lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c2c(nc3c(Cl)cccc13)CCCC2
InChIKey: DREAHDLCWZKIJL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of (BChE) Butyrylcholinesterase of horse serum
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)O[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: RUMXIFYYJHGJLC-JQFCIGGWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.44, ALogP 2.36, HBA 5, HBD 2, PSA 93.89, QED 0.84
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cc3c4ccccc4nc-3c[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: SUJSQBYCMPEUIG-SANMLTNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]gastrin to gastric glands (gastrin) in guinea pig
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.52, ALogP 4.63, HBA 4, HBD 3, PSA 102.48, QED 0.36
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NKXJTSZBOBZLTH-NRFANRHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): CSc1ccc2c(c1)C(C(C)c1ccccn1)=C(CCN(C)C)C2
InChIKey: SOZIYETWMOLCLB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 338.52, ALogP 4.87, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nn12
InChIKey: AIVNVMRJLJHFCU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21-CodonPlus(DE3) cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.59, ALogP 1.68, HBA 8, HBD 1, PSA 112.9, QED 0.55
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)Nc2cc3c4ccccc4nc-3c[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: SUJSQBYCMPEUIG-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]gastrin to gastric glands (gastrin) in guinea pig
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.52, ALogP 4.63, HBA 4, HBD 3, PSA 102.48, QED 0.36
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NKXJTSZBOBZLTH-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@H](NC(=O)Nc2cccc3ccccc23)C1
InChIKey: LRINXVSRRIIMQL-UWVAXJGDSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
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)Nc2ccc(I)cc2)C1
InChIKey: KDGSVHGIVBVYFE-KCXAZCMYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.31, ALogP 2.96, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: OJIZXSLNRWQEAY-CATITNMPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro biological activity by electrically induced smooth muscle contractions in guinea pig ileum (Opioid receptor mu 1); inhibitory concentration was evaluated
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 830.94, ALogP -1.39, HBA 11, HBD 10, PSA 295.61, QED 0.07
Compound (SMILES): N[C@H](Cn1oc(=O)[nH]c1=O)C(=O)O
InChIKey: ASNFTDCKZKHJSW-UWTATZPHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 189.13, ALogP -2.46, HBA 6, HBD 3, PSA 131.32, QED 0.48
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CCC[C@H](OC(=O)Nc2ccc(I)cc2)C1
InChIKey: QHNUQBRSRCCURR-JQFCIGGWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.34, ALogP 3.35, HBA 4, HBD 2, PSA 84.66, QED 0.66
Compound (SMILES): CN(C)CCC1=C(Cc2cccnc2)c2ccccc2C1
InChIKey: JRAAJCZTZLYJSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 278.4, ALogP 3.59, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CN(C)CCC1=C(Cc2ccncc2)c2ccccc2C1
InChIKey: QLIVKGYZYOUCNK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 278.4, ALogP 3.59, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](OC(=O)Nc2ccc(I)cc2)C1
InChIKey: KDGSVHGIVBVYFE-RCBQFDQVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 457.31, ALogP 2.96, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): Nc1c2c(nc3cccc(Cl)c13)C1CCC2C1
InChIKey: KDPXEJGRLUVMJN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of (BChE) Butyrylcholinesterase of horse serum
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 244.72, ALogP 3.84, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Nc1c2c(nc3ccc(Cl)cc13)C1CCC2C1
InChIKey: LIQUTBYXLQJUQH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of (BChE) Butyrylcholinesterase of horse serum
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 244.72, ALogP 3.84, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Nc1c2c(nc3c(Cl)cccc13)C1CCC2C1
InChIKey: NNGFBICBXZNRCM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of (BChE) Butyrylcholinesterase of horse serum
Measurement: IC50 = 206.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 244.72, ALogP 3.84, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CN(C)CCC1=C(C(C)(C)c2ccccn2)c2ccccc2C1
InChIKey: MPVIJPUSNDEBBO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 306.45, ALogP 4.32, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CCC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: RCPNNLKDMRCWCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 306.45, ALogP 4.54, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CC(C1=C(CCCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: GWWHCPBYLSKMJU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 306.45, ALogP 4.54, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CS(=O)(=O)NCCS(=O)(=O)N[C@@H]1CC[C@@H]([C@H](N)C(=O)N2CCCC2)C1
