lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(c2ccccc2)CC1)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: OKBCQVXLHZLMAA-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase in cell free system
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 335.45, ALogP 3.51, HBA 2, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C/C=C/c2ccccc2)CC3)c1
InChIKey: SXKIHLPEUDLQGT-COPXMSODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 333.48, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C/C=C/c2ccccc2)CC3)c1
InChIKey: SXKIHLPEUDLQGT-OSKDUBLUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.48, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C/C=C\c2ccccc2)CC3)c1
InChIKey: SXKIHLPEUDLQGT-UHIGXLHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 333.48, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C/C=C\c2ccccc2)CC3)c1
InChIKey: SXKIHLPEUDLQGT-AHVZZWSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 333.48, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C[C@@H]2C[C@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-NKLOVNSTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C[C@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-NRGKQQJVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C[C@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-KSLSOLTPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C[C@@H]2C[C@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-IXLCJGDWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C[C@@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-IYRWTZQVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C[C@H]2C[C@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-WYQCVQSYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C[C@H]2C[C@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-VIEYARBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C[C@@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-XJAGKKIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): COc1cc(NC(=O)c2nccs2)ccc1NC(=O)c1ccccc1Cl
InChIKey: JXIFIARMNWESKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 387.85, ALogP 4.31, HBA 5, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2cscn2)ccc1NC(=O)c1ccccc1Cl
InChIKey: XMPKEIYDTXWNTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 387.85, ALogP 4.31, HBA 5, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccccc1Cl
InChIKey: RZZCVJKQCRSTKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 381.82, ALogP 4.25, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): COc1cc(NC(=O)c2cnccn2)ccc1NC(=O)c1ccccc1Cl
InChIKey: BGCVQXIDOHQTKF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.81, ALogP 3.64, HBA 5, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): COc1cc(NC(=O)c2ccncn2)ccc1NC(=O)c1ccccc1Cl
InChIKey: GZPRAHBIWSNPMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.81, ALogP 3.64, HBA 5, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): COc1cc(NC(=O)C2CCCCC2)ccc1NC(=O)c1ccccc1Cl
InChIKey: SRWWMRVOWRSOIO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 386.88, ALogP 5.12, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2Cl)c(Cl)c1)c1ccccn1
InChIKey: MTELUFOIWGSEFF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.24, ALogP 4.89, HBA 3, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2Cl)c(C(F)(F)F)c1)c1ccccn1
InChIKey: VOEOWZAMUAVMLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 419.79, ALogP 5.26, HBA 3, HBD 2, PSA 71.09, QED 0.61
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2Cl)cc1)c1ccccn1
InChIKey: VJFWRFGZHPTJHT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 351.79, ALogP 4.24, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2Cl)c(F)c1)c1ccccn1
InChIKey: NYDUFWZZLKDRLO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 369.78, ALogP 4.38, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccn2)cc1Cl
InChIKey: XEMDSKDWZPOTOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 365.82, ALogP 4.55, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CCCCC2)c(Cl)c1)c1ccccn1
InChIKey: MOHJKAQWWJTSHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 357.84, ALogP 4.51, HBA 3, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1Cl)c1ccccc1
InChIKey: VFSSAQRKQCJMGA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 351.79, ALogP 4.24, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccc(F)cc2Cl)c(Cl)c1)c1ccccn1
InChIKey: IUDNWUABFDZWBF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.23, ALogP 5.03, HBA 3, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2ccccn2)cc1Cl
InChIKey: RYHBADLCPQPWTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 317.78, ALogP 3.58, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2F)c(Cl)c1)c1ccccn1
InChIKey: QZSQUSWYSVWWGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 369.78, ALogP 4.38, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(ccn2C(=O)c2ccc(F)cc2Cl)c1)c1ccccn1
InChIKey: AOFDTVQSPBZZNQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 393.81, ALogP 4.77, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)n1ccc2cc(NC(=O)c3ccccn3)ccc21
InChIKey: GQRLDCRWANUDSO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 371.4, ALogP 3.99, HBA 5, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: LRKSQSVZHOKSFQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 509.61, ALogP 2.46, HBA 7, HBD 1, PSA 126.56, QED 0.44
Compound (SMILES): CCN1CCN(C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(C(=O)NC(c2ccccc2)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIKey: ONNYGSDGKIXMFO-QQYHBAQNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-Bir3 domain by NMR titration
Measurement: Kd = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 493.65, ALogP 1.91, HBA 5, HBD 3, PSA 107.77, QED 0.49
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1
InChIKey: IOSUGCLQHJKTCK-NDENLUEZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 527, ALogP 3.3, HBA 8, HBD 1, PSA 107.19, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(Cl)cc1
InChIKey: XSQDEOJNULNBPG-UNOMPAQXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of recombinant HePTP expressed in Escherichia coli
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 512.97, ALogP 2.92, HBA 8, HBD 1, PSA 107.19, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(SC)cc1
InChIKey: RAHUOJTWCHPLKH-MOSHPQCFSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant VHR expressed in Escherichia coli
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 524.62, ALogP 2.98, HBA 9, HBD 1, PSA 107.19, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)c(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccccc1Cl
InChIKey: CTJIZFFMITUMOP-NDENLUEZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant VHR expressed in Escherichia coli
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 557.02, ALogP 3.23, HBA 9, HBD 1, PSA 116.42, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1cccc(OC)c1
InChIKey: CNNXBNAKPOIAQM-NDENLUEZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant VHR expressed in Escherichia coli
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 508.55, ALogP 2.27, HBA 9, HBD 1, PSA 116.42, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2C1c1cccs1
InChIKey: AWUJQOHTFHUCKE-PDGQHHTCSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant VHR expressed in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.6, ALogP 2.89, HBA 10, HBD 0, PSA 88.35, QED 0.46
Compound (SMILES): NCC1CCP(=O)(O)C1
InChIKey: RETRGCNAQIHBAY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human recombinant GABAc rho-1 receptor expressed in Xenopus laevis oocytes assessed as inhibition of GABA-induced current by two electrode voltage clamp technique
Measurement: IC50 = 19910 nM (pChEMBL 4.699999809265137)
Descriptors: MW 149.13, ALogP 0.24, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): N=C(N)NC1CCP(=O)(O)C1
InChIKey: HIQIZJHIJZMJSJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human recombinant GABAc rho-1 receptor expressed in Xenopus laevis oocytes assessed as inhibition of GABA-induced current by two electrode voltage clamp technique
Measurement: IC50 = 29740 nM (pChEMBL 4.53000020980835)
Descriptors: MW 177.14, ALogP -0.49, HBA 2, HBD 4, PSA 99.2, QED 0.25
Compound (SMILES): Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCCF)CC3
InChIKey: VAURMGBDDSMOJD-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 297.37, ALogP 3.87, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: RONFPASSWXANLI-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.45, ALogP 4.37, HBA 4, HBD 2, PSA 52.93, QED 0.58
Compound (SMILES): CCCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BVBIAGFWBHXIBM-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 357.43, ALogP 3.98, HBA 4, HBD 2, PSA 52.93, QED 0.8
Compound (SMILES): CCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: WFXYNLKNMYICFR-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 357.43, ALogP 3.98, HBA 4, HBD 2, PSA 52.93, QED 0.63
