lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc2c3ccccc3nc-2c[nH]1)c1ccc(Cl)cc1
InChIKey: DZILTKYFDUFABI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type B receptor in guinea pig brain
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 321.77, ALogP 4.57, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccc1
InChIKey: QOMMMTAFQPGRCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 291.44, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C1=C(CCN(C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: KLYUNLYWGBECRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 320.48, ALogP 4.93, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CSCC(C)C
InChIKey: MEGZWHWALUAWJD-MTULOOOASA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 306.43, ALogP 0.13, HBA 6, HBD 3, PSA 101.65, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CSC(C)C
InChIKey: KFLIFYMTYBKKGY-QIIDTADFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 292.4, ALogP -0.12, HBA 6, HBD 3, PSA 101.65, QED 0.54
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CSC(C)(C)C
InChIKey: BGDHMTHZUXCTAB-QIIDTADFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.43, ALogP 0.27, HBA 6, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CC(COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O)Cc1ccccc1
InChIKey: XDSOEMVFZXXLNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 407.47, ALogP 4.45, HBA 6, HBD 4, PSA 99.02, QED 0.33
Compound (SMILES): O=C(OCCCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: NOUZMATVVALGPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 407.47, ALogP 4.6, HBA 6, HBD 4, PSA 99.02, QED 0.24
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: UXKOMYLFUMRCEP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 656.76, ALogP 6.44, HBA 7, HBD 2, PSA 127.23, QED 0.17
Compound (SMILES): N#C/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: HYAFBXKOQCJRPC-XPAPMPCCSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.35, ALogP 0.48, HBA 6, HBD 1, PSA 128.43, QED 0.47
Compound (SMILES): Cn1c(C(=O)Nc2cc3c4ccccc4nc-3c[nH]2)cc2ccccc21
InChIKey: NPCSZXQVECDWLA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type B receptor in guinea pig brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.39, ALogP 4.41, HBA 3, HBD 2, PSA 62.71, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)C(C(C)c1ccccn1)=C(CCN(C)C)C2
InChIKey: NGALRHXIDGBNKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 306.45, ALogP 4.46, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): CC(C)SCC[C@@H](N)[C@H](O)C(=O)N(C)Cc1cccc2ccccc12
InChIKey: SDUHXSUAQTZUHM-MOPGFXCFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 360.52, ALogP 3.02, HBA 4, HBD 2, PSA 66.56, QED 0.76
Compound (SMILES): CC(C)SCC[C@@H](N)[C@H](O)C(=O)NOc1ccccc1
InChIKey: HJGNYIZAXVMLLD-OLZOCXBDSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 298.41, ALogP 1.32, HBA 5, HBD 3, PSA 84.58, QED 0.63
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)N2
InChIKey: JFUNLJPTPCQLIR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]citalopram binding to serotonin transporter in cynomolgus monkey striatum
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 314.21, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccc(F)cc21)c1ccccn1
InChIKey: FTTBANDCEOHFPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 310.42, ALogP 4.29, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): C(=C/c1c[nH]c2ccccc12)\c1ccccn1
InChIKey: OZPYZRJHDWCCQM-CMDGGOBGSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21643
Assay: Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat liver
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): C(=C/c1c[nH]c2ccccc12)\c1cccnc1
InChIKey: XEGNKAULPJNZHP-BQYQJAHWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CCSC(C)C)cc1
InChIKey: VMAOAHCFLQUCLG-KGLIPLIRSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 311.45, ALogP 1.66, HBA 5, HBD 4, PSA 87.38, QED 0.55
Compound (SMILES): CC(C)SCC[C@@H](N)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: UPGACRLDYKRQHG-CABCVRRESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 379.35, ALogP 2.87, HBA 4, HBD 3, PSA 75.35, QED 0.62
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)N[C@@H](C)c1cccc2ccccc12
InChIKey: LFONTMGBXYXFRW-KYNGSXCRSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 360.52, ALogP 3.09, HBA 4, HBD 3, PSA 75.35, QED 0.68
Compound (SMILES): CN1CCN(CCNC(=O)CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: URTFSKPJPSPQDF-BTJKTKAUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H](N-methyl-N-leucine)-CCK-8 to Cholecystokinin type B receptor of guinea pig brain cortex
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 566.57, ALogP 3.42, HBA 5, HBD 2, PSA 84.99, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)O[C@H]2CCC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: DEGPKUSVWAXQCQ-WBAXXEDZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 375.47, ALogP 2.75, HBA 5, HBD 2, PSA 93.89, QED 0.83