InChIKey: VVBQVWPKSMHESE-UPJWGTAASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolyl endopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.54, ALogP -1.43, HBA 6, HBD 3, PSA 138.67, QED 0.46
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: ZALTVGFCLRNRRP-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.48, ALogP 2.06, HBA 6, HBD 4, PSA 152.69, QED 0.31
Compound (SMILES): CC(C1=C(CN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: DMQAXIJUTYJHIV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 278.4, ALogP 3.76, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CN(C)CCC1=C(Cc2ccccn2)c2ccccc2C1
InChIKey: APFCQQCNJNTQPE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 278.4, ALogP 3.59, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2CCC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: DEGPKUSVWAXQCQ-QGTPRVQTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.47, ALogP 2.75, HBA 5, HBD 2, PSA 93.89, QED 0.83
Compound (SMILES): CO[C@@H]1CCC[C@H]([C@H](N)C(=O)N2CCCC2)C1
InChIKey: DRISAAKHTOXJHO-TUAOUCFPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.35, ALogP 1.14, HBA 3, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): N[C@@H](C(=O)N1CCSC1)[C@H]1CC[C@@H](OC(=O)Nc2cccc3ccccc23)C1
InChIKey: CMCTUCNZRLBGCC-FRQCXROJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 399.52, ALogP 3.42, HBA 5, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(C[n+]2c(-c3ccccc3)cccc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GPBQOPRKLNFOGQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 401.51, ALogP 4, HBA 2, HBD 1, PSA 64.04, QED 0.51
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: OJIZXSLNRWQEAY-UCDZOKANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro biological activity by electrically induced smooth muscle contractions in mouse vas deferens (Opioid receptor delta 1); inhibitory concentration was evaluated
Measurement: IC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 830.94, ALogP -1.39, HBA 11, HBD 10, PSA 295.61, QED 0.07
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CBGHNTRLMBOUKX-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.61, ALogP 5.67, HBA 2, HBD 1, PSA 64.04, QED 0.32
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NVLWOAFOUKBJCA-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.49, ALogP 3.15, HBA 2, HBD 1, PSA 64.04, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)N3CCN(C)CC3)C2=O)c1
InChIKey: GNQCXUUHBSCALX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 449.56, ALogP 2.24, HBA 4, HBD 2, PSA 84.99, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)Nc2cccc3ccccc23)CCc2ccccc21
InChIKey: ASWMJVZBNJCXGG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 459.55, ALogP 4.65, HBA 4, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): C#CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GMNLACQTNWJVHI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: In vitro inhibition of activity against Lactobacillus casei enzyme thymidylate synthase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.47, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.25
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2 mediated [3H]-D-serine uptake in rat hippocampal astrocytes
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccccc1S(=O)(=O)N[C@H]1CC[C@H]([C@H](N)C(=O)N2CCCC2)C1
InChIKey: SNCGIJIHBJNUMZ-ZQIUZPCESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 0.49, HBA 6, HBD 2, PSA 126.64, QED 0.68
Compound (SMILES): COc1cc2c(Nc3c(F)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1
InChIKey: IRRKXQSEZMFNPY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.47, ALogP 3.35, HBA 9, HBD 1, PSA 87.2, QED 0.51
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C1
InChIKey: NGBSCJVHPBUQQA-DZKIICNBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 395.48, ALogP 0.78, HBA 5, HBD 3, PSA 129.8, QED 0.65
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HZKYSOLVHGQUIB-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 457.62, ALogP 5.35, HBA 2, HBD 1, PSA 64.04, QED 0.36
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AJBZTFFKRXFWJS-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 277.37, ALogP 1.54, HBA 2, HBD 1, PSA 64.04, QED 0.85
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1
InChIKey: CVOJFSBJHSHLQV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 458.95, ALogP 4.15, HBA 8, HBD 1, PSA 77.97, QED 0.48
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CCN(C)CC4)c(OC)cc23)c1
InChIKey: NYKJUWNNKIQRRC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 443.94, ALogP 3.63, HBA 8, HBD 1, PSA 71.98, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: GKRHKBHELWAKHM-MPGHIAIKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.61, ALogP 0.33, HBA 6, HBD 2, PSA 129.88, QED 0.61
