lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)NCCCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: DYIPWIARIZJQCB-XIHRHSJOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase (Vasopressin V2 receptor) of medullary membranes of human kidney
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 925.23, ALogP 2.6, HBA 11, HBD 8, PSA 252.94, QED 0.12
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(F)c2)n1
InChIKey: HVRHZSOILWVHAP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 271.27, ALogP 3.73, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccc(Cl)cc2)n1
InChIKey: HTVAFUKFRNIMHR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 269.74, ALogP 4.1, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(CCCOc1ccccc1)C2
InChIKey: CCYIBILFEHSIOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 320.44, ALogP 4.01, HBA 3, HBD 0, PSA 17.4, QED 0.66
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccccc2)n1
InChIKey: CIAZILKRKUMNLQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 235.29, ALogP 3.45, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Fc1ccc(-c2c[nH]nc2-c2ccccn2)cc1
InChIKey: MIBKGMRDJGUXKQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 239.25, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): COc1ccc(CCCCN2CCc3c(c4ccccc4n3C)C2)cc1
InChIKey: SZILRACVCKXHFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 348.49, ALogP 4.57, HBA 3, HBD 0, PSA 17.4, QED 0.61
Compound (SMILES): CN1C2CCC1CC(=CCOC(c1ccccc1)c1ccccc1)C2
InChIKey: FDHDGKBELYFWPD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [125]RTI-55
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 333.48, ALogP 4.98, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Clc1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
InChIKey: NUTSQHHREHYTAX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.76, ALogP 4.34, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): C1=CC2CCC1C(c1c[nH]c3ccccc13)C2N1CCCCC1
InChIKey: RBUWJVDSTORLDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in mouse hippocampus
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 306.45, ALogP 4.7, HBA 1, HBD 1, PSA 19.03, QED 0.8
Compound (SMILES): C1=CC2CCC1C(c1c[nH]c3ccccc13)C2N1CCCC1
InChIKey: QSYOYDXUQCIZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in mouse hippocampus
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 292.43, ALogP 4.31, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): COc1ccc2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)sc2c1
InChIKey: OVGLJCMSYVKXAS-TYPHKJRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 464.63, ALogP 5.71, HBA 5, HBD 2, PSA 57.72, QED 0.37
Compound (SMILES): CN1C2CCC1CC(CC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: MHCSKANEQAAFNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [125]RTI-55
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 384.47, ALogP 4.43, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CN1C2CCC1CC(=CC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: NNRPWFPWLGYDNQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [125]RTI-55
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 382.45, ALogP 4.35, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): N[C@@H](CCn1oc(=O)[nH]c1=O)C(=O)O
InChIKey: MYEZMCPZYGQLNG-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 203.15, ALogP -2.07, HBA 6, HBD 3, PSA 131.32, QED 0.51
Compound (SMILES): COc1cccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)C(C)(C)C3)cc12
InChIKey: SHXLANFHNUNXHR-ANYOKISRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 118.42 nM (pChEMBL 6.929999828338623)
Descriptors: MW 478.66, ALogP 6.1, HBA 5, HBD 2, PSA 57.72, QED 0.34
Compound (SMILES): CC1CN(c2cccc(-c3cccs3)c2)NC(=O)N1
InChIKey: FRNKZRMOLFLNRD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 273.36, ALogP 2.84, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccc(F)cc2)n1
