lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N2CCN(Cc3cc4ccccc4o3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: MFQNJDNDSBFEGP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 416.45, ALogP 2.43, HBA 10, HBD 1, PSA 114.75, QED 0.47
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)cc1)[C@]2(F)C(=O)O
InChIKey: JMJOEJHKSMMCAT-ZNLHFFCSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 343.74, ALogP 1.45, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cc(Cl)cc(Cl)c1)[C@]2(F)C(=O)O
InChIKey: DHRMNPAJAIZSGW-ZNLHFFCSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ccc(O)cc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: BQBUKBOZDURTIG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 336.39, ALogP 2.18, HBA 4, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)CNC(CF)C3)cc1
InChIKey: FWEQVNUHWLTAQJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 365.39, ALogP 2.38, HBA 5, HBD 2, PSA 101.34, QED 0.63
Compound (SMILES): CCCC(=O)NCC1Cc2ccccc2Cc2ccc(OC)cc21
InChIKey: RJOKIMKAWKJMMB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human recombinant Melatonin receptor type 1 expressed in NIH3T3 cells
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 323.44, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC(=O)NCC1=Cc2ccccc2Cc2ccccc21
InChIKey: UIZZGNRSNBXWMP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human recombinant Melatonin receptor type 1 expressed in NIH3T3 cells
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 263.34, ALogP 3.27, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: RWFJHUJIZZGPBM-RTHQQOCOSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 827.89, ALogP -3.69, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O
InChIKey: XJLOBVHFZSAYKE-PXQJOHHUSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 786.84, ALogP -5.22, HBA 12, HBD 12, PSA 390.5, QED 0.04
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cccc(Cl)c1Cl)[C@]2(F)C(=O)O
InChIKey: HJAGDJXFCQXTFE-WJRHDCNNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): COc1ccc(Oc2nc(Oc3ccc(OC)cc3)nc(Oc3ccc(OC)cc3)n2)cc1
InChIKey: XWAUEFUZGGERAO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 447.45, ALogP 5.27, HBA 9, HBD 0, PSA 94.05, QED 0.34
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC(C)=O)cc4)CC3)c2c1
InChIKey: FCBAMQJWCNMMEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.54, ALogP 4.25, HBA 5, HBD 1, PSA 57.8, QED 0.33
Compound (SMILES): O=C(CO)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: KXXPMHOHUVPBCA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 338.4, ALogP 3.44, HBA 4, HBD 1, PSA 67.51, QED 0.87
Compound (SMILES): O=C(O)Cc1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: YMIYXLNOLHRFSQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by colorimetric assay
Measurement: IC50 > 530 nM (pChEMBL 6.276000022888184)
Descriptors: MW 338.4, ALogP 3.89, HBA 3, HBD 1, PSA 67.51, QED 0.92
Compound (SMILES): CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)N(C)C
InChIKey: YEBGRKHNXPEHRQ-CQJMVLFOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 552.67, ALogP 1.81, HBA 6, HBD 4, PSA 139.28, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZXEYYFFMECZFKH-WRTIUAHLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 645.76, ALogP 1.86, HBA 7, HBD 6, PSA 191.16, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: XWAVIXQZSTUJQI-WRTIUAHLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 645.76, ALogP 1.86, HBA 7, HBD 6, PSA 191.16, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1
InChIKey: YQHJGKKFSULFMC-WCJQXVFBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 581.67, ALogP 0.84, HBA 7, HBD 6, PSA 191.16, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: DRGKFBMUMVQMQF-KKASSDGMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 609.72, ALogP 1.1, HBA 7, HBD 6, PSA 191.16, QED 0.18
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(NC(C)=O)cc4)CC3)c2c1
InChIKey: BXMULCSTOJNWHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.56, ALogP 4.28, HBA 4, HBD 2, PSA 60.6, QED 0.53
Compound (SMILES): CC(C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C)N(C)C
InChIKey: BUZJMOVADKEUOX-CJQRPAJHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 548.73, ALogP 3.71, HBA 5, HBD 2, PSA 90.98, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C(CNC(C)=O)Cc1ccccc1C2
InChIKey: PQZZGTZTKGECDT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Antagonist activity at MT1 receptor (unknown origin) expressed in mouse NIH3T3 cells by [35S]GTPgammaS binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 295.38, ALogP 3.06, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CCC(=O)NCC1Cc2ccccc2Cc2ccc(OC)cc21
InChIKey: FRJHLFANQUOSEH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human recombinant Melatonin receptor type 1 expressed in NIH3T3 cells