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: AOHMCYUGHQMVEI-XEZPLFJOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 430.55, ALogP -0.27, HBA 6, HBD 3, PSA 152.66, QED 0.56
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CTCGEPMTRZYMQT-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.59, ALogP 5.13, HBA 2, HBD 1, PSA 64.04, QED 0.42
Compound (SMILES): COc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: FMZCWRYXPHDICO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 1, PSA 65.5, QED 0.78
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4occc34)ncnc2cc1OCCCN1CCOCC1
InChIKey: DYYRSMHBLLWJOD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 468.94, ALogP 4.88, HBA 8, HBD 1, PSA 81.88, QED 0.37
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4ccoc34)ncnc2cc1OCCCN1CCOCC1
InChIKey: RKYPKTQFNMWIJF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 468.94, ALogP 4.88, HBA 8, HBD 1, PSA 81.88, QED 0.37
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)Nc2cccc3ccccc23)CCc2ccccc21
InChIKey: YNPNGAFWYCZGIR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 403.44, ALogP 3.39, HBA 3, HBD 3, PSA 98.74, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: UFYIVEOZRGBURP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 420.51, ALogP 3.09, HBA 3, HBD 2, PSA 81.75, QED 0.8
Compound (SMILES): c1ccc(CCc2nc3ccccc3[nH]2)cc1
InChIKey: BMLOBNVUJHKONU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 222.29, ALogP 3.35, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): O=C(N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)OCc1ccccc1
InChIKey: XEUBVSYNZCCVPR-YBZKQSBQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B
Measurement: Ki = 9664 nM (pChEMBL 5.010000228881836)
Descriptors: MW 618.82, ALogP 7.13, HBA 5, HBD 3, PSA 82.7, QED 0.13
Compound (SMILES): O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)OCc1ccccc1
InChIKey: WVLGQFVQGIIROT-MSEJLTFDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 620.79, ALogP 6.45, HBA 6, HBD 4, PSA 102.93, QED 0.13
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)OCc1ccccc1
InChIKey: HOMHZXUQJPWKGX-PUDHBBIYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 604.8, ALogP 6.74, HBA 5, HBD 3, PSA 82.7, QED 0.15
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: AHMPQPOFMWFJEZ-WZJLIZBTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 4.1
Measurement: Kd = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 598.7, ALogP 3.73, HBA 7, HBD 4, PSA 122.93, QED 0.2
Compound (SMILES): CCCCCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GMHRENKQRXMRLD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: In vitro inhibition of activity against Lactobacillus casei enzyme thymidylate synthase
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 552.64, ALogP 3, HBA 10, HBD 5, PSA 210.54, QED 0.16
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1ccsc1
InChIKey: NPGABYHTDVGGJK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693 as radioligand
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 393.49, ALogP 3.97, HBA 4, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)CCc2ccccc21
InChIKey: FPYPWEQDASHKPV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.93, ALogP 4.15, HBA 4, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: DFPRPTILYYSSFB-XDFJSJKPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 588.82, ALogP 6.25, HBA 6, HBD 3, PSA 82.7, QED 0.19
Compound (SMILES): CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: HPNUEYFXCPXUBU-XDFJSJKPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 556.75, ALogP 6.16, HBA 5, HBD 3, PSA 82.7, QED 0.24
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCOCC4)ccc13)OCO2
InChIKey: OYPGCPMXBSZMAZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.9, ALogP 3.86, HBA 8, HBD 1, PSA 77.97, QED 0.55
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1ccnc(C#N)c1
InChIKey: DLSRIJJGQIAZHW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.87, ALogP 4.61, HBA 9, HBD 1, PSA 111.41, QED 0.44
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1
InChIKey: QHIMVPIOWKYPSO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.96, ALogP 5.02, HBA 8, HBD 1, PSA 77.97, QED 0.46
Compound (SMILES): Cc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: NSQSYMQZJMZXRY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.29, ALogP 3.45, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CCN(C)CC1
InChIKey: UYKYCBACTCRLLP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 456.93, ALogP 4.48, HBA 8, HBD 1, PSA 77.97, QED 0.58
Compound (SMILES): O=C1NN(C(=O)Nc2ccc(Br)cc2)C(c2ccccc2)C1c1ccccc1