Compound (SMILES): N[C@H](CC1CCCCC1)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: VACACWHUDPGHHK-SJORKVTESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 373.32, ALogP 3.31, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CSCC(C)C)cc1
InChIKey: MRADKKPLZOQAIU-KGLIPLIRSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 311.45, ALogP 1.52, HBA 5, HBD 4, PSA 87.38, QED 0.55
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: XSBRWEMUDDAWIW-CABCVRRESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 379.35, ALogP 2.73, HBA 4, HBD 3, PSA 75.35, QED 0.62
Compound (SMILES): CCCSC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: IDFYNPVIPRBYMB-NEPJUHHUSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 345.85, ALogP 0.93, HBA 5, HBD 4, PSA 104.45, QED 0.43
Compound (SMILES): NC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3cccs3)C2S(=O)(=O)C1.[Na+]
InChIKey: PRLMAZYMNVCVQM-UESGFTRCSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.4, ALogP 0.11, HBA 6, HBD 2, PSA 134.84, QED 0.56
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: AOGOUTMDEVCZHA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 462.46, ALogP 2.02, HBA 7, HBD 4, PSA 152.95, QED 0.33
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc(OCc2ccc3ncnc(O)c3c2)cc1)C(=O)O
InChIKey: SBHZEAREFBGFNL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of L1210 leukemia thymidylate synthase (TS) enzyme
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 425.4, ALogP 1.96, HBA 7, HBD 4, PSA 158.94, QED 0.4
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(Cl)c3)c3c(N)ncnc3n2)cc1
InChIKey: OYPZCAFJCBIESQ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 375.86, ALogP 4.66, HBA 5, HBD 1, PSA 67.93, QED 0.56
Compound (SMILES): CC(C)N(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: LZUIFBUKSHGFTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of K-Ras farnesylation in PSN-1 cells without GGT1
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.52, ALogP 5.22, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc2c3ccccc3nc-2c[nH]1
InChIKey: GQGZOEJMQCPFFD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type B receptor in guinea pig brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.78, ALogP 4.97, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): CN1C(=O)C(NC(=O)Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIKey: STGKTNCRMXDYKG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type B receptor in guinea pig brain
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 422.49, ALogP 3.67, HBA 3, HBD 2, PSA 77.56, QED 0.53
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)CCC3
InChIKey: ZMOFGXPGBKVGSP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (TS)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.53, ALogP 2.12, HBA 6, HBD 2, PSA 104.55, QED 0.66
Compound (SMILES): N#CC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: PWSDFVGCRHRKKB-WIMVAJRLSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 331.31, ALogP -0.08, HBA 6, HBD 1, PSA 128.43, QED 0.59
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc(CNc2ccc3ncnc(O)c3c2)cc1)C(=O)O
InChIKey: DRAKYKMPCLOQIC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of L1210 leukemia thymidylate synthase (TS) enzyme
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.41, ALogP 2, HBA 7, HBD 5, PSA 161.74, QED 0.35
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(I)c3)c3c(N)ncnc3n2)cc1
InChIKey: UQCYDPSJFXTQKS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.31, ALogP 4.61, HBA 5, HBD 1, PSA 67.93, QED 0.45
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CCC3
InChIKey: KXIGHABTZWHJET-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (TS)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.48, ALogP 2.15, HBA 6, HBD 5, PSA 161.64, QED 0.35
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3ccc(Br)cc3)c12
InChIKey: JTBPDSUANURZLS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 463.34, ALogP 3.94, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc2c3ccccc3nc-2c[nH]1
InChIKey: YMLDLTUPVJYZBM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type B receptor in guinea pig brain
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 315.38, ALogP 4.24, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1cc2c3ccccc3nc-2c[nH]1
InChIKey: DXAKISVFEXBSCX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type B receptor in guinea pig brain
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 340.39, ALogP 4.33, HBA 2, HBD 3, PSA 73.57, QED 0.46
Compound (SMILES): N[C@H](CC1CCCCC1)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: XIGGXSIZSCPAFL-CABCVRRESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.85, ALogP 1.76, HBA 4, HBD 4, PSA 104.45, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)C[C@@H]1CO
InChIKey: XTBKOSKTJJXBTP-LSDHHAIUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 425.49, ALogP 2.93, HBA 8, HBD 3, PSA 126.73, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccncc1