InChIKey: VJPFFCRCUZQGJL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 253.28, ALogP 3.59, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Cc1cccc(N2CCNC(=O)N2)n1
InChIKey: BZLJPUOWANDADP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 192.22, ALogP 0.42, HBA 3, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN=C3C
InChIKey: HMBHRMFLDKKSCT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5c(F)cccc5s4)C[C@@H]3C)cccc2[nH]1
InChIKey: JCVBXOOINMDPNB-OTWHNJEPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 452.6, ALogP 5.84, HBA 4, HBD 2, PSA 48.49, QED 0.39
Compound (SMILES): COc1cccc2sc([C@@H]3C[C@H]4CC[C@@H](C3)N4C[C@H](O)COc3cccc4[nH]c(C)cc34)cc12
InChIKey: GMRTVPLFEYAKKH-BURNTYAHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 476.64, ALogP 5.85, HBA 5, HBD 2, PSA 57.72, QED 0.35
Compound (SMILES): CC1CN(c2ccccc2)NC(=O)N1O
InChIKey: XYFMHDMGVKPILK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 207.23, ALogP 1.21, HBA 3, HBD 2, PSA 55.81, QED 0.68
Compound (SMILES): O=C1NCCN(c2cccc(-c3cccs3)c2)N1
InChIKey: RDXOTHJWWJGDMZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 259.33, ALogP 2.45, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): CN1C2CCC1CC(=CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: OCVGKOKAQNBCSV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [125]RTI-55
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 369.46, ALogP 5.25, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(O)c1)NC(C)=O
InChIKey: QEANZBIJPCAREV-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 518.52, ALogP 1.37, HBA 9, HBD 5, PSA 180.72, QED 0.18
Compound (SMILES): O=C1NCCN(c2cccc(Cl)n2)N1
InChIKey: AEXMTKPUGLALST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 212.64, ALogP 0.77, HBA 3, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5oc(C)cc45)[C@H](C)C3)cc12
InChIKey: NNWMNOCTZDIGBT-HOJAQTOUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 15.22 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.62, ALogP 5.97, HBA 6, HBD 1, PSA 55.07, QED 0.36
Compound (SMILES): CN1C2CCC1CC(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: USTUNSNQMDWSMK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [125]RTI-55
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 371.47, ALogP 5.33, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5oc(C)cc45)[C@@H](C)C3)cc12
InChIKey: NNWMNOCTZDIGBT-SXLOBPIMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 38.45 nM (pChEMBL 7.420000076293945)
Descriptors: MW 465.62, ALogP 5.97, HBA 6, HBD 1, PSA 55.07, QED 0.36
Compound (SMILES): Cc1cccc(N2CC(C)NC(=O)N2)n1
InChIKey: VGSWWJUIJHMRJS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 206.25, ALogP 0.81, HBA 3, HBD 2, PSA 57.26, QED 0.71
Compound (SMILES): CN1C2CCC1CC(CCNC(c1ccccc1)c1ccccc1)C2
InChIKey: ALPHRFUELPDGHE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [125]RTI-55
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 334.51, ALogP 4.63, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C(N)=O)cc45)[C@H](C)C3)cc12
InChIKey: MAOCCUAKRQNENS-KURKYZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 16.25 nM (pChEMBL 7.789999961853027)
Descriptors: MW 493.63, ALogP 4.5, HBA 6, HBD 3, PSA 100.81, QED 0.34
Compound (SMILES): CC1CN(c2cccc(Br)c2)NC(=O)N1
InChIKey: HBYQKZXKQGCUML-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 270.13, ALogP 1.87, HBA 2, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CC1CN(c2cccc(Cl)c2)NC(=O)N1
InChIKey: ZFUADRIFTHQWIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 225.68, ALogP 1.76, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5ccc(F)cc5s4)C[C@@H]3C)cccc2[nH]1
InChIKey: QTJFUCCBJOSPTA-DSKINZAPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 452.6, ALogP 5.84, HBA 4, HBD 2, PSA 48.49, QED 0.39
Compound (SMILES): CN1C2CCC1CC(=CC(=O)NC(c1ccccc1)c1ccccc1)C2
InChIKey: SETREJOKOHORIS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [125]RTI-55
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 346.47, ALogP 4.08, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1cc(OC)c2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)sc2c1
