lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(CCCOc1ccccc1)C2
InChIKey: CCYIBILFEHSIOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
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 inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
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 inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
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 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [125]RTI-55
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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 inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
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: Inhibitory activity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in mouse hippocampus
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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 = 47000 nM (pChEMBL 4.329999923706055)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 13.48 nM (pChEMBL 7.869999885559082)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [125]RTI-55
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [125]RTI-55
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist potency against cloned Metabotropic glutamate receptor 2 (mGluR-2).
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 9.42 nM (pChEMBL 8.029999732971191)
Descriptors: MW 478.66, ALogP 6.1, HBA 5, HBD 2, PSA 57.72, QED 0.34
Compound (SMILES): CN1CCN(c2ccccc2)NC1=O
InChIKey: MSCIKZUIZBLUCK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 191.23, ALogP 1.06, HBA 2, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): CC1CN(c2cccc(-c3cccs3)c2)NC(=O)N1
InChIKey: FRNKZRMOLFLNRD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.36, ALogP 2.84, HBA 3, HBD 2, PSA 44.37, QED 0.88
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-YMPCMWHBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 585.7, ALogP 5.15, HBA 5, HBD 3, PSA 120.96, QED 0.34
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 inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 192.22, ALogP 0.42, HBA 3, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): CC(=O)Oc1cccc(N2CC[N+](C)(C)CC2)c1.[I-]
InChIKey: FFQZUGFAXZQLFC-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: compound was evaluated for pKi
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 249.33, ALogP 1.51, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): C[N+]1(C)CCN(C2=CC(=O)CCC2)CC1.[I-]
InChIKey: PQZXWXHCEIMPKF-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: compound was evaluated for pKi
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 209.31, ALogP 1.02, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN=C3C
InChIKey: HMBHRMFLDKKSCT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 476.64, ALogP 5.85, HBA 5, HBD 2, PSA 57.72, QED 0.35
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: CQJZXVCPROCGRM-OYDHUGEGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory binding constant for Gonadotropin-releasing hormone receptor
Measurement: Kd = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1437.65
Compound (SMILES): Cc1cccc(N2CC(C)NC(=O)N2)c1
InChIKey: AOCXETPLGSRFMK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 205.26, ALogP 1.42, HBA 2, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): CCCCC1CN(c2ccccc2)NC(=O)N1
InChIKey: FGTVXKACRZAANT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 233.31, ALogP 2.28, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CC1CN(c2ccccc2)NC(=O)N1O
InChIKey: XYFMHDMGVKPILK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 259.33, ALogP 2.45, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): O=C1NCCN(c2cccc(-c3ccncc3)c2)N1
InChIKey: GDQCWZMFDUZZOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 254.29, ALogP 1.78, HBA 3, HBD 2, PSA 57.26, QED 0.86
Compound (SMILES): CN1C2CCC1CC(=CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: OCVGKOKAQNBCSV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [125]RTI-55
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 369.46, ALogP 5.25, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): O=C1NCCN(c2ccncc2)N1
InChIKey: SZPSLUSNMKUHHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 178.2, ALogP 0.12, HBA 3, HBD 2, PSA 57.26, QED 0.64
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 PTP1B (unknown origin)
Measurement: IC50 = 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=C1NC(Oc2ccccc2)CN(c2ccccc2)N1
InChIKey: RGFIWUKWUYFCAE-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 269.3, ALogP 2.13, HBA 3, HBD 2, PSA 53.6, QED 0.9
Compound (SMILES): COc1cccc2sc([C@H]3C[C@H]4CC[C@@H](C3)N4C[C@H](O)COc3cccc4[nH]ccc34)cc12
InChIKey: KABCJYIMLUDARM-YRPNKDGESA-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 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 462.62, ALogP 5.54, HBA 5, HBD 2, PSA 57.72, QED 0.38
Compound (SMILES): O=C1NCCN(c2cccc(Cl)n2)N1
InChIKey: AEXMTKPUGLALST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 212.64, ALogP 0.77, HBA 3, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): C/C(=N\O)c1ccc(S(=O)(=O)c2ncc([C@@]3(C)COC(C)(C)O3)s2)cc1
InChIKey: DCNWRROBJUQPBN-HDZGYNCQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.49, ALogP 3.17, HBA 8, HBD 1, PSA 98.08, QED 0.48
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCCC3O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: GHCOYRITSYJMIC-JTTPPQGTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 910.17, ALogP 2.3, HBA 11, HBD 7, PSA 238.36, QED 0.18
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5oc(C)cc45)[C@H](C)C3)cc12
