lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCOc1ccc(Cl)c2c1CC(=O)N2)Cc1ccccc1
InChIKey: KNYXWJRBLXUOLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 330.81, ALogP 3.35, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CC(=O)NCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: KKBXHTGRDPDXTC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.61, ALogP 3.96, HBA 4, HBD 1, PSA 78.95, QED 0.55
Compound (SMILES): O=C(NC[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: BNMRZXAWYGJIEE-HNAYVOBHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 534.52, ALogP 2.77, HBA 8, HBD 7, PSA 193.49, QED 0.21
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: ZOGSVRRXRLSQNC-HNAYVOBHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 535.51, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.18
Compound (SMILES): CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1)CC(=O)[O-].[Li+]
InChIKey: FTJMZXQIRZCGSY-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.36, ALogP 4.37, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1)CC(=O)[O-].[Li+]
InChIKey: RPKHDTZRQIRJJI-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.81, ALogP 4.89, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CN(CCC(Oc1cccc(C(F)(F)F)c1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: SBRKUAKJVHCVID-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.37, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIKey: SAADBVWGJQAEFS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.89, ALogP 4, HBA 3, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)[C@@H](Cc1ccccc1)C(N)=O)n1nnnc1[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN.O=C(O)C(F)(F)F
InChIKey: CGDCEFKPUWXLAY-RQWUYHMCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was tested for its binding affinity towards Cholecystokinin type A receptor in pancreatic membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 617.71, ALogP 1.55, HBA 9, HBD 6, PSA 224, QED 0.1
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(N)=O)n1nnnc1[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: OVMNAXBLERRQJY-PEBYJJCOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was tested for its binding affinity towards Cholecystokinin type A receptor in pancreatic membranes
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 750.9, ALogP 5.66, HBA 10, HBD 4, PSA 196.21, QED 0.08
Compound (SMILES): CCCC[C@H](N/C=C/[C@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TWCVWCJARGWXML-QLEUBDALSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for its binding affinity towards Cholecystokinin type B receptor in cortical membranes (CNS)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 687.84, ALogP 4.11, HBA 7, HBD 6, PSA 188.95, QED 0.12
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCCCc1ccoc1)OS(=O)(=O)O
InChIKey: RDPFYUHFTUBDDI-MKWDMZHOSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 438.63, ALogP 6.37, HBA 4, HBD 1, PSA 76.74, QED 0.28
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCCC2CCCCC2)CC1
InChIKey: NHECUYJWUCKGPW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 327.51, ALogP 5.26, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PIEJTTMHOPAZIA-ZQWQDMLBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 847.97, ALogP 4.01, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WGMXSENKXQGDGQ-ZQWQDMLBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 847.97, ALogP 4.01, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QJQQPZALZJMQMW-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 832.01, ALogP 3.91, HBA 8, HBD 8, PSA 250.91, QED 0.07
Compound (SMILES): CN(C)C(=O)c1oc2ccccc2c1CC(C)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: DVHBFKHWEWARFA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 571.72, ALogP 5.35, HBA 5, HBD 2, PSA 100.88, QED 0.36
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OCc1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OVJZHEDXGAPGDA-XMSQKQJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 507.5, ALogP 3.31, HBA 8, HBD 6, PSA 173.62, QED 0.25
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1NC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: STEGBXHZVWLLAP-IAGOWNOFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 521.48, ALogP 0.94, HBA 9, HBD 8, PSA 205.52, QED 0.21
Compound (SMILES): O=S(=O)(O)OC(CCc1ccccc1)Cc1cccc2ccccc12
InChIKey: JOKPTNDRFXLHHR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.44, ALogP 4.2, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: UIURDUAWZYDDTO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 392.5, ALogP 4.06, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
InChIKey: DZKFKYARPPSLED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.46, ALogP 4.39, HBA 5, HBD 1, PSA 39.6, QED 0.7
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccc(F)cc4)CC3)ccc21