InChIKey: JLSJIJYQIHEWKC-ZCNNSNEGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 494.66, ALogP 5.72, HBA 6, HBD 2, PSA 66.95, QED 0.33
Compound (SMILES): CC1CN(c2cccc(F)n2)NC(=O)N1
InChIKey: OTXFFVUHGQUTEV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 210.21, ALogP 0.64, HBA 3, HBD 2, PSA 57.26, QED 0.67
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(N)cccn12
InChIKey: CXVKFNSXWLQAPM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 384.91, ALogP 4.43, HBA 4, HBD 1, PSA 63.63, QED 0.66
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCC(=O)c1ccccc1)CC2
InChIKey: PVSIEIHLLNZYRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 332.45, ALogP 4.2, HBA 3, HBD 0, PSA 25.24, QED 0.65
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5cc(Cl)ccc5s4)C[C@@H]3C)cccc2[nH]1
InChIKey: KLXUNZUHLYIIMJ-UEXGIBASSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 469.05, ALogP 6.35, HBA 4, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5cc(F)ccc5s4)C[C@@H]3C)cccc2[nH]1
InChIKey: WEGCLSBGECOYJJ-UEXGIBASSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 452.6, ALogP 5.84, HBA 4, HBD 2, PSA 48.49, QED 0.39
Compound (SMILES): c1cc(N2CCNCC2)ccn1
InChIKey: OQZBAQXTXNIPRA-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 163.22, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChIKey: JHBWYQRKOUBPCA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.36, ALogP 3.95, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
InChIKey: AJVKXNXJKJUXAE-LPWJYYESSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against human S-adenosyl-L-homocysteine hydrolase
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.24, ALogP -1.42, HBA 8, HBD 4, PSA 130.31, QED 0.47
Compound (SMILES): c1ccc(-c2c[nH]nc2-c2ccccn2)cc1
InChIKey: UHWVHVREMRVAPZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 221.26, ALogP 3.14, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCC/C(=N/O)c1ccc(F)cc1)CC2
InChIKey: LHXAVNNSLIYWNP-GFMRDNFCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 365.45, ALogP 4.33, HBA 4, HBD 1, PSA 40.76, QED 0.42
Compound (SMILES): CNCC(O)c1cc(F)c(O)c(O)c1F
InChIKey: KCSBHJHUGQEHSD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Binding affinity against adrenergic beta 2 receptor versus 1 nM [3H]dihydroalprenolol in rat cerebral cerebellar membranes
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 219.19, ALogP 0.63, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(C)cccn12
InChIKey: JDCFAZZJMIXTCK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 383.92, ALogP 5.15, HBA 3, HBD 0, PSA 37.61, QED 0.57
Compound (SMILES): NCC(O)c1cc(O)c(O)c(F)c1
InChIKey: CMXBGHSRBYAOPP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Binding affinity against adrenergic beta 2 receptor versus 1 nM [3H]dihydroalprenolol in rat cerebral cerebellar membranes
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): Clc1ccc(N2CCNCC2)nn1
InChIKey: DXPPQFXYIZTQCV-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
Measurement: IC50 = 750000 nM (pChEMBL 3.119999885559082)
Descriptors: MW 198.66, ALogP 0.54, HBA 4, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): O=C1NCCN(c2ccccn2)N1
InChIKey: QDJLAXWZNJYZPD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 178.2, ALogP 0.12, HBA 3, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cccn12
InChIKey: LXFCJWVXKHOVQN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.9, ALogP 4.85, HBA 3, HBD 0, PSA 37.61, QED 0.6
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(OC)cccn12
InChIKey: CSAJEBWHGOFYER-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.92, ALogP 4.85, HBA 4, HBD 0, PSA 46.84, QED 0.54
Compound (SMILES): CC1CN(c2ccccc2)NC(=O)N1
InChIKey: JAUBABGVZIISMG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 191.23, ALogP 1.11, HBA 2, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): c1ccc2c(c1)CCN(Cc1ccc(OCCCN3CCCCC3)cc1)C2
