lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O
InChIKey: PCXMWFJVQUFTBA-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards Retinoic acid receptor beta
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 320.39, ALogP 5.21, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): Cc1nc(O)c2c(ccc3ccccc32)n1
InChIKey: HVULCQPSGYYROI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Activity against human thymidylate synthase (TS)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 210.24, ALogP 2.8, HBA 3, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): c1cnc2nc3c(c(NCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3
InChIKey: OYFQRIHSVKLETO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 480.66, ALogP 6.42, HBA 6, HBD 2, PSA 75.62, QED 0.27
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(CC4NCCc5cc(O)c(O)cc54)cc3)c2)cc1
InChIKey: JCVVZLKASDJTCK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against human beta-1 adrenergic receptor (AR)
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(OCC4NCCc5cc(O)c(O)cc54)cc3)c2)cc1
InChIKey: XGBKDGIMRVZUCW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 644.79, ALogP 6.53, HBA 7, HBD 6, PSA 149.02, QED 0.07
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N(C)C
InChIKey: BUTLRPLOHRQFSC-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin (pH 7.4)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 598.79, ALogP 2.54, HBA 6, HBD 6, PSA 159.68, QED 0.18
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCNCC1
InChIKey: SFHASZWKUUAYBP-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin (pH 7.4)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 639.84, ALogP 1.89, HBA 7, HBD 7, PSA 171.71, QED 0.16
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1C21CCNC1
InChIKey: LKSUTFUZSGZMOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 235.33, ALogP 2.87, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C(OCOCCN1CCOCC1)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: HEMOQKNIQDRANN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 416.35, ALogP 4.04, HBA 5, HBD 0, PSA 48, QED 0.38
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
InChIKey: CFJMRBQWBDQYMK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 333.47, ALogP 3.4, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): Clc1ccc2c(NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IXRJZUFMXJZPOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 547.57, ALogP 8.93, HBA 4, HBD 2, PSA 49.84, QED 0.21
Compound (SMILES): c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3
InChIKey: OTTDOZLQGARJRG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 450.63, ALogP 6.84, HBA 4, HBD 2, PSA 49.84, QED 0.27
Compound (SMILES): Clc1ccc2c(NCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: VPKBEAWMABSKGC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 575.63, ALogP 9.71, HBA 4, HBD 2, PSA 49.84, QED 0.17
Compound (SMILES): c1ccc(OC[C@@H]2CCN2)cc1
InChIKey: HQEFJGXPIXHFQT-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 163.22, ALogP 1.43, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccccc1)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: GKLAUAGSCYZMQP-BFHYXJOUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibitory activity against tumor necrosis factor alpha (TNF-alpha) production in LPS-stimulated human PBMCs
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 365.43, ALogP 0.16, HBA 5, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): CN1CCC=C(c2nsnc2Cl)C1
InChIKey: GHSRKHUQMJRXQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 215.71, ALogP 1.91, HBA 4, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): CCCCCCNc1nsnc1C1=CCCN(C)C1
InChIKey: QLVGAKONSDZSLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 280.44, ALogP 3.25, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC3NCCc4cc(O)c(O)cc43)cc2)cc1
InChIKey: YSNYDDHHZGWFBH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Percent adenylyl cyclase activation at 10000 nM of compound concentration
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 552.7, ALogP 5.03, HBA 6, HBD 6, PSA 139.79, QED 0.15
Compound (SMILES): CCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: ABAUZZHICDLXNZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 239.34, ALogP 2.05, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIKey: JCQKMELKMGOGMR-GFCCVEGCSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 292.34, ALogP 3.23, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): Cc1ccccc1-c1ccc2c(C)cc(Nc3ccc(C(=N)N)cc3)nc2c1
InChIKey: BOCKSIHTPVVLBQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 366.47, ALogP 5.55, HBA 3, HBD 3, PSA 74.79, QED 0.33
Compound (SMILES): Nc1nc(O)c2c(ccc3cc(Br)c([N+](=O)[O-])cc32)n1
InChIKey: NRIRWLRWSGDYBN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.12, ALogP 2.74, HBA 6, HBD 2, PSA 115.17, QED 0.4
Compound (SMILES): Cc1ccc(CC(CN/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BYFLNNAMRBCAOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 519.73, ALogP 4.5, HBA 5, HBD 3, PSA 96.86, QED 0.19
Compound (SMILES): CCCCOc1nonc1C1=CCCN(C)C1
InChIKey: XNFKAONAVGFTDA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 237.3, ALogP 1.97, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): Fc1ccc2c(NCCCCCCNc3c4c(nc5cc(F)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RNCHLHHWJBXPLK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 514.66, ALogP 7.9, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IYNUCVAQGDCTFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 478.68, ALogP 7.63, HBA 4, HBD 2, PSA 49.84, QED 0.24
Compound (SMILES): COc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: MUMIJHZAYSFFQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 211.29, ALogP 1.27, HBA 5, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: GPXZULCLMCINFE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 253.37, ALogP 2.44, HBA 5, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): Clc1ccc2c(NCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: UAGMFLGLVVWYFR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 561.6, ALogP 9.32, HBA 4, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): CCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: AIWJEMHKMBQJRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 225.32, ALogP 1.66, HBA 5, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): Cc1nc(O)c2c(n1)CCc1ccc(I)cc1-2
InChIKey: SJOMEDACMXHFNB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Tested against thymidylate synthase (TS) in E. coli
Measurement: IC50 = 19750 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.15, ALogP 2.86, HBA 3, HBD 1, PSA 46.01, QED 0.75
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: IOLRUMINDIUCLJ-RRFJBIMHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to recombinant MMP13
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 395.46, ALogP 0.17, HBA 6, HBD 5, PSA 136.99, QED 0.31
Compound (SMILES): CCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: YHSTVGGWUUGEEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 267.4, ALogP 2.83, HBA 5, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): O=C(CCC1CCN(Cc2cccc(F)c2)CC1)c1ccc2c(c1)CCN2
InChIKey: HJLYQXGLGFBWQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.48, ALogP 4.67, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCN2
InChIKey: RTDPVOSMBHIAJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.49, ALogP 4.53, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Cc1nc(O)c2c(n1)CCc1ccc(Cl)cc1-2
InChIKey: HYYWEADLXVTLIU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Tested against thymidylate synthase (TS) in E. coli
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 246.7, ALogP 2.91, HBA 3, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): Cc1nc(O)c2c(n1)CCc1ccc(F)cc1-2
InChIKey: UVGQQPTVMPIEFR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 230.24, ALogP 2.4, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccccc1
InChIKey: AIJIQCBYMBZLJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 358.46, ALogP 2.99, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(Br)c(N)c32)n1
InChIKey: XEOQLLOHKNZVQZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 305.13, ALogP 2.42, HBA 5, HBD 3, PSA 98.05, QED 0.44
Compound (SMILES): c1ccc(C2CCNC2)cc1
InChIKey: PRRFFTYUBPGHLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 147.22, ALogP 1.76, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: GSDSWSVVBLHKDQ-SNVBAGLBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H](CCCN=C(N)N)C(=O)NCC1=CC(CC(=O)O)C(=O)N(c2ccccc2)CC1
InChIKey: NCXZETWOZDSFLY-GITCGBDTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.64, ALogP 1.75, HBA 5, HBD 4, PSA 171.42, QED 0.14
Compound (SMILES): O=C(NO)[C@H]1C[C@H](c2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1
