lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCC[n+]1ccc(-c2cc[n+](CCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIKey: OECDQLSNFCRYDF-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 560.65, ALogP 4.08, HBA 4, HBD 0, PSA 82.52, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5c(cc43)nc(N)n5C)cc2)cc1
InChIKey: HDVHULPVSPSYAG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli Thymidylate synthase (TS)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 462.58, ALogP 3.95, HBA 7, HBD 1, PSA 90.45, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc2c3ccccc3nc-2c[nH]1
InChIKey: MBQIJKSJKHLOFQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.35, ALogP 3.85, HBA 2, HBD 2, PSA 57.78, QED 0.6
Compound (SMILES): COC(=O)/C=C/CCC1C(c2ccccc2)CC2CCC1N2C
InChIKey: KKDYFWAMQQRXLV-YRNVUSSQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.44, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](O)C1
InChIKey: RLRUUKVEWCZURX-AEJSXWLSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 212.29, ALogP 0.1, HBA 3, HBD 2, PSA 66.56, QED 0.68
Compound (SMILES): N[C@H](CC1CCCCC1)[C@H](O)C(=O)NOc1ccccc1
InChIKey: OMRFBJDGBFKVRY-CABCVRRESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 292.38, ALogP 1.76, HBA 4, HBD 3, PSA 84.58, QED 0.7
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2[C@H]1CN[C@@H](CO)C1
InChIKey: CBMZHRLWBJZWAP-CHWSQXEVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 309.37, ALogP 1.58, HBA 6, HBD 3, PSA 88.99, QED 0.68
Compound (SMILES): CC(c1ccccc1Br)c1cc(-c2ccc(N3CCOCC3)nc2)nc2ncnc(N)c12
InChIKey: HHWKPCVJLZMIDJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 491.39, ALogP 4.42, HBA 7, HBD 1, PSA 90.05, QED 0.45
Compound (SMILES): CCOP(=O)(Cc1cc(/N=C/c2cc(O)ccc2O)ccc1O)OCC
InChIKey: JEFOBQNISJYHFT-YBFXNURJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 379.35, ALogP 4.32, HBA 7, HBD 3, PSA 108.58, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)C[C@@H]1CO
InChIKey: XTBKOSKTJJXBTP-HUUCEWRRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.49, ALogP 2.93, HBA 8, HBD 3, PSA 126.73, QED 0.59
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C\c1ccc(O)cc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NYIVVJVUFWFIAR-FFHGGSCYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin type B receptor
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 838.96, ALogP 4.01, HBA 9, HBD 7, PSA 250.32, QED 0.04
Compound (SMILES): CC(C)(C)ONC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: ZFSPTZPQHFFVNF-VXLYETTFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER 22 (EGF-receptor expressing) cells
Measurement: IC50 >> 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 344.37, ALogP 3.01, HBA 6, HBD 4, PSA 111.38, QED 0.39
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)CCCC3Sc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: MMVXYUMFIOTUHZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli Thymidylate synthase (TS)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 435.57, ALogP 5.15, HBA 5, HBD 2, PSA 88.84, QED 0.46
Compound (SMILES): CCCC[C@H](N[C@@H](C#N)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CNLSXJCDLVTJMM-LJADHVKFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat pancreas membrane Cholecystokinin type A receptor
Measurement: IC50 = 3846 nM (pChEMBL 5.420000076293945)
Descriptors: MW 723.83, ALogP 3.22, HBA 8, HBD 7, PSA 228.53, QED 0.07
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](C#N)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FBZCAKIEGLXVBD-VFFRCKCKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat pancreas membrane Cholecystokinin type A receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 689.81, ALogP 2.82, HBA 8, HBD 7, PSA 228.53, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@H](C#N)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FBZCAKIEGLXVBD-IIZANFQQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat pancreas membrane Cholecystokinin type A receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 689.81, ALogP 2.82, HBA 8, HBD 7, PSA 228.53, QED 0.1
Compound (SMILES): Nc1ccc([C@@H]2CS[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1
InChIKey: YSHJYGXIMNJKEG-XNCJUZBTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was tested for inhibitory activity against Recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 454.18, ALogP 0.8, HBA 11, HBD 6, PSA 228.19, QED 0.31