InChIKey: IBEFILCHUHYSKH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-methylhistamine in SK-N-MC cells was determined
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 364.53, ALogP 4.5, HBA 3, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): OC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: OZHWKCSDZSJHKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine-induced inhibition of forskolin- stimulated cAMP accumulation in SK-N-MC cells overexpressing the human Histamine H3 receptor
Measurement: Kd = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 332.49, ALogP 2.9, HBA 4, HBD 1, PSA 35.94, QED 0.78
Compound (SMILES): O=C1NCCN(c2cccc(OCc3ccccc3)c2)N1
InChIKey: QBNPKBSDIQFROU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 283.33, ALogP 2.3, HBA 3, HBD 2, PSA 53.6, QED 0.9
Compound (SMILES): O=C1NCCN(c2cccc(Cl)c2)N1
InChIKey: AWEXWCRCYOSLDB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 211.65, ALogP 1.37, HBA 2, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C1NCCN(c2cccc(-c3ccccn3)n2)N1
InChIKey: RRZYTFPLAAXMKF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.28, ALogP 1.18, HBA 4, HBD 2, PSA 70.15, QED 0.84
Compound (SMILES): O=C1NCCN(c2cccc(-c3cccs3)n2)N1
InChIKey: UNVYWNDGHFZNSG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 260.32, ALogP 1.84, HBA 4, HBD 2, PSA 57.26, QED 0.87
Compound (SMILES): O=C(O)c1cc(CCc2ccccc2)[nH]n1
InChIKey: HHEBXMNODWRUEV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO assessed as D-Serine conversion to H2O2 by spectrophotometric analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 216.24, ALogP 1.89, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5ccccc5s4)C[C@@H]3C)cccc2[nH]1
InChIKey: BSIJLYWTRJTLSW-TYPHKJRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5cccc(F)c5s4)C[C@@H]3C)cccc2[nH]1
InChIKey: LVZXIRSLFCVVQC-NSHGMRRFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 452.6, ALogP 5.84, HBA 4, HBD 2, PSA 48.49, QED 0.39
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(OC)cccn12
InChIKey: HGMCRDODMFNWEQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 365.48, ALogP 4.2, HBA 4, HBD 0, PSA 46.84, QED 0.6
Compound (SMILES): c1cc(OCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: OWINJKNPCPHOEX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine-induced inhibition of forskolin- stimulated cAMP accumulation in SK-N-MC cells overexpressing the human Histamine H3 receptor
Measurement: Kd = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 302.46, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c([N+](=O)[O-])cccn12
InChIKey: QEIAHRWZHCQAJM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 414.89, ALogP 4.75, HBA 5, HBD 0, PSA 80.75, QED 0.39
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CNC1CCCCC1
InChIKey: VMBGKHZBGBIRGK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine-induced inhibition of forskolin- stimulated cAMP accumulation in SK-N-MC cells overexpressing the human Histamine H3 receptor
Measurement: Kd = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 330.52, ALogP 4.36, HBA 3, HBD 1, PSA 24.5, QED 0.72
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCOCC1
InChIKey: SWBLVOLQPQNGMO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine-induced inhibition of forskolin- stimulated cAMP accumulation in SK-N-MC cells overexpressing the human Histamine H3 receptor
Measurement: Kd = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 318.46, ALogP 2.77, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc(C(=O)OC)cn12
InChIKey: BPLMEUNUFDMJRN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 393.49, ALogP 3.98, HBA 5, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cccn12
InChIKey: KSKDWDPHIMOLTI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): CC(C)C1CN(c2ccccc2)NC(=O)N1
InChIKey: ZANGYPYBJDVPLH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.29, ALogP 1.75, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): CCC1CN(c2ccccc2)NC(=O)N1
