ALogP 4.28, HBA 6, HBD 3, PSA 98.72, QED 0.47
Compound (SMILES): CN(O)C(=O)/C=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: YJVFEZJUIQWNRX-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 307.31, ALogP 2.32, HBA 4, HBD 1, PSA 74.68, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JKZBIUMNKJTCCD-QODBNQAKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The compound was tested in vitro for its inhibitory activity against human Plasmin enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 450.5, ALogP -1.43, HBA 7, HBD 7, PSA 190.1, QED 0.19
Compound (SMILES): CN1CCC(c2coc3ccc(NC(=O)c4c(F)cccc4Cl)nc23)CC1
InChIKey: SLHURYLZMBDSBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Concentration required for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-1) cells expressing the human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 387.84, ALogP 4.68, HBA 4, HBD 1, PSA 58.37, QED 0.71
Compound (SMILES): CC(C(=O)N(C)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: XYTKJAULWRPGOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 283.33, ALogP 2.87, HBA 3, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1cccs1)c1ccc2ccccc2c1
InChIKey: HKCXATAGMOKJIB-DEDYPNTBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.56, ALogP 5.62, HBA 4, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: RJCATVYOHCZSIZ-JEZWYNFKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 673.86, ALogP 4.68, HBA 5, HBD 6, PSA 149.34, QED 0.08
Compound (SMILES): CN(C)CC1CCCc2c1c1ccccc1n2Cc1ccccc1
InChIKey: IECAIIIDXWJGQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 318.46, ALogP 4.67, HBA 2, HBD 0, PSA 8.17, QED 0.68
Compound (SMILES): CN1CCC(c2coc3ccc(NC(=O)c4c(F)cc(F)cc4F)nc23)CC1
InChIKey: GXBIYXIMLSXCCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Concentration required for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-1) cells expressing the human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 389.38, ALogP 4.31, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): C[C@H](OCc1ccccc1)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: HPMFXCYVKKQLSR-LQGLAIQGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 526.53, ALogP 3.16, HBA 5, HBD 5, PSA 145.19, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)CC(=O)c1ccccc1
InChIKey: SBPRDYIPEHBDCW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 254.29, ALogP 3.15, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CCCCC/C=C/CCOc1ccc2cc(C(=O)NO)ccc2c1
InChIKey: NWRHJZYWOLKOEW-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 327.42, ALogP 4.86, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: YPLGNDYBRBVBCT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.46, ALogP 2.46, HBA 5, HBD 4, PSA 124.96, QED 0.5
Compound (SMILES): CCCCCC1(CCCCC)NC(c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccc(C)cc21
InChIKey: UNVJHXJVNFPUCI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration required to inhibit SRIF-14 induced reduction of cAMP in CHO-K1 cells expressing the human sst3 receptor.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.69, ALogP 8.11, HBA 2, HBD 3, PSA 56.5, QED 0.21
Compound (SMILES): O=C(N[C@H]1c2ccccc2CC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-WKDCXCOVSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta 1
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): CCN(CC)CC#CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: MKQCZOPZDXSARS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB (quinuclidinyl benzylate) from muscarinic M2 receptor of rat heart homogenates.