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 309.41, ALogP 3.45, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): Nc1nc(N2CCN(Cc3ccco3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: HLCUBWZJFIYLEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 366.39, ALogP 1.28, HBA 10, HBD 1, PSA 114.75, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(CCNC(C)=O)Cc1ccccc1C2
InChIKey: TWMLCXWVBHGTFP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human recombinant Melatonin receptor type 1 expressed in NIH3T3 cells
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 309.41, ALogP 3.45, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CCC(=O)NCCN1c2ccccc2CCc2ccccc21
InChIKey: ZYICAXCKWFJFTA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human recombinant Melatonin receptor type 1 expressed in NIH3T3 cells
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 294.4, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccncc2)s1
InChIKey: ARPNQDUWOKVMLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 344.83, ALogP 4.5, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: SNKJNXWNWHNOMP-RTHQQOCOSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 827.89, ALogP -3.69, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): COc1ccc2c(c1)cc(C)n2C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: HVDSRKLOLQBRON-UHFFFAOYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 355.39, ALogP 3.67, HBA 6, HBD 0, PSA 58.92, QED 0.7
Compound (SMILES): Nc1nc(N2CCN(Cc3cscn3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: MZZGPNSBRUSHBV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 383.44, ALogP 1.14, HBA 11, HBD 1, PSA 114.5, QED 0.55
Compound (SMILES): Cc1ccc2nc(Cl)c(CN3CCN(c4nc(N)n5nc(-c6ccco6)nc5n4)CC3)cc2c1
InChIKey: DEOIHHHXSCJNBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.94, ALogP 3.19, HBA 10, HBD 1, PSA 114.5, QED 0.39
Compound (SMILES): Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1
InChIKey: MYUOYPFGZRVGQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 358.85, ALogP 4.8, HBA 5, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc(F)cc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: NGRSLGZVMQSKBE-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.38, ALogP 2.61, HBA 3, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): O=C(O)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: WLYNHDJDYSRMLO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 324.38, ALogP 3.96, HBA 3, HBD 1, PSA 67.51, QED 0.91
Compound (SMILES): NC(=O)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: SMUKGZNYMNKKJN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.39, ALogP 3.36, HBA 3, HBD 1, PSA 73.3, QED 0.92
Compound (SMILES): CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIKey: ANIKUQYMEBXPOG-QORCZRPOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 538.65, ALogP 1.47, HBA 6, HBD 5, PSA 148.07, QED 0.27
Compound (SMILES): O=C(O)c1ccc2sc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: CYADWWGCOSPMFG-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 340.44, ALogP 4.43, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: INUXSYXLUBCXCZ-RSYUGDCRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 561.68, ALogP 0.66, HBA 7, HBD 6, PSA 191.16, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: GZYDEORLFAWHGU-UXXDJHJKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 630.14, ALogP 1.36, HBA 7, HBD 6, PSA 191.16, QED 0.19
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(Cc1ccc(C)o1)C(=O)NC1CCCCC1
InChIKey: IRQZEYBHGZCGEZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone secretagogue receptor was determined using [125I]ghrelin
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 532.73, ALogP 5.82, HBA 4, HBD 2, PSA 81.58, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(CNC(C)=O)Cc1ccccc1C2=O
InChIKey: GYNOZPSXFYSBHX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human recombinant Melatonin receptor type 1 expressed in NIH3T3 cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 309.37, ALogP 2.7, HBA 3, HBD 1, PSA 55.4, QED 0.95
Compound (SMILES): Nc1nc(N2CCN(CCc3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: RURZARDIRFARHK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.45, ALogP 1.73, HBA 9, HBD 1, PSA 101.61, QED 0.55
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cccc(Br)c1)[C@]2(F)C(=O)O
InChIKey: OSCHZQSIVVTLIF-ZNLHFFCSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 388.19, ALogP 1.56, HBA 4, HBD 3, PSA 109.85, QED 0.71
Compound (SMILES): Cc1cccc(CO[C@@H]2C[C@@H]3[C@H]([C@]2(N)C(=O)O)[C@@]3(F)C(=O)O)c1
InChIKey: FPWYCOGRDSFHML-POPZOMSYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 323.32, ALogP 1.1, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C(=O)NCc1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DGRIKUBKESWIOD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone secretagogue receptor was determined using [125I]ghrelin