InChIKey: WKNATSORIOGKES-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 205.26, ALogP 1.5, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5cccc(F)c5s4)C[C@H]3C)cccc2[nH]1
InChIKey: LVZXIRSLFCVVQC-GGPKGHCWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 34.35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 452.6, ALogP 5.84, HBA 4, HBD 2, PSA 48.49, QED 0.39
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c([N+](=O)[O-])cccn12
InChIKey: PYBLZEURYDVFMV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.45, ALogP 4.1, HBA 5, HBD 0, PSA 80.75, QED 0.44
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(C)cccn12
InChIKey: BFQUJCKLMRTFTM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 349.48, ALogP 4.5, HBA 3, HBD 0, PSA 37.61, QED 0.63
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc(C(N)=O)cn12
InChIKey: UWSLDKSEIJRUES-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.48, ALogP 3.29, HBA 4, HBD 1, PSA 80.7, QED 0.65
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: KASUIZUNZKUDOG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 397.95, ALogP 5.63, HBA 3, HBD 0, PSA 37.61, QED 0.47
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
InChIKey: ZVLOPMNVFLSSAA-XEPQRQSNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1cccnc1
InChIKey: QWXZXAJVNZLOLY-KRWDZBQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity against rotamase
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 374.48, ALogP 2.94, HBA 5, HBD 0, PSA 76.57, QED 0.4
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCCC3C(=O)NCCCCN=C(N)N)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: MJXWEQYJQUNXJN-KKTZDRMYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of human kidney
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1050.36
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(F)cc2F)C[C@@H]1C(=O)O
InChIKey: YXCFBMNNFYPYHM-SCKNRWAGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Compound was tested for binding affinity against rat brain Cholecystokinin type B receptor expressed in CHO cells.
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 622.67, ALogP 4.78, HBA 6, HBD 3, PSA 124.2, QED 0.33
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O
InChIKey: WYDBLLMRZLYJNI-SCKNRWAGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Compound was tested for binding affinity against rat brain Cholecystokinin type B receptor expressed in CHO cells.
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 655.58, ALogP 5.81, HBA 6, HBD 3, PSA 124.2, QED 0.28
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)O
InChIKey: YLMFCHMPSNYJTO-KYAQRFMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Compound was tested for binding affinity against rat brain Cholecystokinin type B receptor expressed in CHO cells.
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 631.69, ALogP 4.41, HBA 8, HBD 3, PSA 167.34, QED 0.23
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: FXIHCHYYMBSSAP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 454.06, ALogP 7.19, HBA 3, HBD 0, PSA 37.61, QED 0.26
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@H](C)C3)cc12
InChIKey: MBTNZOCGXGVNLT-AQNXPRMDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 28.98 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.63, ALogP 5.71, HBA 5, HBD 2, PSA 57.72, QED 0.37
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(I)cc2)C[C@@H]1C(=O)O
InChIKey: IAHIMKPCHPPHAL-KYAQRFMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Compound was tested for binding affinity against rat brain Cholecystokinin type B receptor expressed in CHO cells.
Measurement: Ki = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 712.59, ALogP 5.11, HBA 6, HBD 3, PSA 124.2, QED 0.28
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)O
InChIKey: NMXCOXVKKQQXAZ-KYAQRFMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Compound was tested for binding affinity against rat brain Cholecystokinin type B receptor expressed in CHO cells.