Compound (SMILES): O=C(Nc1cc2c3ccccc3nc-2c[nH]1)c1ccccc1
InChIKey: WXNGIILRHCRBAS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.32, ALogP 3.92, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3csc(SC)n3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: MUCFSURAOMWHPO-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 571.76, ALogP 7.07, HBA 8, HBD 1, PSA 87.11, QED 0.16
Compound (SMILES): CCCSC[C@@H](N)C(O)C(=O)N[C@@H](C)C(=O)OCC
InChIKey: RAVLHDSYABMMEL-QIIDTADFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.4, ALogP -0.11, HBA 6, HBD 3, PSA 101.65, QED 0.4
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3ccno3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: XBZIKKCTDXBIEW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 509.6, ALogP 5.88, HBA 7, HBD 1, PSA 100.25, QED 0.29
Compound (SMILES): N[C@H](CC1CCCCC1)[C@H](O)C(=O)NNC(=O)c1cc(Cl)ccc1Cl
InChIKey: QYKRRNAFRJKIPQ-CABCVRRESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 388.3, ALogP 2.41, HBA 4, HBD 4, PSA 104.45, QED 0.58
Compound (SMILES): Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)cc1
InChIKey: IQMLIGOOOFEBAH-CVEARBPZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 305.42, ALogP 2.1, HBA 4, HBD 4, PSA 87.38, QED 0.61
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](OC(=O)Nc2ccc(I)cc2)C1
InChIKey: KDGSVHGIVBVYFE-WQVCFCJDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.31, ALogP 2.96, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CC[C@@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: SCJLBSUVLVWJKA-CPUCHLNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.56, ALogP 0.49, HBA 6, HBD 2, PSA 126.64, QED 0.68
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(Cc3ccccc3Br)c12
InChIKey: KYMQTVHICOVNGN-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 477.37, ALogP 3.86, HBA 7, HBD 1, PSA 90.05, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H](n2cc(-c3ccccc3)c3c(N)ncnc32)C[C@@H]1CO
InChIKey: LIDZEPDSSZLIPH-HZPDHXFCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.49, ALogP 3.22, HBA 7, HBD 2, PSA 106.5, QED 0.69
Compound (SMILES): C=CC(C)(C)c1cc(-c2ccc(N3CCOCC3)nc2)nc2ncnc(N)c12
InChIKey: HIQJSYOKDQNCJK-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 376.46, ALogP 2.97, HBA 7, HBD 1, PSA 90.05, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CNN[C@@H](CCCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1c[nH]c2ccccc12
InChIKey: DVAODOWSNQODPM-FNGLHLRJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin type B receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 840.98, ALogP 2.94, HBA 10, HBD 10, PSA 266.1, QED 0.03
Compound (SMILES): N#C[C@H](N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: ZWYLMMDJESRZSO-DZUOILHNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat pancreas membrane Cholecystokinin type A receptor
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 610.67, ALogP 2.54, HBA 7, HBD 6, PSA 199.43, QED 0.12
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(F)cc1
InChIKey: LWSVUFOPFMPAIG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 4914 nM (pChEMBL 5.309999942779541)
Descriptors: MW 231.23, ALogP 2.86, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCC[n+]1ccc(CCCc2cc[n+](CCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIKey: UNZDNRJFSXDVCP-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 602.74, ALogP 4.59, HBA 4, HBD 0, PSA 82.52, QED 0.12
Compound (SMILES): COCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: RLIJZHBLLTYTKC-AVHZNCSWSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 350.35, ALogP 0.05, HBA 6, HBD 1, PSA 113.87, QED 0.6
Compound (SMILES): N#CCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: BLVBGYMVOISSKK-AJULUCINSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.34, ALogP 0.31, HBA 6, HBD 1, PSA 128.43, QED 0.62
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3c[nH]cn3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: CZEHYXIKXRRVEW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 508.62, ALogP 5.62, HBA 6, HBD 2, PSA 102.9, QED 0.29
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3csc(N)n3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: HWAPBVMFCYXSEL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 540.68, ALogP 5.93, HBA 8, HBD 2, PSA 113.13, QED 0.26
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](OC(=O)Nc2ccc(I)cc2)C1
