lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
InChIKey: PVDHYBJORRALSQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Enzymatic Assay for Thrombin: The thrombin assay utilizes a fluorogenic peptide substrate (Boc-VPR-AMC (R&D Systems) and was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed. John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 406.49, ALogP 1.81, HBA 7, HBD 3, PSA 114.93, QED 0.53
Compound (SMILES): CCC(=O)N1CCN(C2CCc3ccc(OC)cc32)CC1
InChIKey: QEJQNPQIXXMXFR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 288.39, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc(F)c(CN2CCN(C(=O)C(C)C)CC2)c1
InChIKey: SIKKYDKYFNSQAL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 294.37, ALogP 2.13, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: UBXASEWIPOFEEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 457.6, ALogP 5.4, HBA 3, HBD 1, PSA 56.41, QED 0.39
Compound (SMILES): Cn1cc(C2=CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c2ccccc21
InChIKey: NKSXAKPRNJHCLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 457.6, ALogP 5.02, HBA 4, HBD 0, PSA 45.55, QED 0.42
Compound (SMILES): C[C@H]1NCC[C@@H]1c1c[nH]cn1
InChIKey: FLOJCNYYPGNYBP-RQJHMYQMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 151.21, ALogP 0.88, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): C[C@@H]1NCC[C@H]1c1c[nH]cn1
InChIKey: FLOJCNYYPGNYBP-NKWVEPMBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 151.21, ALogP 0.88, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: QLRUMELLFYFLRX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 522.47, ALogP 5.77, HBA 3, HBD 1, PSA 56.41, QED 0.36
Compound (SMILES): CCN(CC)CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: WZCXPYXIESDPBM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 2377 nM (pChEMBL 5.619999885559082)
Descriptors: MW 538.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(N1CCN(C(=O)C3CC3)CC1)CC2
InChIKey: IEOWUIZMEVKLQP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 300.4, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(Br)cc2C2CCN(C)CC2)cc1
InChIKey: ZLSOXSXSNCNKSX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 activity
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.43, ALogP 3.21, HBA 6, HBD 2, PSA 99.18, QED 0.46
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccccc1
InChIKey: JGKFWCXVYCDKDU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: Q9IQ47
Assay: Inhibition of recombinant Influenza A virus (A/X-31(H3N2)) N-terminal 6xHis-tagged PA-Nter (1 to 217 residues) expressed in Escherichia coli BL21-CodonPlus cells using M13mp18 as substrate after 1 hr by ethidium bromide staining-based agarose gel electrophoresis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 192.17, ALogP 0.91, HBA 3, HBD 1, PSA 71.44, QED 0.44
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#CCNCCCN(C)C)cc1
InChIKey: XDKNQAWYSUZUDU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 567.51, ALogP 2.63, HBA 7, HBD 3, PSA 111.21, QED 0.17
Compound (SMILES): CCNC(=O)N1CCN(C2CCc3ccc(OC)cc32)CC1
InChIKey: SIGOPOHNYSSSMV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 303.41, ALogP 2.03, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): COc1ccc2c(c1)[C@H](N1CCN(C(=O)C(C)C)CC1)CC2
InChIKey: LGEAAKLZEDQCKA-QGZVFWFLSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 302.42, ALogP 2.48, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCNC(=O)N1CCN(c2cccc3ccc(OC)cc23)CC1
InChIKey: OPPSGVVVPMGBPQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 2.7, HBA 3, HBD 1, PSA 44.81, QED 0.95
Compound (SMILES): CCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: HHNFGHMUUCYEFJ-RPWUZVMVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 518.62, ALogP 2.84, HBA 5, HBD 6, PSA 154.13, QED 0.18
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IVAZNWJYRXPBIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.55, ALogP 3.1, HBA 5, HBD 1, PSA 61.34, QED 0.5
Compound (SMILES): C(\CCc1ccccc1)=C(/c1ccccc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: IKBLSVSVBDQYLJ-YQYKVWLJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 423.64, ALogP 7.44, HBA 1, HBD 0, PSA 3.24, QED 0.31
Compound (SMILES): NCCCCCc1c[nH]cn1
InChIKey: MZCJWLAXZRFUPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 153.23, ALogP 1.08, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): N=C(N)SCCCc1c[nH]cn1
InChIKey: QJUVWGBVEFRHCN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 184.27, ALogP 0.97, HBA 3, HBD 3, PSA 78.55, QED 0.37