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 604.68, ALogP 4.65, HBA 6, HBD 3, PSA 124.2, QED 0.34
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1
InChIKey: WQTIHJORCCUQBO-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity against rotamase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 449.59, ALogP 5.29, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: HEAUFJZALFKPBA-JPQUDPSNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human tachykinin NK-1 receptor expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1133.34
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccccc1
InChIKey: LZMJPLNFPWMYJE-SFHVURJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity against rotamase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.49, ALogP 3.55, HBA 4, HBD 0, PSA 63.68, QED 0.4
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)cc1
InChIKey: ZNEAEMOGRAJFJZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 271.32, ALogP 4.29, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): c1ccc(Cn2cc(-c3ccnc4ccccc34)c(-c3ccccn3)n2)cc1
InChIKey: OUGRNXPVTYJQNC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.44, ALogP 5.21, HBA 4, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): O=C1CC2CCC1C(N1CCCC1)C2c1c[nH]c2ccccc12
InChIKey: MNUMPEVJOGZKBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in mouse hippocampus
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 308.43, ALogP 3.71, HBA 2, HBD 1, PSA 36.1, QED 0.92
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1CC(c2ccc(Cl)cc2)C[C@@H]1C(=O)O
InChIKey: PEQILDCMULERGE-GONNHNTPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Compounds were tested for binding affinity against rat brain Cholecystokinin type B receptor expressed in CHO cells.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 604.15, ALogP 6.14, HBA 4, HBD 3, PSA 111.73, QED 0.3
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccccc2)C[C@@H]1C(=O)O
InChIKey: LHVGZIIAYJDNGW-WRNQCIFOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 585.7, ALogP 5.15, HBA 5, HBD 3, PSA 120.96, QED 0.34
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccccc2)nc2ccccn12
InChIKey: CNTRGMQYQCVCNP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 419.61, ALogP 6.53, HBA 3, HBD 0, PSA 37.61, QED 0.3
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)cc12
InChIKey: MBTNZOCGXGVNLT-ZCNNSNEGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 464.63, ALogP 5.71, HBA 5, HBD 2, PSA 57.72, QED 0.37
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccccc1)/C=C/c1ccccc1
InChIKey: DMZJFBKOUHBFQM-OCPBWFIYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 276.33, ALogP 4.42, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): CC1CN(c2cccc(-c3ccco3)c2)NC(=O)N1
InChIKey: RTUZBQMSFHNYES-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 257.29, ALogP 2.37, HBA 3, HBD 2, PSA 57.51, QED 0.87
Compound (SMILES): O=C1NCCN(c2cccc(-c3ccsc3)c2)N1
InChIKey: NYBPIWZEYFBIRC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 259.33, ALogP 2.45, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: HNHFGJRWYYEILT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 434.4, ALogP 3.38, HBA 6, HBD 2, PSA 127.2, QED 0.37
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2cc(COc3ccc(C(=O)C(=O)O)cc3)cc(COc3ccc(C(=O)C(=O)O)cc3)c2)cc1
InChIKey: UCLLOWUBRGAMCO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for 50% Inhibition of activity against Protein Tyrosine Phosphatases 1B
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 612.54, ALogP 4.23, HBA 9, HBD 3, PSA 190.8, QED 0.13
Compound (SMILES): COc1cccc2sc([C@H]3C[C@H]4CC[C@@H](C3)N4C[C@H](O)COc3cccc4[nH]c(C)cc34)cc12
InChIKey: GMRTVPLFEYAKKH-WOZUAGRISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 476.64, ALogP 5.85, HBA 5, HBD 2, PSA 57.72, QED 0.35
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCCO1)C(c1ccc(I)cc1)C2
InChIKey: QCUDYJXEEDCQAN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.3, ALogP 3.02, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CON(C)C(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: LRUKRYSFUMBIKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 414.29, ALogP 2.88, HBA 3, HBD 0, PSA 32.78, QED 0.56
Compound (SMILES): Cc1cc2c(C(=O)O)c(O)c(O)c(C(C)C)c2cc1C
InChIKey: MRQUPZXQXMODNB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: inhibitory activity against Plasmodium falciparum LDH (pLDH)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 274.32, ALogP 3.69, HBA 3, HBD 3, PSA 77.76, QED 0.73
Compound (SMILES): CCCc1c(O)c(O)c(C(=O)O)c2ccc(C)cc12
InChIKey: HJMYCPSZGDHIRL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: inhibitory activity against Plasmodium falciparum LDH (pLDH)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 260.29, ALogP 3.21, HBA 3, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N2CCNCC2)cc1
InChIKey: ABHGGPDVTGXLFS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 3.17, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccc(C(F)(F)F)cc1
InChIKey: BOSZNBOLDRTAQJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: inhibitory activity against Plasmodium falciparum LDH (pLDH)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.41, ALogP 5.99, HBA 3, HBD 3, PSA 77.76, QED 0.45