InChIKey: KDGSVHGIVBVYFE-MAZHCROVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 457.31, ALogP 2.96, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](NC(=O)c2cccc3ccccc23)C1
InChIKey: WLQMEUCBATXXEH-QKLQHJQFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.48, ALogP 2.69, HBA 3, HBD 2, PSA 75.43, QED 0.87
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](NC(=O)Nc2cccc3ccccc23)C1
InChIKey: LRINXVSRRIIMQL-QKLQHJQFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.49, ALogP 3.08, HBA 3, HBD 3, PSA 87.46, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](OC(=O)Nc2ccccc2-c2ccccc2)C1
InChIKey: KKAICEQDZJLWSM-JQVVWYNYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 407.51, ALogP 4.02, HBA 4, HBD 2, PSA 84.66, QED 0.78
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@@H](OC(=O)Nc2ccc(Cl)c(Cl)c2)C1
InChIKey: MAGGGHDMIBZVRG-NVBFEUDRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.35, ALogP 3.57, HBA 5, HBD 2, PSA 84.66, QED 0.78
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CCSCC
InChIKey: LREGJPDHPZEXTR-QIIDTADFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 292.4, ALogP -0.11, HBA 6, HBD 3, PSA 101.65, QED 0.4
Compound (SMILES): CC1CCCC(c2cc(-c3ccc(N4CCOCC4)nc3)nc3ncnc(N)c23)C1C
InChIKey: LRVYIKQEJRCWSM-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 418.55, ALogP 4.05, HBA 7, HBD 1, PSA 90.05, QED 0.69
Compound (SMILES): CC(COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O)CC(C)(C)C
InChIKey: HVEMMWIZVGSFPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 ~ 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 387.48, ALogP 4.64, HBA 6, HBD 4, PSA 99.02, QED 0.41
Compound (SMILES): CCCC[C@H](N[C@H](C#N)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)O
InChIKey: DHEWYFQDRUKQMV-PJRHAEEISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat pancreas membrane Cholecystokinin type A receptor
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 723.83, ALogP 3.22, HBA 8, HBD 7, PSA 228.53, QED 0.07
Compound (SMILES): CCCC[C@H](N[C@@H](C#N)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)O
InChIKey: DHEWYFQDRUKQMV-LJADHVKFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat pancreas membrane Cholecystokinin type A receptor
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 723.83, ALogP 3.22, HBA 8, HBD 7, PSA 228.53, QED 0.07
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3csc(S)n3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: PUGSQEGOAXWGCW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 557.73, ALogP 6.64, HBA 8, HBD 2, PSA 87.11, QED 0.18
Compound (SMILES): CCCCN(CC)CCCC1CCCc2ccccc21
InChIKey: WLBZHVYQXDLEBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 273.46, ALogP 5.01, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3cscn3)c(OC)c2CC2CC2)ccc2c1OC2C(=O)O
InChIKey: LWWGEUYNBPUEGD-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity towards Leukotriene B4 (LTB4) Receptor. Experiment conducted in the absence of NDGA.
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 509.62, ALogP 6.09, HBA 7, HBD 1, PSA 87.11, QED 0.28
Compound (SMILES): CC(C)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1
InChIKey: SPCHJCDXXRJBTF-YUTCNCBUSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.42, ALogP 1.81, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): C#Cc1c[nH]c(=O)[nH]c1=O
InChIKey: JOZGNYDSEBIJDH-UHFFFAOYSA-N
Target: Dihydropyrimidine dehydrogenase [NADP(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: Q12882
Assay: Inhibitory activity against dihydropyrimidine dehydrogenase (DPD)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 136.11, ALogP -0.96, HBA 2, HBD 2, PSA 65.72, QED 0.45
Compound (SMILES): Cc1cc(C(C)C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YZJRNWALSIWXSK-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.53, ALogP 3.42, HBA 2, HBD 1, PSA 64.04, QED 0.8
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LRDMJDYQKSQVTK-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.48, ALogP 2.6, HBA 2, HBD 1, PSA 64.04, QED 0.85
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HWOLFDQFMBYCDZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 305.42, ALogP 1.79, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3cscn3)c(OC)c2CC2CC2)ccc2c1OC(CCC(=O)O)CC2
InChIKey: JWDJNOGKHNAJHU-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity towards Leukotriene B4 (LTB4) Receptor. Experiment conducted in the absence of NDGA.