InChIKey: TUIHSDQRXNNCLL-HUUCEWRRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 330.32, ALogP 2.1, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): CC1=CCN=C(N)C1
InChIKey: ZOKOWWYVKANQNJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase expressed in Sf-21 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 110.16, ALogP 0.69, HBA 2, HBD 1, PSA 38.38, QED 0.46
Compound (SMILES): O=C1N[C@@H](C(=O)O)C[C@H]1c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: CMYVGFHFZHAJLK-LSDHHAIUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.3, ALogP 2.67, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): CCCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: LIFDPEORUVTOCP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]flumazenil binding to recombinant GABA-A receptor alpha-5 subunit in spinal cord
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 341.84, ALogP 4.41, HBA 3, HBD 0, PSA 37.61, QED 0.69
Compound (SMILES): CNCC1c2ccccc2Cc2ccccc21
InChIKey: ZZEQOXMRTJPRMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 223.32, ALogP 2.94, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): C[C@H](NC(=O)[C@](Cc1c[nH]c2ccccc12)(CN(C)C)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIKey: WZOWWAMXPMFHTB-ICACTRECSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of specific binding at tachykinin receptor 1
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 538.65, ALogP 5.56, HBA 5, HBD 3, PSA 99.6, QED 0.22
Compound (SMILES): CCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: XERBBZHWEILRQK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 255.41, ALogP 2.76, HBA 5, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): Fc1ccc2c(NCCCCCCCCNc3c4c(nc5cc(F)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: LGPLUMZTSHOAFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 542.72, ALogP 8.68, HBA 4, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): CCCCCC[S+]([O-])c1nsnc1C1=CCCN(C)C1
InChIKey: PMHYNEYTAFMLLW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 313.49, ALogP 2.94, HBA 5, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): Cc1nc(O)c2c(n1)CCc1ccc(Br)cc1-2
InChIKey: ANTGTJFDKIMDSI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 291.15, ALogP 3.02, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): Cc1nc(O)c2c(n1)CCc1ccccc1-2
InChIKey: GMTQTFKXSONTDW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of purified human thymidylate synthase isolated from an Escherichia coli harboring thy A gene cloned from SV40 transformed human fibroblast cells
Measurement: Ki = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 212.25, ALogP 2.26, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): Nc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: QSPYOGFEAAOVOA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 228.25, ALogP 1.11, HBA 5, HBD 3, PSA 98.05, QED 0.59
Compound (SMILES): Nc1nc(O)c2c(ccc3cccc([N+](=O)[O-])c32)n1
InChIKey: KQTGGFXRDJELJZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 256.22, ALogP 1.98, HBA 6, HBD 2, PSA 115.17, QED 0.39
Compound (SMILES): Nc1nc(O)c2c(ccc3c(Br)c(N)c(Br)cc32)n1
InChIKey: BZNNWQUXERUGID-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.03, ALogP 3.18, HBA 5, HBD 3, PSA 98.05, QED 0.41
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1CSc1ccncc1
InChIKey: XMNSSOYJBCPOAX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was evaluated for the inhibition at a given concentration against recombinant human Thymidylate synthase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 287.35, ALogP 2.24, HBA 6, HBD 3, PSA 100.71, QED 0.64
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: DSIACOJIIGFHHZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was evaluated for the inhibition at a given concentration against recombinant human Thymidylate synthase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 445.46, ALogP 1.75, HBA 8, HBD 6, PSA 191.52, QED 0.3
Compound (SMILES): COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC
InChIKey: KXMCSAUVAHKCOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory potency was evaluated against recombinant human AChE
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 415.49, ALogP 5.11, HBA 5, HBD 0, PSA 51.91, QED 0.39
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1.[Cl-]
InChIKey: CXFZFEJJLNLOTA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: M1 agonist activity estimated by rat superior cervical ganglion depolarization