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 375.47, ALogP 2.83, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): CC(=N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XKNLDUVCXUEIJO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 470.36, ALogP 5.32, HBA 4, HBD 3, PSA 98.18, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: BFGGUSIFWZNZMT-BIMSFFEPSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of myosin light chain kinase isolated from chicken gizzard.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 626.71, ALogP -1.22, HBA 9, HBD 7, PSA 232.04, QED 0.1
Compound (SMILES): CCC(C(=O)N(C)O)c1ccc(CC(C)C)cc1
InChIKey: MDKGKIDXVPSWOO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 249.35, ALogP 3.23, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): COC(=O)N(O)C(C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1
InChIKey: PYLHIEWFFQYPSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.45, ALogP 4.05, HBA 6, HBD 1, PSA 76.82, QED 0.4
Compound (SMILES): CCCCOC(=O)CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIKey: LFOTZWGFFSSZFR-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibitory activity against human Glutathione S-transferase P
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 479.51, ALogP -1.22, HBA 9, HBD 6, PSA 222.42, QED 0.11
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: XSVWCUOLZFHGBK-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 428.51, ALogP 2.3, HBA 5, HBD 2, PSA 95.94, QED 0.67
Compound (SMILES): COc1ccc(-n2nc(C#CCN(O)C(N)=O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: AYDNYRGVUVKXMA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.83, ALogP 3.32, HBA 5, HBD 2, PSA 93.61, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: LBQJSFYZGDEZEE-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 397.38, ALogP 3.37, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): Nc1ncc(OCc2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
InChIKey: MNVXWWRJCBELHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.44, ALogP 2.29, HBA 8, HBD 2, PSA 133.66, QED 0.42
Compound (SMILES): COc1ccc(COc2cnc(N)nc2N)cc1
InChIKey: UBPUPPMUXQKNQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 99700 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.23, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): CCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1
InChIKey: GTDOJZMTDFGYAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 from ovine
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.55, ALogP 6.17, HBA 3, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1cccs1)c1ccccc1
InChIKey: SPPHJQRBMCMDGZ-LFIBNONCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 365.5, ALogP 4.47, HBA 4, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cc1nc(N)nc(N)c1Cc1ccccc1
InChIKey: XUVFLMZAMCGKSH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 214.27, ALogP 1.54, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): O=C(NO)c1ccc2cc3ccccc3cc2c1
InChIKey: YGGCUZPPJKJWPE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 237.26, ALogP 3.11, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIKey: VJHUUUYKIKSXKH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus polymerase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 321.38, ALogP 4.3, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): O=C(NO)c1cccc(C(=O)c2ccccc2)c1
InChIKey: LAZDNRBVPKMJSY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 241.25, ALogP 2.04, HBA 3, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC(C)Cc1ccc(C(=O)NO)cc1
InChIKey: ACMIPAPWWYGZNO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 193.25, ALogP 2, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): Nc1ncc(CSc2ccc3ccccc3c2)c(N)n1
InChIKey: CWBULLIIEUGLCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 282.37, ALogP 3.09, HBA 5, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)Nc2cccc(-c3cnco3)c2)oc1C
InChIKey: YMTPXZMGOFDKES-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.36, ALogP 2.83, HBA 7, HBD 1, PSA 111.64, QED 0.69
Compound (SMILES): CN(O)C(=O)/C=C/c1cccc(-c2ccccc2)c1
InChIKey: CXMSWAWAJRLYBE-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 253.3, ALogP 3.21, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): COc1ncc(/C=C/CO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c2cnc(OC)nc2OC)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(OC)n1
InChIKey: ZPKOHFNESUMJAP-YTZFWGRHSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 828.88, ALogP 1.07, HBA 16, HBD 6, PSA 246.06, QED 0.08
Compound (SMILES): COc1cc(CC(C)N)ccc1O
InChIKey: GPBOYXOSSQEJBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic against 5-hydroxytryptamine 2B receptor
Measurement: Kd = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 181.24, ALogP 1.29, HBA 3, HBD 2, PSA 55.48, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(Cl)c2-c2ccccc2)nc1
InChIKey: IICKIGHIYRLUSO-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 401.8, ALogP 4.01, HBA 5, HBD 0, PSA 64.85, QED 0.66
Compound (SMILES): CCN(CC)CC#CCN1C(=O)CC2(C1=O)c1ccccc1-c1ccccc12