Compound (SMILES): CCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XPFXYWKICZQNES-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 343.4, ALogP 3.59, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): CN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: SMRWXTZCUTYMQO-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 343.4, ALogP 3.59, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): CN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: MMZBXOUZUBNDST-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 329.37, ALogP 3.2, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): CCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: FVKWMLJXSQTSBS-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 355.45, ALogP 4.66, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): CCCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: SWSVYEJPIAYSGL-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 341.43, ALogP 4.27, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: LODBNYQJHVOXNX-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 341.43, ALogP 4.27, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): CCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: ZAJYDMAAHSFWGH-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 327.4, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CCc2cc(OCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: FOMVFMMGQCMSQQ-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 313.37, ALogP 3.49, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): Oc1cccc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)c1
InChIKey: BQMIYSBHFVDQPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 399.45, ALogP 3.98, HBA 7, HBD 2, PSA 83.4, QED 0.54
Compound (SMILES): c1cncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)c1
InChIKey: DSFFUGFEBSCYPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 384.44, ALogP 3.67, HBA 7, HBD 1, PSA 76.06, QED 0.58
Compound (SMILES): Nc1ccc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIKey: TXJGVISTPOEKKX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 399.46, ALogP 3.25, HBA 8, HBD 2, PSA 102.08, QED 0.54
Compound (SMILES): c1ccc2ncc(Nc3cc(-c4cnccn4)nc(N4CCOCC4)n3)cc2c1
InChIKey: RPVDBMPBQDMVTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 385.43, ALogP 3.06, HBA 8, HBD 1, PSA 88.95, QED 0.57
Compound (SMILES): Nc1cnc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIKey: GTSVWFMEUUHFOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 400.45, ALogP 2.64, HBA 9, HBD 2, PSA 114.97, QED 0.53
Compound (SMILES): c1ccc2ncc(Nc3cc(-c4cncnc4)nc(N4CCOCC4)n3)cc2c1
InChIKey: GPIDKJCWNJVPJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.43, ALogP 3.06, HBA 8, HBD 1, PSA 88.95, QED 0.57
Compound (SMILES): Nc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIKey: LICCCQJZOPRJSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.45, ALogP 2.64, HBA 9, HBD 2, PSA 114.97, QED 0.53
Compound (SMILES): CNc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIKey: JIPRSFBAFUWPLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.47, ALogP 3.1, HBA 9, HBD 2, PSA 100.98, QED 0.51
Compound (SMILES): Nc1ncc(-c2cc(Nc3ccc(Oc4ccccc4)nc3)nc(N3CCOCC3)n2)cn1
InChIKey: JCCMMGYLXXXXQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.48, ALogP 3.28, HBA 10, HBD 2, PSA 124.2, QED 0.46
Compound (SMILES): CN1CCC(Oc2ccc(Nc3cc(-c4cnc(N)nc4)nc(N4CCOCC4)n3)cn2)CC1
InChIKey: MOESDIGJHZXWDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.55, ALogP 1.96, HBA 11, HBD 2, PSA 127.44, QED 0.56
Compound (SMILES): COc1ccc(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)cn1
InChIKey: XZTYTIOLZIKUJR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 380.41, ALogP 1.5, HBA 10, HBD 2, PSA 124.2, QED 0.67
Compound (SMILES): Nc1ncc(-c2cc(NC3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: RNQKMWDKLIRSBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.42, ALogP 0.94, HBA 9, HBD 2, PSA 111.31, QED 0.83
Compound (SMILES): Nc1ncc(-c2ccnc(N3CCOCC3)n2)cn1
InChIKey: WCSNDONKXWSCEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 258.29, ALogP 0.35, HBA 7, HBD 1, PSA 90.05, QED 0.83
Compound (SMILES): CCCC(=O)NO
InChIKey: CCBCHURBDSNSTJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 103.12, ALogP 0.29, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: PACYBDDVWCBGOG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 515.64, ALogP 2.52, HBA 8, HBD 1, PSA 126.56, QED 0.43
Compound (SMILES): CC(C)(C)Cc1c[nH]c(C(C)(O)Cc2ccc(-c3ccc(F)cn3)cc2)n1
InChIKey: WFOBNYAVMIYRCG-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as induction of intracellular calcium mobilization by aequorin bioluminescence assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 367.47, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): CC(C)(C)Cc1c[nH]c(CC(C)(O)c2ccc(-c3ccc(F)cn3)cc2)n1
InChIKey: SQDJZWNPXIGNRP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as induction of intracellular calcium mobilization by aequorin bioluminescence assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 367.47, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): CC(C)(C)Cc1c[nH]c(CC(C)(O)c2ccc(-n3cccn3)cc2)n1