InChIKey: LMUQHXHWJWQXSD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.31, ALogP 4.85, HBA 2, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): C[C@@H](Oc1ccc2c(c1)OC[C@@H](Cc1cccnc1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: ZMUMGTCKRJQJMD-VGYIUAJSSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4) induced Chemotaxis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 412.49, ALogP 5.05, HBA 5, HBD 1, PSA 64.47, QED 0.5
Compound (SMILES): CC(Oc1ccc2c(c1)OC[C@H](Cc1cccnc1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: ZMUMGTCKRJQJMD-UPCPLOANSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4) induced Chemotaxis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 412.49, ALogP 5.05, HBA 5, HBD 1, PSA 64.47, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-KBUZWXASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to the dopamine transporter.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COc1cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c2cc1OCCCN1CCOCC1
InChIKey: KUQSYDNKAXSWBX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 472.93, ALogP 3.87, HBA 9, HBD 1, PSA 87.2, QED 0.49
Compound (SMILES): c1ccc(Cc2nc3ccccc3[nH]2)cc1
InChIKey: YTLQFZVCLXFFRK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 208.26, ALogP 3.15, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): COc1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1
InChIKey: LBBBBTFBFINDRA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 424.5, ALogP 3.49, HBA 8, HBD 1, PSA 77.97, QED 0.52
Compound (SMILES): CN(C)CCNC(=O)C1=C(Cc2cccnc2)c2ccccc2C1
InChIKey: ZFMAFQYIPBPWQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 321.42, ALogP 2.31, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CN(C)CCOC(=O)C1=C(Cc2cccnc2)c2ccccc2C1
InChIKey: SIOXJKJAYRUERS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 322.41, ALogP 2.74, HBA 4, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): N/C(S)=N/CCC[C@@H](N)C(=O)O
InChIKey: BKGWACHYAMTLAF-SCSAIBSYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 191.26, ALogP -0.58, HBA 3, HBD 4, PSA 101.7, QED 0.2
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: ITCRYYSSWFKZJM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 258.71, ALogP 3.8, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): Brc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: KPGHQWQRRIVWLW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.16, ALogP 3.9, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): C=C[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ZFZUCSZEDBBENP-HPMAGDRPSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibitory concentration against Gastricsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 664.85, ALogP 3.42, HBA 7, HBD 5, PSA 165.75, QED 0.19
Compound (SMILES): NCC1C2CCC(C2)C1c1ccccc1
InChIKey: GELSJFZDHVLESJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 201.31, ALogP 2.78, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CCCC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: BSSWNYCCQZRJSB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.48, ALogP 4.93, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)C1=C(Cc2ccccn2)c2ccccc2C1
InChIKey: BOBFJOWTOWSGDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 321.42, ALogP 2.31, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CN(C)CCC1=C(C(c2ccccc2)c2ccccn2)c2ccccc2C1
InChIKey: UFUQREONAQKXQA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 354.5, ALogP 5.18, HBA 2, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VSDSGLDTMZOJEY-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 471.65, ALogP 5.5, HBA 2, HBD 1, PSA 64.04, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CC[n+]2c(-c3ccccc3)cccc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RXJZFOGOOASTHW-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 415.54, ALogP 4.2, HBA 2, HBD 1, PSA 64.04, QED 0.48
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RCVSKNCUONHGIW-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 367.49, ALogP 3.4, HBA 2, HBD 1, PSA 64.04, QED 0.7
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DKXFTIZGHCVIJK-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 339.44, ALogP 2.89, HBA 2, HBD 1, PSA 64.04, QED 0.75
Compound (SMILES): Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: BDUFWGCACYWXMB-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 401.51, ALogP 4.25, HBA 2, HBD 1, PSA 64.04, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)c1
InChIKey: NRULKSIEDTYWQA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.4, ALogP 2.55, HBA 3, HBD 3, PSA 98.74, QED 0.77
Compound (SMILES): CC(Oc1ccc2c(c1)OC[C@@H](Cc1ccccn1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: PCOADGWBOALVHJ-FYYQCFAGSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4) induced Chemotaxis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 412.49, ALogP 5.05, HBA 5, HBD 1, PSA 64.47, QED 0.5