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 565.73, ALogP 7.13, HBA 7, HBD 1, PSA 87.11, QED 0.2
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3cscn3)c(OC)c2CCC)ccc2c1OC(CCC(=O)O)CC2
InChIKey: QXRBKLSXANWSNZ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 553.72, ALogP 7.13, HBA 7, HBD 1, PSA 87.11, QED 0.2
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)C1
InChIKey: UNPAMBCPZOAJLB-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 483.53, ALogP 1.38, HBA 6, HBD 2, PSA 126.64, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: SCJLBSUVLVWJKA-ZQIUZPCESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 429.56, ALogP 0.49, HBA 6, HBD 2, PSA 126.64, QED 0.68
Compound (SMILES): CCCCN(CC)CCC(=O)c1cccc2ccccc12
InChIKey: UNQBIMBHIABSHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.42, ALogP 4.53, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CN(C)Cc1cccc2ccccc12
InChIKey: PTKSORMJFKONON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 185.27, ALogP 2.9, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)s3)ccc2n1
InChIKey: AVKPTLCJWMBDPP-WPMUBMLPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1104.07
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nn12
InChIKey: YRRWQMBIMZMVDB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.37, ALogP 2.74, HBA 5, HBD 1, PSA 72.28, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C(=O)N[C@@H](C=O)CC(C)C)C(C)C)cc1
InChIKey: WNGTUUXLXGGYON-WBVHZDCISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 368.5, ALogP 2.03, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): CCCCN(CC)CCCc1cccc2ccccc12
InChIKey: UUIKLESNBVJWPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 269.43, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cccn2)CC1
InChIKey: QLTFJNWRBMIGIS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding activity against opioid receptor delta using [3H]DPDPE) as radioligand
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.48, ALogP 2.33, HBA 6, HBD 0, PSA 67.67, QED 0.69
Compound (SMILES): Cc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(C)cc2)cc1
InChIKey: AODIREMJPSRUGT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 550.92, ALogP 7.82, HBA 4, HBD 4, PSA 48.12, QED 0.09
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1
InChIKey: BBJIQUPJSOZDPW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transformed rat fibroblast proliferation in anchorage independent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.39, ALogP 5.27, HBA 7, HBD 1, PSA 79.64, QED 0.43
Compound (SMILES): CO[C@@H]1CC2C[C@@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1N2C
InChIKey: BLHLYSLDSMMWFB-XXOVLCBWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit binding of [3H]paroxetine to Serotonin transporter in rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.91, ALogP 4.7, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccccc3)CC1N2C
InChIKey: ODOVOZRQRRUTGF-MAHYXTOZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit binding of [3H]paroxetine to Serotonin transporter in rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.46, ALogP 4.04, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CCC(COC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: ZHUNFLIPSWZNCN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 433.35, ALogP 4.24, HBA 7, HBD 1, PSA 77.75, QED 0.6
Compound (SMILES): CCC[C@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-OALUTQOASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CNc1nc(N)nc2c1ncn2[C@@H]1C[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C1
InChIKey: IHQMVABLPLRMMJ-BWZBUEFSSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythrocyte ghosts
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 438.27, ALogP -0.01, HBA 10, HBD 6, PSA 215.17, QED 0.31
Compound (SMILES): C[C@H]1C2Cc3ccc(N=C(c4ccccc4)c4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: NNCHBNDFXOMUBO-JLWDABTHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 434.63, ALogP 6.79, HBA 2, HBD 0, PSA 15.6, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: QXGXNYQUGYTYEY-HAFAKCMCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of human plasma renin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 772, ALogP 4.98, HBA 7, HBD 6, PSA 174.96, QED 0.09
Compound (SMILES): NS(=O)(=O)Nc1ccc2ccccc2c1
InChIKey: YPXNBNIEJPRECR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 222.27, ALogP 1.46, HBA 2, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): NS(=O)(=O)Nc1cccc(C(=O)c2ccccc2)c1
InChIKey: MOTGDKHMXMOTJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 276.32, ALogP 1.53, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: UPYNRFQXRYOBBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 262.16, ALogP 1, HBA 2, HBD 2, PSA 72.19, QED 0.47
Compound (SMILES): CN(C)c1ccc(NS(N)(=O)=O)cc1