InChIKey: CGHICUOGCBNVLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.48, ALogP 3.1, HBA 5, HBD 0, PSA 28.48, QED 0.71
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCOCC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: MJWMGHXTMYDJKH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase in yeast-based screen
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 525.46, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): Nc1c2c(nc3cc(F)ccc13)CCCC2
InChIKey: FXFGIRKFQZPTMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 216.26, ALogP 2.83, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3c(C(F)(F)F)cccc34)c3ccccc32)cc1
InChIKey: SZKLZVMYXKMBTH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 522.59, ALogP 7.63, HBA 3, HBD 0, PSA 17.4, QED 0.19
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccc(F)cc34)c3ccccc32)cc1
InChIKey: MVLXAYRBVZMIAU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 472.58, ALogP 6.75, HBA 3, HBD 0, PSA 17.4, QED 0.29
Compound (SMILES): O=C1Cc2c(OCCNCc3ccccc3)ccc(Cl)c2N1
InChIKey: MBLREOGMGHDMJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 316.79, ALogP 3, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: YURVPEXVKWCAQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.49, ALogP 3.98, HBA 5, HBD 0, PSA 28.48, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)OCC(=O)N3C)CC1
InChIKey: ILKVBWYXWVXUPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 409.53, ALogP 3.2, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): CN1C(=O)COc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: SSCLTWOBCGOAKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 419.45, ALogP 3.43, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OC)CC2
InChIKey: KOEMMHBJOHMMBF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Displacement of 5-bromo-N-(4-(3,4-dihydro-6,7-dimethoxyisoquinolin-2(1H)-yl)butyl)-2,3-dimethoxybenzamide from sigma-1 receptor in mouse EMT6 cell membranes after 60 mins by Scatchard plot analysis
Measurement: Ki = 3078 nM (pChEMBL 5.510000228881836)
Descriptors: MW 412.53, ALogP 3.59, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F
InChIKey: WYCLKVQLVUQKNZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.74, ALogP 4.09, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): COc1ccc(Br)cc1C(=O)NCCN1CCc2ccccc2C1
InChIKey: XLWBMMOOMNHHBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 389.29, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C1Cc2c(OCCNc3ccc4ccccc4c3)ccc(Cl)c2N1
InChIKey: FDCFNYCBHMWNKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 352.82, ALogP 4.48, HBA 3, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): c1ccc(CCCCCCN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: HFNCIQLAPWEKMQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 349.52, ALogP 5.31, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): C=CCC(C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS(=O)(=O)O
InChIKey: PPKANACFNZJLJP-OSCZMGMTSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 356.53, ALogP 4.94, HBA 3, HBD 1, PSA 63.6, QED 0.54
Compound (SMILES): c1ccc(CCCCCN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: YSJLXBWDINEFMB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 335.49, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CC(=O)N(C)CCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: LYGRUPGQZJBJEO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 463.58, ALogP 3.52, HBA 4, HBD 0, PSA 70.16, QED 0.59
Compound (SMILES): O=C(CCC(=O)OCc1ccccc1)N[C@@H](CNC(=O)C(Cc1c[nH]c2ccc(F)cc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIKey: TVURRLCKZGKPMA-MFSRZFNRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 708.83, ALogP 6.27, HBA 6, HBD 4, PSA 138.62, QED 0.11
Compound (SMILES): CC(Cc1c[nH]c2ccc(F)cc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: HZLUNFDOYSGNBE-PCPANJJGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 2185 nM (pChEMBL 5.659999847412109)
Descriptors: MW 632.73, ALogP 5, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCc1ccccc1)OS(=O)(=O)O
InChIKey: NEFSIVFHFSCMQH-MKWDMZHOSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 420.62, ALogP 6, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCOCC5)s4)ccc23)c(Cl)cc1Cl
InChIKey: PWVIEYJTTWIPFP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase in yeast-based screen
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 525.46, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): CN(CCC(Oc1ccccc1Cl)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: QLCCIFUKQHTYQY-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.82, ALogP 3.87, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)c3ccccc3c1OC)CC2
InChIKey: XXDKXXVEKGJMFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 527.46, ALogP 5.2, HBA 5, HBD 1, PSA 60.03, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(Br)c3ccccc3c1OC)CC2
InChIKey: NJTZXTZDMKNNIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 240.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 499.41, ALogP 4.42, HBA 5, HBD 1, PSA 60.03, QED 0.52
Compound (SMILES): O=C(CCc1cccc(F)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: GPZVIAOGQZEEDX-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.82, ALogP 3.29, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): O=C(CCc1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: GKDRALDYQTVKRT-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 347.82, ALogP 3.29, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): COc1cccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)c1OC
InChIKey: QHSLGRRTYQTUMZ-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.88, ALogP 3.17, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): COc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1OC
InChIKey: YCJMSPMWIBVCKH-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 389.88, ALogP 3.17, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3cccc(F)c34)c3ccccc32)cc1
InChIKey: OVAZGIAHZMVIMY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.58, ALogP 6.75, HBA 3, HBD 0, PSA 17.4, QED 0.29
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3c(F)cccc34)c3ccccc32)cc1
InChIKey: OWMAZZDDARVWIK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 472.58, ALogP 6.75, HBA 3, HBD 0, PSA 17.4, QED 0.29
Compound (SMILES): CCCCNCCOc1ccc(Cl)c2c1CC(=O)N2
InChIKey: UGVNNOUXZAJBHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 282.77, ALogP 2.6, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): O=CNCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: VZHGOJYRHRQVCT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.52, ALogP 2.79, HBA 4, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCSCC5)cs4)ccc23)c(Cl)cc1Cl
InChIKey: IPFLCNKMDFMNRR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase in yeast-based screen
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 541.53, ALogP 7.44, HBA 7, HBD 1, PSA 61.18, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(C)ccc1OC)CC2
InChIKey: CKJPETQDQGIHJS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.48, ALogP 2.81, HBA 5, HBD 1, PSA 60.03, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(Br)ccc1OC)CC2
InChIKey: KSANSFZVRVSECI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.35, ALogP 3.26, HBA 5, HBD 1, PSA 60.03, QED 0.7
Compound (SMILES): O=C1Cc2c(OCCN3CCc4ccccc4CC3)ccc(Cl)c2N1
InChIKey: DZAIXMOGMCWKEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 356.85, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: DCFPOFBRPADJDQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.53, ALogP 4.45, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): CN1CCC2(CC1)OCc1ccccc12
InChIKey: DZVDLNBMBMYHGT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 203.29, ALogP 2.14, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): COc1ccccc1OC(CCN(C)CC(=O)[O-])c1ccccc1.[Li+]
InChIKey: BQURSDDUOBLVFR-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.4, ALogP 3.22, HBA 4, HBD 1, PSA 59, QED 0.77
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC1)OC2
InChIKey: UGCPUNXFTVSQMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 496.67, ALogP 7.74, HBA 3, HBD 0, PSA 17.4, QED 0.24
Compound (SMILES): CN(CCC(Oc1ccc(S(C)(=O)=O)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: CMYJRYQRQJNQPV-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.46, ALogP 2.62, HBA 5, HBD 1, PSA 83.91, QED 0.72
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccc(C(F)(F)F)cc34)c3ccccc32)cc1
InChIKey: APVFTNRKXVIFQR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.59, ALogP 7.63, HBA 3, HBD 0, PSA 17.4, QED 0.19
Compound (SMILES): Nc1c2c(nc3cc([N+](=O)[O-])ccc13)-c1ccccc1C2
InChIKey: LUNRQBMZGWSWJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 277.28, ALogP 3.3, HBA 4, HBD 1, PSA 82.05, QED 0.43
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1COCC1=O
InChIKey: IOQKOISMPDGVFY-KBPBESRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 374.46, ALogP 2.13, HBA 5, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1COCC1=O
InChIKey: KRNDNQGPEAXVIV-ROUUACIJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.43, ALogP 2.07, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1CCOCC1=O
InChIKey: SOSDZLZCZHXALY-LOACHALJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against human Cathepsin K
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.49, ALogP 2.52, HBA 5, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCN(C)CC5)cs4)ccc23)c(Cl)cc1Cl
InChIKey: LSTCMOOVQGRKHL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase in yeast-based screen