Measurement: EC50 >= 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): CN1CCC=C(c2cnsn2)C1
InChIKey: UCJUMFDXIJNLOK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 181.26, ALogP 1.26, HBA 4, HBD 0, PSA 29.02, QED 0.65
Compound (SMILES): CCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: MJZGKZOHTZVYON-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 241.38, ALogP 2.37, HBA 5, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): CSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: MZTZYTHJPGAZCB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 227.36, ALogP 1.98, HBA 5, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): Cc1ccc(CC(COC(=O)C(C)(C)C)CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2Cl)cc1C
InChIKey: NDFWAJBPUCFIPY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 570.18, ALogP 5.25, HBA 6, HBD 3, PSA 108.3, QED 0.12
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
InChIKey: QHEVFWPDRLPVRA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist effect on 45 [Ca2+] influx in vanilloid receptor expressing CHO cells relative to maximal capsaicin (300 nM) response
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 518.68, ALogP 3.79, HBA 6, HBD 2, PSA 110.8, QED 0.44
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2F)CC1)c1ccc2c(c1)CCN2
InChIKey: YKTICKJUTVSZBR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 366.48, ALogP 4.67, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Nc1nc(O)c2c(ccc3cc(F)cc(N)c32)n1
InChIKey: FQQKRLRXROHLBW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 244.23, ALogP 1.79, HBA 5, HBD 3, PSA 98.05, QED 0.41
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCC3)cc2)c1
InChIKey: FVUGJLVJKZGEJT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 1.83, HBA 4, HBD 3, PSA 108.51, QED 0.54
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)c2ccccc2)c1
InChIKey: AXILADQNESPWAT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.5, ALogP 3.71, HBA 5, HBD 3, PSA 100.67, QED 0.38
Compound (SMILES): CCCCCCS(=O)(=O)c1nsnc1C1=CCCN(C)C1
InChIKey: BFUKGYHLEZMWPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 329.49, ALogP 2.61, HBA 6, HBD 0, PSA 63.16, QED 0.72
Compound (SMILES): CN1CC[C@H]1COc1ccccc1
InChIKey: GGJKIYBEALDEDA-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 177.25, ALogP 1.77, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CC1(C)C=CC(N)=NC1
InChIKey: BZXKHOGSDJTXCL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase expressed in Sf-21 cells
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 124.19, ALogP 0.94, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2Cl)CC1)c1ccc2c(c1)CCN2
InChIKey: DXOHWPHMWZTKSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.94, ALogP 5.18, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(CCC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCN2
InChIKey: NLEPKGFELHYOOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.94, ALogP 5.18, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CN1CCCc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc21
InChIKey: BWZUHISSAMBGLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 376.54, ALogP 4.94, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CC1=CC(N)=NCC1(C)C
InChIKey: BVWOQWKQOXPDAZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase expressed in Sf-21 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 138.21, ALogP 1.33, HBA 2, HBD 1, PSA 38.38, QED 0.54
Compound (SMILES): COc1cccc(OC[C@@H]2CCCN2C)c1
InChIKey: UXWRSTLOGBZMGL-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubation with [3H]-epibatine by liquid scintillation counting analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 221.3, ALogP 2.17, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): O=C(CCC1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)CCN2
InChIKey: AGJAKWSYLMETMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 382.94, ALogP 5.18, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(CCC1CCN(Cc2ccc(F)cc2)CC1)c1ccc2c(c1)CCN2
InChIKey: IXXWKQBJYPNXDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.48, ALogP 4.67, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Nc1nc(O)c2ncn(/C=C3\CC3CO)c2n1
InChIKey: BGLCIGGDZYNYIQ-GORDUTHDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by triplicate assay at high (~1 pfu/cell) multiplicity of injection (moi)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.23, ALogP -0.03, HBA 7, HBD 3, PSA 110.08, QED 0.67