InChIKey: DLQVEFMBHFLTJU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as induction of intracellular calcium mobilization by aequorin bioluminescence assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 338.45, ALogP 3.63, HBA 4, HBD 2, PSA 66.73, QED 0.75
Compound (SMILES): CC(O)(Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)c1ccc(-n2cccn2)cc1
InChIKey: CTSDNKLOMIVPNV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as induction of intracellular calcium mobilization by aequorin bioluminescence assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.41, ALogP 3.93, HBA 4, HBD 2, PSA 66.73, QED 0.67
Compound (SMILES): O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
InChIKey: UJINBEQCDMOAHM-SFHVURJKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as induction of intracellular calcium mobilization by aequorin bioluminescence assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 444.38, ALogP 4.47, HBA 4, HBD 2, PSA 66.73, QED 0.55
Compound (SMILES): NC(=O)C[S@+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35,428 from wild type human DAT expressed in COS7 cell membranes incubated for >90 mins by radioligand binding assay
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): NC(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: TZBPRPRBMCXUQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain membranes
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.25, ALogP 4.3, HBA 2, HBD 1, PSA 43.09, QED 0.89
Compound (SMILES): NC(=O)CSC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: VQDHOYFDFLRELQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain membranes
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 415.15, ALogP 4.52, HBA 2, HBD 1, PSA 43.09, QED 0.78
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: YEAQNUMCWMRYMU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 309.34, ALogP 2.29, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: ACDRNJRHWLTNFB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain membranes
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 342.25, ALogP 3.32, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: SPLGURPNEXDJQD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain membranes
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 431.15, ALogP 3.54, HBA 2, HBD 1, PSA 66.15, QED 0.74
Compound (SMILES): CN(C)C(=O)CSC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: NLRWOEZSKHEPLZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain membranes
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 321.39, ALogP 3.88, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN(C)C(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: MMXMBYOYABEQHL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain membranes
Measurement: Ki = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 354.3, ALogP 4.9, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CN(C)C(=O)CSC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: YBEMCESPHIGIAC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain membranes
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 443.2, ALogP 5.12, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CN(C)C(=O)C[S+]([O-])C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: DCLSCDCSQMQJAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain membranes
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.3, ALogP 3.92, HBA 2, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): CN(C)C(=O)C[S+]([O-])C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: JZOQXIFAZOEDKC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain membranes
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.2, ALogP 4.14, HBA 2, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): CNC(=O)C[S+]([O-])C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: KUSZYZFKQFZZFL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain membranes
Measurement: Ki = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 445.18, ALogP 3.8, HBA 2, HBD 1, PSA 52.16, QED 0.71
Compound (SMILES): [O-][S+](CCNCCCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: QCMUGORVKCWDCX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 377.55, ALogP 4.75, HBA 2, HBD 1, PSA 35.09, QED 0.41
Compound (SMILES): CN(C)CC[S+]([O-])C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: FYIWAHGCHKFPFG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain membranes
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 356.32, ALogP 4.39, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NHCZEDDUCRWXKT-CJKZIAQFSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR1 after 2 hrs
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 889.02, ALogP -3.85, HBA 12, HBD 13, PSA 383.45, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-RNJMTYCLSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor F/Y7.35A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCCCCCNC(=O)c1cc2ccccc2c(-c2ccccc2I)n1)[C@@H]3C