Compound (SMILES): N=C(N)SCCc1c[nH]cn1
InChIKey: PEHSVUKQDJULKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 170.24, ALogP 0.58, HBA 3, HBD 3, PSA 78.55, QED 0.46
Compound (SMILES): CCNC(=O)N1CCN([C@H]2CCc3ccc(OC)cc32)CC1
InChIKey: SIGOPOHNYSSSMV-INIZCTEOSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.41, ALogP 2.03, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): O=C(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: GEFOLRNTTIQKBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 293.41, ALogP 3.82, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccc(O)cc23)CC1
InChIKey: PXLJHRMPQADPTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.57, ALogP 4.71, HBA 4, HBD 2, PSA 76.64, QED 0.45
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: ZAOJBQQNRCJZHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.57, ALogP 5.01, HBA 3, HBD 1, PSA 56.41, QED 0.47
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O
InChIKey: UJVDJAPJQWZRFR-DHIUTWEWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 1.84, HBA 4, HBD 6, PSA 144.9, QED 0.15
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(OCc2ccccc2)c1
InChIKey: FCBLTJFBERTVBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (3'processing)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 298.29, ALogP 2.49, HBA 4, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(OCc2ccc(C(=O)c3ccccc3)cc2)c1
InChIKey: OUABUUUEBFFLID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Integrase catalyzed strand transfer (ST) as measured in an in vitro assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 402.4, ALogP 3.72, HBA 5, HBD 1, PSA 97.74, QED 0.33
Compound (SMILES): [N-]=[N+]=Nc1cccc(C(=O)CC(=O)C(=O)O)c1
InChIKey: VEQMPLINYKNVHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Integrase catalyzed strand transfer (ST) as measured in an in vitro assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 233.18, ALogP 1.85, HBA 4, HBD 1, PSA 120.2, QED 0.21
Compound (SMILES): COc1c(C=O)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
InChIKey: JUWAUXATKRGHCK-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 427.45, ALogP 2.68, HBA 7, HBD 1, PSA 100.16, QED 0.71
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: CMEGANPVAXDBPL-INIZCTEOSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 415.51, ALogP 3.58, HBA 6, HBD 1, PSA 73.86, QED 0.75
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: ZSUPXNKHJARQNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 429.55, ALogP 4.62, HBA 3, HBD 1, PSA 56.41, QED 0.52
Compound (SMILES): CN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: XDSKCHPSIVKGHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 246.33, ALogP 3.19, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccccc2N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: UIVOCYXCNVVBDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 489.62, ALogP 5.44, HBA 3, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): C(\Cc1ccccc1)=C(/c1ccccc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: JUHKRXYCLXAVRI-COEJQBHMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 409.62, ALogP 7.05, HBA 1, HBD 0, PSA 3.24, QED 0.34
Compound (SMILES): CN1CCN(/C(=C/c2ccccc2)c2ccccc2)CC1
InChIKey: ZZXKSWHOOQXGFT-KNTRCKAVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 2865 nM (pChEMBL 5.539999961853027)
Descriptors: MW 278.4, ALogP 3.43, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(C)C
InChIKey: RIKBUPGGGKOGAG-KAYWLYCHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 544.7, ALogP 3.52, HBA 4, HBD 6, PSA 130.91, QED 0.15
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: VGGXXSMWIWPDKM-CLJLJLNGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 530.67, ALogP 3.26, HBA 4, HBD 6, PSA 144.9, QED 0.17
Compound (SMILES): CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC
InChIKey: LGZCTGHFNMARJF-JWQCQUIFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 516.65, ALogP 2.89, HBA 4, HBD 6, PSA 130.91, QED 0.17
Compound (SMILES): CCNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: XJLWNWRUORDXMW-RPWUZVMVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 517.63, ALogP 2.42, HBA 4, HBD 7, PSA 156.93, QED 0.16
Compound (SMILES): CC(C)(C)CCC#C[C@@H]1C[C@H]1c1c[nH]cn1
InChIKey: CVKJAXCQPFOAIN-VXGBXAGGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 216.33, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CC(=O)n1cc(C2=CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c2ccccc21
InChIKey: BAWIYSVYEJNRCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 485.61, ALogP 5.14, HBA 5, HBD 0, PSA 62.62, QED 0.39