InChIKey: RALUIHRMOLLYEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB (quinuclidinyl benzylate) from muscarinic M2 receptor of rat heart homogenates.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 3.06, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: DWJWVSNNLQCKNT-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 379.39, ALogP 3.28, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): O=C1CC2(CCc3ccccc32)C(=O)N1CC#CCN1CCCC1
InChIKey: UKLDWQAFHBMKNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB (quinuclidinyl benzylate) from muscarinic M2 receptor of rat heart homogenates.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 1.73, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)NO
InChIKey: SPFNAZONNQVPIJ-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.65, ALogP 3.98, HBA 6, HBD 5, PSA 152.59, QED 0.21
Compound (SMILES): CCOC(=O)c1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)oc1C
InChIKey: QFKWZKDBLRTVOS-LOSJGSFVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 551.69, ALogP 5.04, HBA 6, HBD 3, PSA 129.56, QED 0.3
Compound (SMILES): Cc1c(C(=O)O)nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)n1Cc1ccccc1
InChIKey: PQGJAIKXECZWQR-IHLOFXLRSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.78, ALogP 5.82, HBA 5, HBD 4, PSA 132.35, QED 0.17
Compound (SMILES): Cc1c(C(=O)O)nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)n1C
InChIKey: LYUNWSPKPCUVGE-RPWUZVMVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.68, ALogP 4.31, HBA 5, HBD 4, PSA 132.35, QED 0.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(CC=C(C)C)C[C@@H]2C)cc1
InChIKey: RAPGBRSVBRQUQR-NEKDWFFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.67, ALogP 5.99, HBA 4, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(C/C=C/c3ccccc3)C[C@@H]2C)cc1
InChIKey: JTOOPHYTASNWHN-UMFUWCKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 481.68, ALogP 6.73, HBA 3, HBD 0, PSA 26.79, QED 0.34
Compound (SMILES): Nc1ncc(OCc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
InChIKey: FQBOXGPZSPTXDC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 433.47, ALogP 2.68, HBA 8, HBD 2, PSA 133.66, QED 0.39
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(=O)O
InChIKey: WTDZUXIFYOBMCE-RCAZAQBQSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 500.62, ALogP 2.84, HBA 6, HBD 2, PSA 113.01, QED 0.44
Compound (SMILES): Nc1ncc(OCc2ccc(OCc3ccccc3)cc2)c(N)n1
InChIKey: ZASVHVWYIHBJJR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 322.37, ALogP 2.8, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): CN1CCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: YPSIHJNQRAZCEE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 636.82, ALogP 6.58, HBA 6, HBD 1, PSA 82.19, QED 0.21
Compound (SMILES): C=CCO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: VFYYMZZPLBYLND-YNMRTIPJSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 552.62, ALogP 0.4, HBA 8, HBD 6, PSA 157.58, QED 0.2
Compound (SMILES): CCCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1
InChIKey: UOOBMYPJLQBYNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 from ovine
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.57, ALogP 6.56, HBA 3, HBD 0, PSA 43.37, QED 0.22
Compound (SMILES): CN(CCc1cccnc1)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccsc21
InChIKey: LRGAOOBYJCRZOE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 586.76, ALogP 7.72, HBA 5, HBD 1, PSA 65.54, QED 0.2
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)NCCCCN3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)cc2)cc1
InChIKey: JBETURIRTKWRDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 574.62, ALogP 5.35, HBA 6, HBD 1, PSA 92.78, QED 0.15
Compound (SMILES): COc1ccc(CNc2cnc(N)nc2N)cc1OC
InChIKey: ZEMDNOVIPZVJLT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 275.31, ALogP 1.27, HBA 7, HBD 3, PSA 108.31, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccco1)n2C1CCCCC1
InChIKey: BSEORECYWNMMOB-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.35, ALogP 4.5, HBA 4, HBD 1, PSA 68.26, QED 0.77
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccc(F)cc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccc(F)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HUKDUDADSYWXFC-UYFXVQKTSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 740.8, ALogP 3.73, HBA 8, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): Cc1ccc(/C=C/CO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c2ccc(C)cc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: VAGUORUDWKPRCI-RLOOOFOOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 732.87, ALogP 4.07, HBA 8, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): CC(=O)c1ccc(/C=C/CO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c2ccc(C(C)=O)cc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: WZXYHEYYJRGWNR-VVKCFMERSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 788.89, ALogP 3.86, HBA 10, HBD 6, PSA 191.72, QED 0.09
Compound (SMILES): Nc1ncc(Cc2ccc3ccccc3c2)c(N)n1
InChIKey: CLEQGRGCGNZHCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 250.31, ALogP 2.39, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): Nc1ncc(OCc2ccccc2)c(N)n1
InChIKey: QTGZSAGXWPWQQX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 216.24, ALogP 1.22, HBA 5, HBD 2, PSA 87.05, QED 0.81