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 558.67, ALogP 6.19, HBA 3, HBD 2, PSA 68.44, QED 0.21
Compound (SMILES): Nc1nc(N2CCN(Cc3c[nH]cn3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: QJFWMJZCPRJEQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 366.39, ALogP 0.41, HBA 10, HBD 2, PSA 130.29, QED 0.53
Compound (SMILES): CC(=O)NCCC1Cc2ccccc2Cc2ccccc21
InChIKey: JGMUXRQDSLLLFE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human recombinant Melatonin receptor type 1 expressed in NIH3T3 cells
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 279.38, ALogP 3.44, HBA 1, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2c1
InChIKey: UZJVBXKFBQNDTQ-UHFFFAOYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 341.36, ALogP 3.43, HBA 5, HBD 1, PSA 69.78, QED 0.7
Compound (SMILES): Nc1nc(N2CCN(Cc3ccsc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: OFEHHNZWWNPGAN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.45, ALogP 1.75, HBA 10, HBD 1, PSA 101.61, QED 0.57
Compound (SMILES): CSc1sccc1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: SQYCMFDPNZUWLY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.55, ALogP 2.47, HBA 11, HBD 1, PSA 101.61, QED 0.48
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)cc1Cl)[C@]2(F)C(=O)O
InChIKey: QJWWGXLPGFOGNJ-YUVXLREMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): Nc1nc(N2CCN(Cc3csnn3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: RJORFDZLKBGWOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 384.43, ALogP 0.54, HBA 12, HBD 1, PSA 127.39, QED 0.53
Compound (SMILES): Nc1nc(N2CCN(Cc3cc4ccccc4nc3Cl)CC2)nc2nc(-c3ccco3)nn12
InChIKey: BFHTYTKAGXGUKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.92, ALogP 2.89, HBA 10, HBD 1, PSA 114.5, QED 0.4
Compound (SMILES): O=C(O)C(=O)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: PRIGHHNDCZSRTA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 352.39, ALogP 3.53, HBA 4, HBD 1, PSA 84.58, QED 0.67
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ONYSDGJBRDRMGJ-NBBGBEJASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 609.72, ALogP 1.1, HBA 7, HBD 6, PSA 191.16, QED 0.18
Compound (SMILES): N#Cc1ccc2sc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: AYLZLUIAGWILQY-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by colorimetric assay
Measurement: IC50 > 530 nM (pChEMBL 6.276000022888184)
Descriptors: MW 321.45, ALogP 4.6, HBA 3, HBD 0, PSA 40.86, QED 0.77
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1
InChIKey: DLAOGKDWAZOHKZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone secretagogue receptor was determined using [125I]ghrelin
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 574.77, ALogP 6.06, HBA 5, HBD 2, PSA 86.9, QED 0.24
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc(CN2CCCCC2)o1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: CICRDRMVDOMYPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 540.72, ALogP 5.38, HBA 5, HBD 1, PSA 69.03, QED 0.39
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: KXEAUEVTGUREDR-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 330.43, ALogP 1.38, HBA 4, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): O=Cc1ccco1
InChIKey: HYBBIBNJHNGZAN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 96.08, ALogP 1.09, HBA 2, HBD 0, PSA 30.21, QED 0.49
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccccc1-c1ccccc1)[C@]2(F)C(=O)O
InChIKey: PQQUZBSXONTSIT-ZUKOONMSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 385.39, ALogP 2.46, HBA 4, HBD 3, PSA 109.85, QED 0.7
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)nc2n2cncc12
InChIKey: PUNYTBZWCMNSRO-AWEZNQCLSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Cyclin-dependent kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.91, ALogP 3.78, HBA 7, HBD 2, PSA 70.38, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2cn(-c3ccccn3)nn2)c1
InChIKey: PGPZJLCKPQQOJR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): N#Cc1cccc(-n2cc(-c3ccccn3)nn2)c1
InChIKey: NUAUHFOOUOUZDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CC=C(c4ccc(O)cc4)CC3)c2c1
InChIKey: SSHZMSUPVHRNNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 376.5, ALogP 4.99, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(-c3ccccc3)cc1)[C@]2(F)C(=O)O
InChIKey: RQZABZUTZSTTGD-ZUKOONMSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 385.39, ALogP 2.46, HBA 4, HBD 3, PSA 109.85, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2ncn(-c3ccccn3)n2)c1
InChIKey: WCSKMYJKMYMTMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1
InChIKey: WFRLFWGASBLYTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibitory activity against Fgr kinase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 373.87, ALogP 4.51, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CCC(c4ccccc4)CC3)c2c1
InChIKey: DOWRAWDUVGYWFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 348.49, ALogP 5.08, HBA 2, HBD 2, PSA 39.26, QED 0.61
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cccc(Oc3ccccc3)c1)[C@]2(F)C(=O)O
InChIKey: HNMYCSRCDSCLRO-ZUKOONMSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.39, ALogP 2.59, HBA 5, HBD 3, PSA 119.08, QED 0.65
Compound (SMILES): Nc1nc(-c2nccs2)c(-c2ccnc3ccccc23)s1
InChIKey: JHZIIPPDVRVCNU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.783-1.764)
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 310.41, ALogP 4.06, HBA 6, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): Nc1nc(-c2ccc(Cl)cn2)c(-c2ccnc3ccccc23)s1
InChIKey: BOHDYJHDPYIUSH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.864-3.661)
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 338.82, ALogP 4.66, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccnc2)s1
InChIKey: WCBCZRZYPOPLAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 344.83, ALogP 4.5, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cccc(C(F)(F)F)c1)[C@]2(F)C(=O)O
InChIKey: RDVSARZWUJFDKS-ZNLHFFCSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 377.29, ALogP 1.82, HBA 4, HBD 3, PSA 109.85, QED 0.68
Compound (SMILES): Cc1cccc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
InChIKey: XGXWRGOYVJXPFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 358.85, ALogP 4.8, HBA 5, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cc(Cl)ccc1Cl)[C@]2(F)C(=O)O
InChIKey: OTFAVLWPASEDDS-YUVXLREMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1c(Cl)cccc1Cl)[C@]2(F)C(=O)O
InChIKey: VZBCPNCHMOSDRD-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): Cc1ccc2nccc(-c3sc(N)nc3-c3ccccn3)c2n1
InChIKey: QXPCZCMDSKNVRW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.180-0.790)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 319.39, ALogP 3.71, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cccc(C(=O)O)c1)[C@]2(F)C(=O)O
InChIKey: TZPLLPRZYXZFFM-KUTPLIDGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 353.3, ALogP 0.49, HBA 5, HBD 4, PSA 147.15, QED 0.58
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: SFBKDHYVEYRHRK-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 300.4, ALogP 1.75, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CCOCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: MYKBAIMYROWABI-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 316.4, ALogP 0.99, HBA 4, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2cn(-c3ccccn3)cn2)c1
InChIKey: IVWWFFMAUZALFG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.27, ALogP 2.81, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): N#Cc1cccc(-n2cnc(-c3ccccn3)c2)c1
InChIKey: WFXSTBNPVNZJHP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 246.27, ALogP 2.81, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): O=Cc1ccc(CO)o1
InChIKey: NOEGNKMFWQHSLB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 126.11, ALogP 0.58, HBA 3, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): Nc1nc(-c2cccc(Cl)c2)c(-c2ccc3ncccc3n2)s1
InChIKey: JVXFJMXCRSAZFH-UHFFFAOYSA-N
Target: Cell division control protein 28, putative (SINGLE PROTEIN), Cryptosporidium parvum (strain Iowa II)
UniProt: A3FPL9
Assay: Inhibition of Cryptosporidium parvum Iowa II cell division control protein 28
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 4.66, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1cc(C)nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
InChIKey: LMFMPTPURHABEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.87, ALogP 4.51, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cccc(-c3ccccc3)c1)[C@]2(F)C(=O)O
InChIKey: KOLGCNQTLGUKEE-ZUKOONMSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 9.34 nM (pChEMBL 8.029999732971191)
Descriptors: MW 385.39, ALogP 2.46, HBA 4, HBD 3, PSA 109.85, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2cnn(-c3ccccn3)n2)c1
InChIKey: SCQACYJRFBVXLW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): N#Cc1cccc(-n2ncc(-c3ccccn3)n2)c1
InChIKey: KVAVDXIKDLLDAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): COc1ccc(C2=CCN(CCCCc3c[nH]c4ccc(OC)cc34)CC2)cc1
InChIKey: CIRIBUYXUVMNIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 390.53, ALogP 5.3, HBA 3, HBD 1, PSA 37.49, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CC=C(c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: UNWPOGGIFDUAHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.51, ALogP 5.02, HBA 4, HBD 1, PSA 46.72, QED 0.56
Compound (SMILES): COc1cccc(CO[C@@H]2C[C@@H]3[C@H]([C@]2(N)C(=O)O)[C@@]3(F)C(=O)O)c1
InChIKey: REPVATYTKOIVTK-POPZOMSYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 339.32, ALogP 0.81, HBA 5, HBD 3, PSA 119.08, QED 0.7
Compound (SMILES): N#Cc1cccc(-n2cnc(-c3ccccn3)n2)c1
InChIKey: WTABOJQYURJHSB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2nnn(-c3ccccn3)n2)c1