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#CCO)cc1
InChIKey: ZEZNNQDUSMNIDE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 activity
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 483.34, ALogP 2.08, HBA 6, HBD 3, PSA 116.17, QED 0.33
Compound (SMILES): Fc1ccc2[nH]cc(CC3CCNCC3)c2c1
InChIKey: FFWFFOAMLOOINZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 232.3, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): N=C(N)c1ccc2oc(CCc3cc4cc(C(=N)N)ccc4o3)cc2c1
InChIKey: YMOFSDWBUFAIRB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 346.39, ALogP 3.53, HBA 4, HBD 4, PSA 126.02, QED 0.33
Compound (SMILES): CCOC(=O)C(Cc1ccc2cc(C(=N)N)ccc2c1)c1ccc(O[C@H]2CCNC2)cc1
InChIKey: VWENWTAMDZAVEI-UXMRNZNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation for the concentration needed for inhibiting thrombin by 50%
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 431.54, ALogP 3.75, HBA 5, HBD 3, PSA 97.43, QED 0.29
Compound (SMILES): CCOC(=O)C(Cc1cc2ccc(C(=N)N)cc2o1)c1ccc(O[C@H]2CCNC2)cc1
InChIKey: SOZKWYUMENWVJY-ZQRQZVKFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation for the concentration needed for inhibiting thrombin by 50%
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 421.5, ALogP 3.35, HBA 6, HBD 3, PSA 110.57, QED 0.29
Compound (SMILES): N=C(N)c1ccc2oc(CCc3ccc(O[C@H]4CCNC4)cc3)cc2c1
InChIKey: CVFDRPGKRTVOEX-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation for the concentration needed for inhibiting thrombin by 50%
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 3.24, HBA 4, HBD 3, PSA 84.27, QED 0.47
Compound (SMILES): CNCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: LNMKFTOPZCDAED-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 496.38, ALogP 2.3, HBA 6, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): COCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: FODLAGUBVKDEIZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 activity
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 497.37, ALogP 2.73, HBA 6, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): CN(CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: SLIUDVVBDVTWHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.62, ALogP 5.04, HBA 3, HBD 1, PSA 56.41, QED 0.4
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CC=C(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: DXRDZPVBTJXJJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 461.56, ALogP 4.84, HBA 3, HBD 1, PSA 56.41, QED 0.43
Compound (SMILES): c1ccc(CCCCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: LEEDDCKBKUWVBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 381.56, ALogP 6.61, HBA 1, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): c1ccc(CCCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: XYAJNJRPRCIANT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 308.47, ALogP 3.83, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N1CCN(CCCCc2ccccc2)CC1
InChIKey: LFLMNGVAUQWWNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 322.45, ALogP 3.47, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): COc1ccc(F)c(CN2CCN(C(C)=O)CC2)c1
InChIKey: AUZIZCDKMWMYQU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.32, ALogP 1.5, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccc2cccc(N3CCN(C(=O)C4CC4)CC3)c2c1
InChIKey: YFWYASTXUDRDCH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 310.4, ALogP 2.91, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): CCNC(=O)N1CCN(C2CCCc3ccc(OC)cc32)CC1
InChIKey: YCXXKLOJDLSRNB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 317.43, ALogP 2.42, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): CS(=O)(=O)N(CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1)c1cccc2ccccc12
InChIKey: FEIKDGZRYAUDTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 479.62, ALogP 5.18, HBA 3, HBD 1, PSA 56.41, QED 0.4
Compound (SMILES): O=c1n(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c2cccc3c2n1CCC3
InChIKey: SEWRNPYYJIOWLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 432.54, ALogP 4.32, HBA 4, HBD 1, PSA 45.96, QED 0.51
Compound (SMILES): CN1CCC(C(=O)c2ccccc2)CC1
InChIKey: RPLQRYXJBIJBFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 203.29, ALogP 2.21, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O=S1(=O)N(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c2cccc3c2N1CCC3
InChIKey: NZUSTSFFNOEAHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 468.6, ALogP 4.08, HBA 3, HBD 1, PSA 59.65, QED 0.61