InChIKey: KMVUSIMRULJODH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 243.27, ALogP 2.73, HBA 3, HBD 2, PSA 63.25, QED 0.87
Compound (SMILES): CONC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: ZQPKEZMNIDYNIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.3, ALogP 1.71, HBA 6, HBD 5, PSA 111.05, QED 0.42
Compound (SMILES): O=C([O-])C1=C(/C=C/c2cccc[n+]2[O-])CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: IKWNNZADKBHHIC-JERYIOBISA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.42, ALogP 0.75, HBA 6, HBD 1, PSA 131.58, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5c(cc43)nc(N)n5C)cc2)cc1
InChIKey: HDVHULPVSPSYAG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (TS)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type B receptor in guinea pig brain
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 301.35, ALogP 3.85, HBA 2, HBD 2, PSA 57.78, QED 0.6
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](O)C1
InChIKey: RLRUUKVEWCZURX-AEJSXWLSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.38, ALogP 1.76, HBA 4, HBD 3, PSA 84.58, QED 0.7
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 intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Inhibition of EGF-stimulated DNA synthesis in ER 22 (EGF-receptor expressing) cells
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 379.35, ALogP 4.32, HBA 7, HBD 3, PSA 108.58, QED 0.36
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokinin type A receptor
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 838.96, ALogP 4.01, HBA 9, HBD 7, PSA 250.32, QED 0.04
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)CCCC3Sc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: MMVXYUMFIOTUHZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (TS)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat cerebral cortex membrane Cholecystokinin type B receptor
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat cerebral cortex membrane Cholecystokinin type B receptor
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat cerebral cortex membrane Cholecystokinin type B receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 689.81, ALogP 2.82, HBA 8, HBD 7, PSA 228.53, QED 0.1
Compound (SMILES): O=C(Nc1cc2c3ccccc3nc-2c[nH]1)c1ccccc1
InChIKey: WXNGIILRHCRBAS-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 3.92, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): CCCSC[C@@H](N)C(O)C(=O)N[C@@H](C)C(=O)OCC
InChIKey: RAVLHDSYABMMEL-QIIDTADFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 292.4, ALogP -0.11, HBA 6, HBD 3, PSA 101.65, QED 0.4
Compound (SMILES): N[C@H](CC1CCCCC1)[C@H](O)C(=O)NNC(=O)c1cc(Cl)ccc1Cl
InChIKey: QYKRRNAFRJKIPQ-CABCVRRESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 477.37, ALogP 3.86, HBA 7, HBD 1, PSA 90.05, QED 0.48
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 intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokinin type A receptor
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat cerebral cortex membrane Cholecystokinin type B receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
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. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 548.24 nM (pChEMBL 6.260000228881836)
Descriptors: MW 231.23, ALogP 2.86, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): COCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: RLIJZHBLLTYTKC-AVHZNCSWSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
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 TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 345.34, ALogP 0.31, HBA 6, HBD 1, PSA 128.43, QED 0.62
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 990 nM (pChEMBL 6)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
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 intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
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: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat cerebral cortex membrane Cholecystokinin type B receptor
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat cerebral cortex membrane Cholecystokinin type B receptor
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 723.83, ALogP 3.22, HBA 8, HBD 7, PSA 228.53, QED 0.07
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase 5a after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 305.42, ALogP 1.79, HBA 2, HBD 1, PSA 64.04, QED 0.88
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 429.56, ALogP 0.49, HBA 6, HBD 2, PSA 126.64, QED 0.68
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1
InChIKey: BBJIQUPJSOZDPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn-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): 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 = 9.4 nM (pChEMBL 8.029999732971191)
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 (short) by [3H]-spiperone displacement.