InChIKey: GHRSDAGWCBAULR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 248.25, ALogP 1.6, HBA 6, HBD 0, PSA 80.28, QED 0.69
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: HUPROOXJTZKFAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 349.48, ALogP 4.02, HBA 3, HBD 2, PSA 42.5, QED 0.66
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CCCCN3CCC(c4ccccc4)CC3)c2c1
InChIKey: ATHPTSAHKOYGIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.53, ALogP 5.16, HBA 3, HBD 1, PSA 45.33, QED 0.45
Compound (SMILES): Nc1nc(-c2ccccn2)c(-c2cccc3ccccc23)s1
InChIKey: FBRYPDFBOXDMJY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (5.326-22.574)
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 303.39, ALogP 4.61, HBA 4, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): Nc1nc(-c2ccccn2)c(-c2ccc3ccccc3n2)s1
InChIKey: XYMCAGVJYOESBU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (1.375-9.154)
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.38, ALogP 4, HBA 5, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): N#Cc1cccc(CO[C@@H]2C[C@@H]3[C@H]([C@]2(N)C(=O)O)[C@@]3(F)C(=O)O)c1
InChIKey: NFXNSDBWEJVJTC-POPZOMSYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 334.3, ALogP 0.67, HBA 5, HBD 3, PSA 133.64, QED 0.72
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(F)c1)[C@]2(F)C(=O)O
InChIKey: BBANVACNTZLDHJ-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.73, ALogP 1.59, HBA 4, HBD 3, PSA 109.85, QED 0.73
Compound (SMILES): N#Cc1cccc(-n2cc(-c3ccccn3)cn2)c1
InChIKey: SLFBHONCPFNHGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 246.27, ALogP 2.81, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): COCCOc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OC)cc34)CC2)cc1
InChIKey: IOGBAZGWYGPULK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.58, ALogP 4.35, HBA 5, HBD 1, PSA 49.96, QED 0.45
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC(=O)C(C)(C)C)cc4)CC3)c2c1
InChIKey: NVUYURVDDUMVRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 463.62, ALogP 5.27, HBA 5, HBD 1, PSA 57.8, QED 0.28
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: CINVAGCQZHMSDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 420.51, ALogP 3.14, HBA 5, HBD 2, PSA 83.82, QED 0.57
Compound (SMILES): FC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: QAZNLJCWSKKTPV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki > 31600 nM (pChEMBL 4.5)
Descriptors: MW 500.41, ALogP 6.63, HBA 6, HBD 1, PSA 68, QED 0.28
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3ccccc3)nn2n1
InChIKey: UBHNWOSNJZLRHM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 480.88, ALogP 6.58, HBA 6, HBD 1, PSA 68, QED 0.31
Compound (SMILES): CCOc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC)cc4)CC3)c2c1
InChIKey: GPUAJZMBIFTLOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.56, ALogP 4.72, HBA 4, HBD 1, PSA 40.73, QED 0.52
Compound (SMILES): CCOCCOCCOc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c1C#N
InChIKey: ZSUFDIUGZONWRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 533.67, ALogP 3.72, HBA 7, HBD 2, PSA 116.84, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)cc4)CC3)c2c1
InChIKey: QZPJXIWUORTZLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.5, ALogP 4.03, HBA 4, HBD 2, PSA 51.73, QED 0.61
Compound (SMILES): O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: JPOCGVCFCLUQHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.52, ALogP 3.78, HBA 5, HBD 2, PSA 78.03, QED 0.55
Compound (SMILES): COc1cc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)ccc1C#N
InChIKey: YGUNLDOGPIFBCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.53, ALogP 4.06, HBA 5, HBD 1, PSA 79.08, QED 0.59
Compound (SMILES): c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c2c1
InChIKey: WIIIHAKKVLVGJX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 2906.3 nM (pChEMBL 5.539999961853027)
Descriptors: MW 346.35, ALogP 2.7, HBA 8, HBD 1, PSA 86.46, QED 0.61
Compound (SMILES): Fc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1F
InChIKey: BLZGDFUGFILBJG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 324.29, ALogP 3.21, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): Fc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: AMIPACMJPDEFPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A expressed in CHO cell membranes assessed as increase in [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.48, ALogP 4.18, HBA 4, HBD 1, PSA 40.73, QED 0.64
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: XBNXSLUDGIRCOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 402.5, ALogP 3.91, HBA 5, HBD 1, PSA 64.52, QED 0.63
Compound (SMILES): O=S(=O)(NCCCC(F)(F)F)c1ccc2c(c1)CNC(CF)C2
InChIKey: QRUNIUWKRWSMKL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 354.37, ALogP 2.29, HBA 3, HBD 2, PSA 58.2, QED 0.61