Compound (SMILES): Fc1ccc(CC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: JZGMVBMAZLGESV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.42, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: AXNGJCOYCMDPQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 295.43, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1CCN(C(=O)c2ccccc2)CC1
InChIKey: QRYWRVHZEBEZDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 1.07, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#Cc2ccccc2)cc1
InChIKey: PTUSTBHDXAVNPJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 activity
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 529.41, ALogP 4.13, HBA 5, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): OCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: ZPGZAGRMHJDYMQ-HRNDJLQDSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 276.36, ALogP 3.29, HBA 1, HBD 1, PSA 24.11, QED 0.73
Compound (SMILES): CCCCOC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OBXHMCCMLDPPMU-WDBMUBOCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin in an enzyme inhibition assay.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 534.68, ALogP 3.84, HBA 6, HBD 3, PSA 139.57, QED 0.16
Compound (SMILES): CC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VZPNPRNADVIWPS-WLKYSPGFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin in an enzyme inhibition assay.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.6, ALogP 3.09, HBA 5, HBD 3, PSA 130.34, QED 0.36
Compound (SMILES): CC(C)OC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VVQOWNDKPWVGKX-PEAFHPNTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin in an enzyme inhibition assay.
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 520.66, ALogP 3.45, HBA 6, HBD 3, PSA 139.57, QED 0.24
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3cc(F)ccc23)CC1
InChIKey: DREONVGEOAPMOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 463.58, ALogP 4.92, HBA 3, HBD 1, PSA 56.41, QED 0.46
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3cccc(F)c23)CC1
InChIKey: JQNPXPMENUSCSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 463.58, ALogP 4.92, HBA 3, HBD 1, PSA 56.41, QED 0.46
Compound (SMILES): COc1ccc(F)c(CN2CCN(C(=O)C3CC3)CC2)c1
InChIKey: FFJZYRGMUMNTOY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 292.35, ALogP 1.89, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc2c(c1)C(N1CCN(C(=O)C3CC3)CC1)CCC2
InChIKey: JLZABXYKBSYAFM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 314.43, ALogP 2.63, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(-c3ccccc3)cc2C2CCN(C)CC2)cc1
InChIKey: WGPIMMRNIAYWBT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 activity
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 547.68, ALogP 4.51, HBA 6, HBD 2, PSA 99.18, QED 0.24
Compound (SMILES): C(=C(\c1ccccc1)N1CCN(CCCCc2ccccc2)CC1)\c1ccccc1
InChIKey: ZUBKODNLMCHGQP-ZZIIXHQDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 396.58, ALogP 5.83, HBA 2, HBD 0, PSA 6.48, QED 0.35
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: VDIAGIXWYFPSJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 341.47, ALogP 4.59, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): OC(c1ccccc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: DETLWHLIRIGSLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.48, ALogP 4.45, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 28699.9 nM (pChEMBL 4.539999961853027)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=CN[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCNCC1
InChIKey: RECAIIPHQYWZHM-CLJLJLNGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 1.155 nM (pChEMBL 8.9399995803833)
Descriptors: MW 500.6, ALogP 2.11, HBA 4, HBD 6, PSA 130.91, QED 0.15
Compound (SMILES): c1ccc(Nc2[nH]c3ccccc3c3ncnc2-3)cc1
InChIKey: XTRAEPSABZIGLW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 260.3, ALogP 3.81, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): C(=C(\c1ccccc1)C1CCN(CCCCc2ccccc2)CC1)\c1ccccc1
InChIKey: VLHWNWAZGMFWKE-RMLRFSFXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 395.59, ALogP 6.96, HBA 1, HBD 0, PSA 3.24, QED 0.29
Compound (SMILES): CN1CCC(/C(=C/c2ccccc2)c2ccccc2)CC1
InChIKey: RHODOQODYCFXMK-CAPFRKAQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 277.41, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)O[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ODDRHNDLVAVEJT-RQTGTWPESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin in an enzyme inhibition assay.