InChIKey: FIRZTADDFMJNPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 215.28, ALogP 0.37, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): N#Cc1ccc(NS(N)(=O)=O)cc1
InChIKey: XFOYAXPHCAOZCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 197.22, ALogP 0.17, HBA 3, HBD 2, PSA 95.98, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(NS(N)(=O)=O)cc1
InChIKey: BFNJRKXOXAHHQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 244.27, ALogP 0.48, HBA 4, HBD 2, PSA 98.49, QED 0.75
Compound (SMILES): NS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: RAXPQAODVUNKFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 217.21, ALogP 0.21, HBA 4, HBD 2, PSA 115.33, QED 0.56
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)S)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UMKIEPWBYIKAPS-AYPRRHFASA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using p-nitro phenyl phosphate (pNPP) as substrate)
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 464.83, ALogP 8.71, HBA 2, HBD 1, PSA 9.23, QED 0.31
Compound (SMILES): CC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1C.[Na+]
InChIKey: NFOLYULDNSBYSZ-STMRGPNFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: The compound was evaluated for inhibition against Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 334.35, ALogP 0.81, HBA 5, HBD 1, PSA 104.64, QED 0.63
Compound (SMILES): CCC1OC(=O)C(C)C(OC2C[C@@](C)(OC)[C@@H](O)C(C)O2)C[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: IYHBTOLHYLMVJH-FERJNMKZSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Compound was tested for in vitro motilin receptor binding affinity after treatment with hydrochloric acid solution (pH 2.5)
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 715.92, ALogP 3.04, HBA 13, HBD 4, PSA 165.84, QED 0.27
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)OC
InChIKey: JHFHYKWFJZHFOV-QPPOEDLTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Compound was tested for in vitro motilin receptor binding affinity after treatment with hydrochloric acid solution (pH 2.5)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 729.95, ALogP 3.55, HBA 13, HBD 3, PSA 154.84, QED 0.31
Compound (SMILES): COc1ccccc1CNCCCCCCCNCCCCCCCCNCCCCCCCNCc1ccccc1OC
InChIKey: CILPNJZPTJDUPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 610.97, ALogP 8, HBA 6, HBD 4, PSA 66.58, QED 0.06
Compound (SMILES): COc1cccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2cccc(OC)c2)c1
InChIKey: SXZGXACSBYQDKS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): Fc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(F)cc2)cc1
InChIKey: JXGFZOZAGKSZCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 558.85, ALogP 7.48, HBA 4, HBD 4, PSA 48.12, QED 0.09
Compound (SMILES): O=[N+]([O-])c1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: AGZMQFHXEWQEDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 612.86, ALogP 7.02, HBA 8, HBD 4, PSA 134.4, QED 0.04
Compound (SMILES): NS(=O)(=O)Nc1ccc(O)cc1
InChIKey: WJBILEYAOOGDFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 188.21, ALogP 0.01, HBA 3, HBD 3, PSA 92.42, QED 0.57
Compound (SMILES): CC(C)C(=O)c1ccc(O)c(O)c1
InChIKey: VDQLKIBLTMPAHI-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 180.2, ALogP 1.94, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): C[C@H]1C2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: HQBZLVPZOGIAIQ-GQWBRKQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 285.39, ALogP 2.97, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Nc1ncnc2c1ncn2C12CC(OP(=O)(O)O)C(COP(=O)(O)O)C1C2
InChIKey: TZAPVATXARRGAZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythrocyte ghosts
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.24, ALogP -0.27, HBA 9, HBD 5, PSA 203.14, QED 0.38
Compound (SMILES): C[C@H]1C2Cc3ccc(N4CCCCC4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: DINHVBGJVOAMBL-XHLMSTEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 338.54, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(Nc4ccccc4)cc31)[C@@H]2C
InChIKey: YCJIZJTVBUVHIS-DQNHKJGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 374.53, ALogP 5.39, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
InChIKey: VPXQAIQQOWVVPG-BKBNBNODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 298.43, ALogP 3.23, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C=C1C(COC(C)=O)=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S1(=O)=O.[Na+]
InChIKey: TWYOTKPXHATFSI-PKCBAQMVSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: The compound was evaluated for inhibition against Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 413.4, ALogP 0.27, HBA 8, HBD 1, PSA 144.35, QED 0.39
Compound (SMILES): O=C1/C(=C/c2cccnc2)CCc2ccccc21
InChIKey: FQGOMCZTOHRVAC-GXDHUFHOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 using human placental microsomes.