Compound (SMILES): CC(Oc1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: PCOADGWBOALVHJ-XSQNJVOOSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4) induced Chemotaxis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.49, ALogP 5.05, HBA 5, HBD 1, PSA 64.47, QED 0.5
Compound (SMILES): O=C(CCl)Nc1ccccc1Sc1ccc(Cl)cc1
InChIKey: ZOHWUQLZHKWGQT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 312.22, ALogP 4.67, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O
InChIKey: PRTZELVVYWACOX-LJADHVKFSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibitory concentration against Gastricsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 706.93, ALogP 4.57, HBA 7, HBD 5, PSA 165.75, QED 0.19
Compound (SMILES): CCCCN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1(C)C
InChIKey: KJQYIOYOHBXLEG-ZTTXAYQISA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibitory concentration against Gastricsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 708.94, ALogP 4.82, HBA 7, HBD 5, PSA 165.75, QED 0.17
Compound (SMILES): CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1(C)C
InChIKey: RPMSJAUJPZIRMH-IIZANFQQSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibitory concentration against Gastricsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 666.86, ALogP 3.65, HBA 7, HBD 5, PSA 165.75, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1c(CCC2CCCCC2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: XARBHAVVGPUFRH-DIMJTDRSSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Plasmin cleavage of the chromogenic substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 496.63, ALogP 0.53, HBA 7, HBD 5, PSA 170.61, QED 0.26
Compound (SMILES): NCC1C2CCC(C2)C1c1cccc(Cl)c1
InChIKey: IRNIZNAXVXVLJU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 235.76, ALogP 3.43, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CNS(=O)(=O)Nc1c(CCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: GZQAVBWKRJZVED-DIMJTDRSSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Plasmin cleavage of the chromogenic substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 505.6, ALogP -0.7, HBA 7, HBD 6, PSA 182.64, QED 0.19
Compound (SMILES): CC(C1=C(CCN(C)CCF)Cc2ccccc21)c1ccccn1
InChIKey: YRDKYTTYDOWYLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 324.44, ALogP 4.49, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CN(C)CCOC(=O)C1=C(Cc2ccccn2)c2ccccc2C1
InChIKey: RRBBABSWMAZZDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.41, ALogP 2.74, HBA 4, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](O)C1
InChIKey: RLRUUKVEWCZURX-GUBZILKMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.29, ALogP 0.1, HBA 3, HBD 2, PSA 66.56, QED 0.68
Compound (SMILES): CC(C1=C(CN(C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: DHRLTOSMTNHHKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 306.45, ALogP 4.54, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HZJZWALNAVKJIS-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 305.42, ALogP 1.9, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DBUXSRZOBUQIIJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.55, ALogP 4.52, HBA 2, HBD 1, PSA 64.04, QED 0.65
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LJCMDNIZHPWQBZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 395.55, ALogP 4.18, HBA 2, HBD 1, PSA 64.04, QED 0.61
Compound (SMILES): CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: IIBZPBNMVWOFEQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 282.3, ALogP 3.56, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MLFUVBHDPGGYTO-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 319.45, ALogP 2.1, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AMPIFGXRFXXQHB-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.65, ALogP 5.54, HBA 2, HBD 1, PSA 64.04, QED 0.33
Compound (SMILES): Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IVIJGCKXZCKAAS-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 291.4, ALogP 1.6, HBA 2, HBD 1, PSA 64.04, QED 0.87
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IOHBMGVQEYEQOH-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 443.59, ALogP 4.96, HBA 2, HBD 1, PSA 64.04, QED 0.41
Compound (SMILES): CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MEMKSZARSHYYEQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 429.57, ALogP 4.57, HBA 2, HBD 1, PSA 64.04, QED 0.46
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: POQDXIFVWVZVML-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin)
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 322.45, ALogP 4.09, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C1C=CCO1
InChIKey: VIHAEDVKXSOUAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 84.07, ALogP 0.1, HBA 2, HBD 0, PSA 26.3, QED 0.39
Compound (SMILES): COc1ccccc1C1C2CCC(C2)C1CN
InChIKey: TWQYJZHCEIXHSD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 231.34, ALogP 2.78, HBA 2, HBD 1, PSA 35.25, QED 0.87