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 538.5, ALogP 6.64, HBA 7, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): O=C(O)COc1cccc2cc(CCNC[C@H](O)c3cccc(Cl)c3)[nH]c12
InChIKey: FJVFQKSJMNBLOK-KRWDZBQOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human Beta-3 adrenergic receptor
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 388.85, ALogP 3.15, HBA 4, HBD 4, PSA 94.58, QED 0.42
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCC(O)CC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: CFDHHRZNUQOKIH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase in yeast-based screen
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 539.49, ALogP 6.85, HBA 7, HBD 2, PSA 81.41, QED 0.28
Compound (SMILES): NCCCCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: ZPWUFXOGROLYIE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.65, ALogP 4.95, HBA 4, HBD 1, PSA 75.87, QED 0.46
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3ccc(-c4csc(CN5CCOCC5)c4)cc23)c(Cl)cc1Cl
InChIKey: YKQDEDZRMPPAHF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase in yeast-based screen
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 525.46, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): Cc1ccc(OC(CCN(C)CC(=O)[O-])c2ccccc2)cc1.[Li+]
InChIKey: AORVIVWKPPYNLW-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.4, ALogP 3.52, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCCCC5)cs4)ccc23)c(Cl)cc1Cl
InChIKey: SORCSPUSISCESW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase in yeast-based screen
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 523.49, ALogP 7.88, HBA 6, HBD 1, PSA 61.18, QED 0.28
Compound (SMILES): CN(CC[C@H](Oc1ccc(C(C)(C)C)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: DKFHDHQXLFAWSJ-BDQAORGHSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 355.48, ALogP 4.51, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): O=C1Cc2c(OCCNCc3ccc(-c4ccccc4)cc3)ccc(Cl)c2N1
InChIKey: XJSQDZJJAFIJPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 392.89, ALogP 4.67, HBA 3, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): Oc1ccc(Cc2ccccc2)cc1O
InChIKey: HCSSDUQWTFKBLY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 200.24, ALogP 2.69, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): COc1ccc(O)c(O)c1C1c2ccccc2CCc2ccccc21
InChIKey: XWXPYTYUGSDJJU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesterol ester transfer protein (CETP)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.4, ALogP 4.39, HBA 3, HBD 2, PSA 49.69, QED 0.68
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](OS(=O)(=O)[O-])[C@H](C)CCCc1ccoc1.C[N+](C)=C(N)N
InChIKey: ZGTOFULDIHLSRO-MBOQIIKMSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 539.78
Compound (SMILES): CC(=O)NCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: DVMXTWCHCARTQS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 463.58, ALogP 3.57, HBA 4, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): COc1ccc(OC(CCN(C)CC(=O)[O-])c2ccccc2)cc1.[Li+]
InChIKey: QTKURIOVGPYIFZ-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.4, ALogP 3.22, HBA 4, HBD 1, PSA 59, QED 0.77
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)CCl)OCc1ccccc1
InChIKey: OYHLRJGDELITAF-INIZCTEOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.8, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Cn1c(C(=O)O)cc2cc(OCCNC[C@H](O)c3ccc(N)nc3)ccc21
InChIKey: APJZGORQENFTMG-KRWDZBQOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human Beta-3 adrenergic receptor
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.41, ALogP 1.56, HBA 7, HBD 4, PSA 122.63, QED 0.44
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4ccccc4O)CC3)cc2s1
InChIKey: YYHUNNIKFHJFOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 355.46, ALogP 3.07, HBA 6, HBD 2, PSA 59.83, QED 0.75
Compound (SMILES): O=Cc1cccc(CN2C(=O)N(Cc3cccc(C=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: SCAKARIEFOIUDT-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 562.67, ALogP 4.69, HBA 5, HBD 2, PSA 98.15, QED 0.27
Compound (SMILES): C/C(=N/O)c1cccc(CN2C(=O)N(Cc3cccc(/C(C)=N/O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: JSJWUPABAZONGV-LGGPEFAKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 620.75, ALogP 5.47, HBA 7, HBD 4, PSA 129.19, QED 0.11
Compound (SMILES): CC(C)(C)C(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)C(C)(C)C)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: IXHSGRWAMNNNRD-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 674.88, ALogP 7.53, HBA 5, HBD 2, PSA 98.15, QED 0.17
Compound (SMILES): CCCC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)CCC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: CUSSQSVURRNYDL-JFDQHVTASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 646.83, ALogP 7.03, HBA 5, HBD 2, PSA 98.15, QED 0.14
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCOCC5)cs4)ccc23)c(Cl)cc1Cl