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): O=C1/C(=C/c2cnccn2)CCc2ccccc21
InChIKey: IOSPZARVJVZJGA-FMIVXFBMSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 2.69, HBA 3, HBD 0, PSA 42.85, QED 0.71
Compound (SMILES): c1ccc(C2C3CCc4ccccc4C32)cc1
InChIKey: NPAIOWALHYRYQL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.32, ALogP 4.13, HBA 0, HBD 0, PSA 0, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO)c1ccccc1
InChIKey: QVZSRIQXJCGDLT-PSAQOYSPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 512.65, ALogP 2.37, HBA 6, HBD 6, PSA 153.78, QED 0.12
Compound (SMILES): C[C@](O)(C(=O)NO)[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCc1ccccc1
InChIKey: VZLQRHVGUTYXBQ-IBGGVINMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 512.65, ALogP 1.85, HBA 6, HBD 6, PSA 153.78, QED 0.11
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccccn4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: HLMYKOIAIPZOSV-NFGFVTGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 347.51, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): O=C(O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: GDILHIUGUNCNDU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 266.25, ALogP 3.16, HBA 3, HBD 1, PSA 67.51, QED 0.77
Compound (SMILES): NS(=O)(=O)N1CCCCCC1
InChIKey: GOWDFSKVUJAHJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 178.26, ALogP 0.07, HBA 2, HBD 1, PSA 63.4, QED 0.62
Compound (SMILES): NS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: QGOXAPZQLYLMCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 276.36, ALogP 1.89, HBA 2, HBD 1, PSA 63.4, QED 0.91
Compound (SMILES): NS(=O)(=O)N(C1CCCCC1)C1CCCCC1
InChIKey: BCXPMVBVPKVCID-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 260.4, ALogP 2.16, HBA 2, HBD 1, PSA 63.4, QED 0.84
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@](C)(O)C(=O)NO
InChIKey: SRVJEHMEZKLIMK-TWOQFEAHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 409.48, ALogP 0.39, HBA 6, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): NS(=O)(=O)N1CCCCC1
InChIKey: FLKRMXAWABTWSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 164.23, ALogP -0.32, HBA 2, HBD 1, PSA 63.4, QED 0.58
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)cc1
InChIKey: WHIHGNHXGKVNNM-XLXODUMSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.57, ALogP 5.24, HBA 3, HBD 1, PSA 24.5, QED 0.73
Compound (SMILES): C=C1C(CSc2nnnn2C)=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S1(=O)=O.[Na+]
InChIKey: XCDLNGYDHGHHPD-ZRVWSSCZSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: The compound was evaluated for inhibition against Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 469.5, ALogP 0.02, HBA 11, HBD 1, PSA 161.65, QED 0.27
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccncc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: KSTUAFOFLCIWRV-GDTQQENISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 347.51, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): C=C1C(C)=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S1(=O)=O.[Na+]
InChIKey: MVUOAXLBUBZLGM-CTDZEZJMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: The compound was evaluated for inhibition against Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 355.37, ALogP 0.72, HBA 6, HBD 1, PSA 118.05, QED 0.44
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)O[C@](C)(CCCCC(=O)O)[C@H]3CC[C@]12C
InChIKey: CAVIYIZQRSPNFH-VHHOZFFRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using p-nitro phenyl phosphate (pNPP) as substrate)
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 434.66, ALogP 6.86, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: RCTJSCHQMCXTLO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 625, ALogP 8.39, HBA 6, HBD 4, PSA 66.58, QED 0.06