Compound (SMILES): COc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: VDGFOKQGRCFEOV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 243.27, ALogP 1.54, HBA 5, HBD 2, PSA 81.26, QED 0.79
Compound (SMILES): CCCC1CC(C)=CC(N)=N1
InChIKey: BFRRSPPCKUKUNO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase expressed in Sf-21 cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 152.24, ALogP 1.86, HBA 2, HBD 1, PSA 38.38, QED 0.64
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(Cl)cc1-2
InChIKey: DVFIXPXJOITPGB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 247.69, ALogP 2.18, HBA 4, HBD 2, PSA 72.03, QED 0.75
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c2ccccc2)c1
InChIKey: RHLICEBRCHVWTC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.46, ALogP 4.93, HBA 5, HBD 3, PSA 106.02, QED 0.26
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2
InChIKey: PMBLXLOXUGVTGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 376.54, ALogP 5.31, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: PBWCWICQJUAIEY-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.3, ALogP 2.4, HBA 5, HBD 3, PSA 117.13, QED 0.29
Compound (SMILES): Cc1ccc(CC(CNC(=S)OCc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIKey: IVUUGALIHOWUOP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 538.71, ALogP 4.65, HBA 6, HBD 2, PSA 93.73, QED 0.34
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1ccccc1)CC2
InChIKey: NAMSGSSCIKIOGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.62, ALogP 6.12, HBA 3, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCC2
InChIKey: RJFOSTXNSIGOHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 348.49, ALogP 4.53, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C(CCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccc2c(c1)CCN2
InChIKey: ZZSQSKJDPPTMNT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.49, ALogP 4.44, HBA 5, HBD 1, PSA 75.48, QED 0.43
Compound (SMILES): Nc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: ARIQVZAPFSKYSS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 226.24, ALogP 1.65, HBA 5, HBD 3, PSA 98.05, QED 0.4
Compound (SMILES): Nc1nc(O)c2c(ccc3cc(N)c(Br)cc32)n1
InChIKey: GTZWEQSBSGTYQY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.13, ALogP 2.42, HBA 5, HBD 3, PSA 98.05, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(CCN(C)C)c3cc(OC)ccc32)cc1
InChIKey: OJPTTYMYFMZMRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.49, ALogP 3, HBA 6, HBD 0, PSA 60.77, QED 0.62
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccc(OC)cc2)CCCC1
InChIKey: OLNQUFRKNPGGGS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 363.5, ALogP 3.41, HBA 5, HBD 0, PSA 48, QED 0.45
Compound (SMILES): COc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: GKUPFLWKPATNMY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 241.25, ALogP 2.08, HBA 5, HBD 2, PSA 81.26, QED 0.64
Compound (SMILES): CC1Cc2nc(N)nc(O)c2-c2ccccc21
InChIKey: HJJJDQRODGIFQB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 227.27, ALogP 2.09, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): CCN(CC)CCOCCN(C)CC1(c2ccccc2)CCCC1
InChIKey: HJIDDNWODZXEAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 332.53, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): Clc1cccc(Nc2ncnc3[nH]c(-c4ccccc4)c(-c4ccccc4)c23)c1
InChIKey: UYXXIXVMSUKWBN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase c-Src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.88, ALogP 6.69, HBA 3, HBD 2, PSA 53.6, QED 0.36
Compound (SMILES): COc1cc(CO/C(S)=N/CC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
InChIKey: GYFYRBBIFYDJHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist effect on 45 [Ca2+] influx in vanilloid receptor expressing CHO cells relative to maximal capsaicin (300 nM) response, weak effect at 30 nM
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 550.74, ALogP 4.93, HBA 7, HBD 2, PSA 103.29, QED 0.18
Compound (SMILES): Cc1ccc(CC(CNC(=S)OCc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BGGGXHNSURQXCK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 520.72, ALogP 4.51, HBA 6, HBD 2, PSA 93.73, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIKey: OFEZSBMBBKLLBJ-BAJZRUMYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50  46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): Cc1cccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN4)CC2)c1