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.57, ALogP 2.56, HBA 7, HBD 3, PSA 148.8, QED 0.26
Compound (SMILES): COc1ccc2c(c1)C(N1CCN(C(C)=O)CC1)CC2
InChIKey: WOABBQLFTADQCP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 274.36, ALogP 1.85, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: WIIAEBHSDSIFOJ-ASTDGNLGSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Gallus gallus
UniProt: Q90YJ9
Assay: Compound was tested in vitro for inhibitory activity against chick choline acetyltransferase (ChAT)
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 274.39, ALogP 4.71, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: JQPDCKOQOOQUSC-OOZYFLPDSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of glutamate-induced depolarization in human EAAT2 expressed in HEK293 cells by FMP assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 215.25, ALogP 0.41, HBA 3, HBD 3, PSA 86.63, QED 0.63
Compound (SMILES): Cc1ccccc1-n1c(C)nc2ccccc2c1=O
InChIKey: JEYCTXHKTXCGPB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.3, ALogP 3, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1
InChIKey: UVQIBKXDOZWHFU-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 368.56, ALogP 7.01, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): N=C(N)c1cccc([C@@H]2CN(Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C[C@H]2C(N)=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IXKCFEAYDQIBTM-VSIGASKDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin in an enzyme inhibition assay.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.59, ALogP 1.99, HBA 5, HBD 4, PSA 156.36, QED 0.3
Compound (SMILES): COc1ccc2c(c1)[C@@H](N1CCN(C(=O)C(C)C)CC1)CC2
InChIKey: LGEAAKLZEDQCKA-KRWDZBQOSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.42, ALogP 2.48, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc2c(c1)[C@@H](N1CCN(C(=O)C3CC3)CC1)CC2
InChIKey: IEOWUIZMEVKLQP-KRWDZBQOSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.4, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCNC(=O)N1CCN([C@@H]2CCc3ccc(OC)cc32)CC1
InChIKey: SIGOPOHNYSSSMV-MRXNPFEDSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 303.41, ALogP 2.03, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): CCCC(=O)N1CCN(C2CCc3ccc(OC)cc32)CC1
InChIKey: CQEFEELCRZPXCD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 302.42, ALogP 2.63, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc2c(c1)[C@H](N1CCN(C(=O)C3CC3)CC1)CC2
InChIKey: IEOWUIZMEVKLQP-QGZVFWFLSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 300.4, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1cc2c(c(OC)c1O)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: OMQLBXIHBJAOIO-HNNXBMFYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibitory concentration against tubulin assembly
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.48, ALogP 3.28, HBA 6, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](OC2OC(C(=O)O)=CC(O)C2O)C=C[C@H]3[C@H]1C5
InChIKey: KVOGNGMWSRNULU-XXWPFZIQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 443.45, ALogP 0.27, HBA 8, HBD 4, PSA 128.92, QED 0.49
Compound (SMILES): CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)c1ccccc1)C(=O)O.[Na+]
InChIKey: CUEZVGSSYRNSJX-UHFFFAOYSA-M
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5EGZ1
Assay: Binding affinity towards Angiotensin I converting enzyme of rat brain IgG immobilized enzyme.