InChIKey: PVWCMIJTSJWBGS-LRXCWFLPSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to PBR
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 990, ALogP 12.25, HBA 6, HBD 4, PSA 145.52, QED 0.06
Compound (SMILES): N#CN1CCC(CCc2ccccc2)C1
InChIKey: OWHQGUFRPCWXJH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 200.29, ALogP 2.42, HBA 2, HBD 0, PSA 27.03, QED 0.7
Compound (SMILES): N#CN1CCCC(CCc2ccccc2)C1
InChIKey: DGBNMHOKWPUFOV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 214.31, ALogP 2.81, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): N#CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1
InChIKey: FXILBKWGQQHVJE-JTQLQIEISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 251.31, ALogP 0.52, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)c2ccccc2)C1
InChIKey: FXILBKWGQQHVJE-SNVBAGLBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 251.31, ALogP 0.52, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(F)cc2)C1
InChIKey: MWHXRJQRAIXADX-LLVKDONJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 233.25, ALogP 1.11, HBA 3, HBD 1, PSA 56.13, QED 0.78
Compound (SMILES): N#CN1CC[C@@H](NC(=O)Nc2ccccc2)C1
InChIKey: ORYZNHBPJFZGJG-LLVKDONJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 230.27, ALogP 1.36, HBA 3, HBD 2, PSA 68.16, QED 0.75
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)C1
InChIKey: XCTNQGKKNUPDFM-SNVBAGLBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 330.21, ALogP 1.28, HBA 4, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCN(C#N)C2)c1
InChIKey: SRQKADSCZJGWOI-SNVBAGLBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 311.36, ALogP 0.54, HBA 6, HBD 1, PSA 91.66, QED 0.8
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)C1
InChIKey: MPJZWOZVGUFRSZ-SECBINFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.1, ALogP 2.05, HBA 4, HBD 1, PSA 73.2, QED 0.78
Compound (SMILES): O=CN1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)C1
InChIKey: ZWRWGKYOVIYWBQ-SNVBAGLBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.21, ALogP 0.96, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)C1
InChIKey: DCDJYOKHGSLWKA-GFCCVEGCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.31, ALogP 2.74, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): C[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(Br)c2)CN1C#N
InChIKey: ORFRHRXPOJVPSF-MWLCHTKSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.23, ALogP 1.67, HBA 4, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@@H](C)N(C#N)C2)c1
InChIKey: OBODFDBEYMKZMM-GHMZBOCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.39, ALogP 0.93, HBA 6, HBD 1, PSA 91.66, QED 0.81
Compound (SMILES): C[C@H]1C[C@@H](NS(=O)(=O)c2cccc(Br)c2)CN1C#N
InChIKey: ORFRHRXPOJVPSF-GXSJLCMTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.23, ALogP 1.67, HBA 4, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](C)N(C#N)C2)c1
InChIKey: OBODFDBEYMKZMM-WDEREUQCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 325.39, ALogP 0.93, HBA 6, HBD 1, PSA 91.66, QED 0.81
Compound (SMILES): C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N
InChIKey: XOGLUHPWGGYHRM-WCBMZHEXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 1 hr
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.13, ALogP 2.43, HBA 4, HBD 1, PSA 73.2, QED 0.76
Compound (SMILES): C[C@@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: UQSFUQLWOVFBKX-CZDOKNLBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II by spectrophotometry at pH 7.5
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 318.35, ALogP -1.43, HBA 7, HBD 5, PSA 142.11, QED 0.46
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)ccc3c2)cc1
InChIKey: SZUHDKKQQZPOGX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 533.41, ALogP 8.26, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)ccnc3c2)cc1
InChIKey: SVXAZCILJKAYBJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 533.41, ALogP 8.26, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cc(C(=O)O)cnc3c2)cc1
InChIKey: GGUUMPOAWHDGTB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 533.41, ALogP 8.26, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cc(C(=O)O)ncc3c2)cc1
InChIKey: ROJOQLBAMYTRQQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 533.41, ALogP 8.26, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)nccc3c2)cc1
InChIKey: BXPOPJDCYZQYJQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 533.41, ALogP 8.26, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): Cc1nc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: RSLAFOLGPJPGON-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 548.43, ALogP 7.97, HBA 6, HBD 1, PSA 98.34, QED 0.22