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): C[C@H]1C2Cc3ccc(N=C(c4ccccc4)c4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: NNCHBNDFXOMUBO-JLWDABTHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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 hog kidney renin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 772, ALogP 4.98, HBA 7, HBD 6, PSA 174.96, QED 0.09
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: Inhibition of human CA2 by carbon dioxide hydration
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
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: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity tested against Human CD45 Phosphatase (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.83, ALogP 8.71, HBA 2, HBD 1, PSA 9.23, QED 0.31
Compound (SMILES): CC(C)C(=O)c1ccc(O)c(O)c1
InChIKey: VDQLKIBLTMPAHI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 285.39, ALogP 2.97, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): C[C@H]1C2Cc3ccc(N4CCCCC4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: DINHVBGJVOAMBL-XHLMSTEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 298.43, ALogP 3.23, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): O=C1/C(=C/c2cccnc2)CCc2ccccc21
InChIKey: FQGOMCZTOHRVAC-GXDHUFHOSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki = 1 nM (pChEMBL 9)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 347.51, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.86
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 409.48, ALogP 0.39, HBA 6, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)cc1
InChIKey: WHIHGNHXGKVNNM-XLXODUMSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 390.57, ALogP 5.24, HBA 3, HBD 1, PSA 24.5, QED 0.73
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccncc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: KSTUAFOFLCIWRV-GDTQQENISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 347.51, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.86
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: Cell division control protein 45 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: O75419
Assay: Inhibitory activity tested against human cell division cycle 45-like 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.66, ALogP 6.86, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H](C(C)CCCCC#N)CC[C@]12C
InChIKey: HBOGBIAZEPOTOR-ICCWTQBXSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity tested against Human CD45 Phosphatase (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 417.68, ALogP 7.7, HBA 2, HBD 1, PSA 61.09, QED 0.33
Compound (SMILES): CC1(C)OC[C@@H]2O[C@@]3(C(=O)NS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: GBQAIAULXOPTMN-FLNNQWSLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase isolated from bovine lung microsome (bCA IV)
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 352.37, ALogP -1.3, HBA 8, HBD 2, PSA 135.41, QED 0.63
Compound (SMILES): O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: OUBCNLGXQFSTLU-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32755
Assay: Inhibition of Wistar rat liver cytosol HPPD using HPP as substrate assessed as reduction in O2 consumption
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.23, ALogP 2.73, HBA 5, HBD 0, PSA 94.35, QED 0.37
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4cccnc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OHSQUTOUXRPUSB-GDTQQENISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 347.51, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: FUZBDAGWGHASHR-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.92, ALogP 3.56, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: QBCMSAVCLXLVLP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COc1cc(C(=O)/C=C/c2cc(O)c(O)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: DRUCSFHPUMZHFZ-SNAWJCMRSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibitory activity against the dopamine beta hydroxylase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.33, ALogP 2.93, HBA 8, HBD 2, PSA 128.36, QED 0.25
Compound (SMILES): NS(=O)(=O)NCc1ccccc1
InChIKey: SYKLNLIUTCAYCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 186.24, ALogP -0.02, HBA 2, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: GOWRJXXUELPHCD-VOTSOKGWSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibitory activity against the dopamine beta hydroxylase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: PCPQHGBAGOWPLH-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 429.95, ALogP 3.58, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CCC[C@@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-RTBURBONSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61