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 447.47, ALogP 2.81, HBA 4, HBD 5, PSA 127.76, QED 0.25
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: PGWXQODWFRFUNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of integrase catalyzed strand transfer (ST) as measured in an in vitro assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 296.28, ALogP 2.14, HBA 4, HBD 1, PSA 88.51, QED 0.5
Compound (SMILES): COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: PKYOHQGXPPVIGD-HNNXBMFYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.48, ALogP 3.28, HBA 6, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Cc2ccccc2)c1
InChIKey: HKIPZTAZTLJESD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 282.3, ALogP 2.5, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): CC(=O)NCP(=O)([O-])NC(Cc1ccccc1)NC(CC(C)C)C(=O)O.[Na+]
InChIKey: UPHORFHKLKHMBR-UHFFFAOYSA-M
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5EGZ1
Assay: Binding affinity towards Angiotensin I converting enzyme of rat brain IgG immobilized enzyme.
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 385.4, ALogP 1.51, HBA 4, HBD 5, PSA 127.76, QED 0.29
Compound (SMILES): CCOC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)c(C)c1.[Br-]
InChIKey: XWGLKZAOKBIMIF-CALJPSDSSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.42, ALogP 4.17, HBA 2, HBD 0, PSA 30.18, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCN[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: FACJCZHMOYUSSW-ZDUSSCGKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Compound was evaluated for its ability to displace [125I]HEAT binding from rat Alpha-1B adrenergic receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.47, ALogP 0.92, HBA 8, HBD 3, PSA 114.63, QED 0.71
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(CCc3cc4cc(C(=N)N)ccc4o3)cc2)C1
InChIKey: YOUALJDPRVQZRM-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation for the concentration needed for inhibiting thrombin by 50%
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.49, ALogP 3.95, HBA 4, HBD 3, PSA 99.33, QED 0.44
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc3c(c2)OCO3)c1Br
InChIKey: JNCMNPQOJWALQJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 486.33, ALogP 3.59, HBA 8, HBD 2, PSA 119.76, QED 0.57
Compound (SMILES): CC(Cc1ccc(Br)cc1)NCCCc1ccccc1
InChIKey: TWSHNGSMVLDKOH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 332.29, ALogP 4.6, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2)CC1
InChIKey: PZJWSJORJOUILO-XVNBXDOJSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(30-60)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.97, ALogP 3.97, HBA 5, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1
InChIKey: AGRCGQSFFMCBRE-ZEQRLZLVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: CGWOIDCAGBKOQL-FQEVSTJZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Compound was evaluated for its ability to displace [125I]HEAT binding from rat Alpha-1B adrenergic receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 522.61, ALogP 2.97, HBA 9, HBD 2, PSA 132.14, QED 0.5
Compound (SMILES): N=C(N)c1ccc2oc(C(Cc3ccc(O[C@H]4CCNC4)cc3)C(=O)O)cc2c1
InChIKey: MPFABBYVBCPCKC-ZENAZSQFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation for the concentration needed for inhibiting thrombin by 50%
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.44, ALogP 2.87, HBA 5, HBD 4, PSA 121.57, QED 0.36
Compound (SMILES): CCOC(=O)C(Cc1ccc(O[C@H]2CCNC2)cc1)c1cc2cc(C(=N)N)ccc2o1
InChIKey: SUGLHOFWNHYTPY-XJDOXCRVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation for the concentration needed for inhibiting thrombin by 50%
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.5, ALogP 3.35, HBA 6, HBD 3, PSA 110.57, QED 0.29
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)c1ccccc1
InChIKey: GTBJTISRJIZWKE-HIFRSBDPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against Matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.4, ALogP 1.15, HBA 4, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: SOYUHVYESKJSEU-ZEWNOJEFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.58, ALogP 2.58, HBA 5, HBD 5, PSA 115.73, QED 0.33
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: YMGUVTBVYOGUFZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 230.27, ALogP 1.24, HBA 5, HBD 2, PSA 87.05, QED 0.83
Compound (SMILES): Nc1ncc(Cc2ccc(Br)cc2)c(N)n1
InChIKey: MBKGSXXZDBDJQC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 279.14, ALogP 1.99, HBA 4, HBD 2, PSA 77.82, QED 0.88