InChIKey: VAXLTFLSPGOPNO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase in yeast-based screen
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 525.46, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): CN(CC[C@H](Oc1ccc(-c2ccccc2)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: JRMOXRMMPBVAPP-BQAIUKQQSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 375.47, ALogP 4.88, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): NCCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: IVFMZVXWTHFBDR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.6, ALogP 4.17, HBA 4, HBD 1, PSA 75.87, QED 0.58
Compound (SMILES): CN(CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: VMQXVSNARQMSDL-LMOVPXPDSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 367.37, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): Oc1nc2ccc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
InChIKey: VSWGAMIGTKHGDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 435.52, ALogP 5.17, HBA 5, HBD 1, PSA 39.6, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: HQRJJQDPSVJHQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.54, ALogP 3.36, HBA 6, HBD 0, PSA 37.71, QED 0.64
Compound (SMILES): Cc1ccc(CNCCOc2ccc(Cl)c3c2CC(=O)N3)cc1
InChIKey: GZDWJPMFRZBGFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 330.82, ALogP 3.31, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(OS(=O)(=O)O)C(C)C
InChIKey: JCMCXNPYUSHIHF-SGWQOPTRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 358.54, ALogP 5.02, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): COc1ccc(O)c(O)c1/C=C1\C(C)CCC2C(C)(C)CCC[C@]12C
InChIKey: SJKXQWZJYOQHJG-PRVBQGNBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesterol ester transfer protein (CETP)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.5, ALogP 5.75, HBA 3, HBD 2, PSA 49.69, QED 0.67
Compound (SMILES): CN(CCC(Oc1ccc(Cl)c(Cl)c1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: MVYWOTWVDOEODY-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.26, ALogP 4.52, HBA 3, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCC(O)CC5)cs4)ccc23)c(Cl)cc1Cl
InChIKey: ALQLWRCTAVYKEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase in yeast-based screen
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.49, ALogP 6.85, HBA 7, HBD 2, PSA 81.41, QED 0.28
Compound (SMILES): CC(=O)NCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: NNKANQANGHLHLN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.52, ALogP 2.79, HBA 4, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): CCc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: DQQILLFRWAVJLK-IBGZPJMESA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.88, ALogP 3.72, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: HXSFNHKRHGFCAR-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.82, ALogP 4.17, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): COCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: HZJSPYQACNBFBE-PKELSGCASA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.64, ALogP 2.59, HBA 7, HBD 3, PSA 104.06, QED 0.28
Compound (SMILES): CN1C(=O)COc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: WPAUYUKWTZISQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 447.5, ALogP 4.21, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: RTHIBOYVHBRSHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.52, ALogP 2.97, HBA 6, HBD 0, PSA 37.71, QED 0.68
Compound (SMILES): NCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: BNICCTVCUCXRHZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 435.57, ALogP 3.78, HBA 4, HBD 1, PSA 75.87, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3nc(O)sc3c2)CC1
InChIKey: SQRYTINGRXASNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 397.54, ALogP 4.16, HBA 6, HBD 1, PSA 48.83, QED 0.61
Compound (SMILES): CCCCCCCCCc1c[nH]cn1
InChIKey: KUBPYAGVOSQVJH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in an assay with K+-evoked depolarization-induced release of [3H]histamine from synaptosomes of rat cerebral cortex
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 194.32, ALogP 3.7, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CS(=O)(=O)CCCN1CCC2(CC1)OCc1ccccc12
InChIKey: DECJUPUBYKANQM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 309.43, ALogP 1.94, HBA 4, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): CC1=C(Cc2cccc(CO)c2O)[C@@]2(C)CCCC(C)(C)C2CC1
InChIKey: IGMDJXNGTXPFSD-AVKWCDSFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesterol ester transfer protein (CETP)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.5, ALogP 5.37, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3nc(O)sc3c2)CC1
InChIKey: WTWQUACMZXIMOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.52, ALogP 3.77, HBA 6, HBD 1, PSA 48.83, QED 0.7