InChIKey: HANOAHGFQIRMPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.52, ALogP 4.84, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccc2ccccc2c1
InChIKey: KEOOUNJHBCNYGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 408.52, ALogP 4.14, HBA 5, HBD 0, PSA 51.54, QED 0.48
Compound (SMILES): Cc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: RSVSQKYNNIYRIO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 225.25, ALogP 2.38, HBA 4, HBD 2, PSA 72.03, QED 0.58
Compound (SMILES): Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3O)c2n1
InChIKey: VDOWHLFGBWKXJC-DXTOWSMRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.24, ALogP -1.3, HBA 9, HBD 4, PSA 139.54, QED 0.53
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O)c(=O)[nH]1
InChIKey: OROIAVZITJBGSM-OBXARNEKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.25, ALogP -1.66, HBA 8, HBD 4, PSA 139.28, QED 0.51
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(Cl)c3)c2c1-c1ccccc1
InChIKey: RFZCRPOSLBJMCF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase c-Src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.81, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: FPUGCISOLXNPPC-IOSLPCCCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.27, ALogP -1.33, HBA 9, HBD 3, PSA 128.54, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O
InChIKey: QCDAWXDDXYQEJJ-QYYRPYCUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 269.24, ALogP -1, HBA 8, HBD 3, PSA 119.31, QED 0.64
Compound (SMILES): Cc1nc(O)c2c(ccc3ccc(F)cc32)n1
InChIKey: ZFFOSNYXUVPUEA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Tested against thymidylate synthase (TS) in E. coli
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 228.23, ALogP 2.94, HBA 3, HBD 1, PSA 46.01, QED 0.6
Compound (SMILES): CC1=CC(N)=N[C@@H]2CCCC[C@H]12
InChIKey: VPZRXMOMNFFKQE-RKDXNWHRSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase expressed in Sf-21 cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 164.25, ALogP 1.86, HBA 2, HBD 1, PSA 38.38, QED 0.58
Compound (SMILES): C=CCC1CC(C)=CC(N)=N1
InChIKey: RFJKCAIXDAGEDH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase expressed in Sf-21 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 150.22, ALogP 1.64, HBA 2, HBD 1, PSA 38.38, QED 0.6
Compound (SMILES): Nc1nc(O)c2c(ccc3c(N)cccc32)n1
InChIKey: AARQCGICUZZJNV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 226.24, ALogP 1.65, HBA 5, HBD 3, PSA 98.05, QED 0.4
Compound (SMILES): Cc1c(Nc2ncc[nH]2)ccc2nccnc12
InChIKey: AEWIKTWIKIWVNJ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 225.26, ALogP 2.4, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): c1c[nH]c(Nc2ccc3[nH]cnc3c2)n1
InChIKey: NFSIDEIKDWWMOX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 199.22, ALogP 2.03, HBA 3, HBD 3, PSA 69.39, QED 0.59
Compound (SMILES): COc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIKey: DJOJDHGQRNZXQQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2ccccc21
InChIKey: ZLHVIYHWWQYJID-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Cc1ccc(CC(COC(=O)Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: NFNKGHDILRCHMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells
Measurement: IC50 = 3602 nM (pChEMBL 5.440000057220459)
Descriptors: MW 489.63, ALogP 4.21, HBA 6, HBD 1, PSA 98.77, QED 0.5
Compound (SMILES): COc1cc(CC2NCCc3nc(N)sc32)cc(OC)c1OC
InChIKey: WCLVWYZGFNFOGA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding Affinity against human beta-2 adrenergic receptor expressed in Chinese hamster ovary(CHO) cells was measured by using [125I]ICYP radioligand
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 335.43, ALogP 2.18, HBA 7, HBD 2, PSA 78.63, QED 0.87
Compound (SMILES): CC1=CC(N)=N[C@@H]2CCC[C@H]12
InChIKey: ACMNCCHOSFLUPZ-HTQZYQBOSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase expressed in Sf-21 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 150.22, ALogP 1.47, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CCCCn1c(=O)c2c(ncn2[C@H]2[C@H](O)[C@H](O)[C@]3(C(=O)NC)C[C@H]23)n(CCCC)c1=O
InChIKey: OIYNVBFLIZPDSF-NFDGHXQKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 433.51, ALogP -0.01, HBA 9, HBD 3, PSA 131.38, QED 0.54
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(F)cc1-2
InChIKey: USQWUPHCPKAJLS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 231.23, ALogP 1.67, HBA 4, HBD 2, PSA 72.03, QED 0.72