InChIKey: NNWMNOCTZDIGBT-HOJAQTOUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 26.77 nM (pChEMBL 7.570000171661377)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [125]RTI-55
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 465.62, ALogP 5.97, HBA 6, HBD 1, PSA 55.07, QED 0.36
Compound (SMILES): O=C1NCCN(c2cccc(-c3ccccn3)c2)N1
InChIKey: VSNJUQNRHDOIOL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 254.29, ALogP 1.78, HBA 3, HBD 2, PSA 57.26, QED 0.86
Compound (SMILES): Cc1cccc(N2CC(C)NC(=O)N2)n1
InChIKey: VGSWWJUIJHMRJS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 206.25, ALogP 0.81, HBA 3, HBD 2, PSA 57.26, QED 0.71
Compound (SMILES): Cc1ccc2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)sc2c1
InChIKey: WRENRCOEWVZIAB-NNWRFLSQSA-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 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 448.63, ALogP 6.01, HBA 4, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): CN1C2CCC1CC(CCNC(c1ccccc1)c1ccccc1)C2
InChIKey: ALPHRFUELPDGHE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [125]RTI-55
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 12.65 nM (pChEMBL 7.900000095367432)
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), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 12.35 nM (pChEMBL 7.909999847412109)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [125]RTI-55
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 346.47, ALogP 4.08, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C/C(=N\O)c1ccc(Sc2ncc([C@@]3(C)COC(C)(C)O3)s2)cc1
InChIKey: YGLNIMWQHRGCRE-HDZGYNCQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.49, ALogP 4.49, HBA 7, HBD 1, PSA 63.94, QED 0.49
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: YOJYPLAUIWZLNP-NRLOGRAZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 841.07, ALogP 2.44, HBA 10, HBD 7, PSA 235.12, QED 0.18
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5oc(C)cc45)[C@@H](C)C3)cc12
InChIKey: NNWMNOCTZDIGBT-IHPCNDPISA-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 = 76.07 nM (pChEMBL 7.119999885559082)
Descriptors: MW 465.62, ALogP 5.97, HBA 6, HBD 1, PSA 55.07, QED 0.36
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 23.15 nM (pChEMBL 7.630000114440918)
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), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
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 cerebral cortex membranes
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
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), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 332.45, ALogP 4.2, HBA 3, HBD 0, PSA 25.24, QED 0.65
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-DFGIYHNKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 585.7, ALogP 5.15, HBA 5, HBD 3, PSA 120.96, QED 0.34
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 15.65 nM (pChEMBL 7.800000190734863)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 5.65 nM (pChEMBL 8.25)
Descriptors: MW 452.6, ALogP 5.84, HBA 4, HBD 2, PSA 48.49, QED 0.39
Compound (SMILES): O=C1NCCN(c2cccc([N+](=O)[O-])c2)N1
InChIKey: FYBOWMYYBNAGMU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 222.2, ALogP 0.63, HBA 4, HBD 2, PSA 87.51, QED 0.57
Compound (SMILES): c1cc(N2CCNCC2)ccn1
InChIKey: OQZBAQXTXNIPRA-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 302000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 163.22, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): C[N+]1(C)CCC(c2ccccc2)CC1.[I-]
InChIKey: BTIDXJNODKPJFO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: compound was evaluated for pKi
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 190.31, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.6
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChIKey: JHBWYQRKOUBPCA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.36, ALogP 3.95, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): CC(=O)N(C)c1ccc(Sc2ncc([C@@]3(C)COC(C)(C)O3)s2)cc1
InChIKey: NFTVOHMUOBEDKM-GOSISDBHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.52, ALogP 4.28, HBA 6, HBD 0, PSA 51.66, QED 0.79
Compound (SMILES): CN1C(=O)CCc2ccc(Sc3ncc([C@@]4(C)COC(C)(C)O4)s3)cc21
InChIKey: XWMLUMMIVBTXIO-LJQANCHMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.53, ALogP 4.2, HBA 6, HBD 0, PSA 51.66, QED 0.79
Compound (SMILES): C[N+]1(C)CCN(c2ccc(Cl)nn2)CC1.[I-]
InChIKey: DEVZSTVBBAEWDC-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: compound was evaluated for pKi
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 227.72, ALogP 1.03, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): C/C(=N\OCCN1CCOCC1)c1ccc(Sc2cc([C@@]3(C)COC(C)(C)O3)cs2)cc1
InChIKey: RRYQGLOROMFPTP-HWEDYNCSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.66, ALogP 4.97, HBA 8, HBD 0, PSA 52.52, QED 0.3
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCCC3C(=O)NCc3ccc(CN)cc3)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: CFAHBUXQQPVJNY-WGIQCNIDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1056.37
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: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 269.24, ALogP -1.42, HBA 8, HBD 4, PSA 130.31, QED 0.47
Compound (SMILES): NCC(O)c1cc(F)c(O)c(O)c1F
InChIKey: JLFJXILSJPVQAB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]dihydroalprenolol from adrenergic beta 1 receptor of rat cerebral cortical membranes
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 205.16, ALogP 0.37, HBA 4, HBD 4, PSA 86.71, QED 0.53
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-BFIYPEHBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 585.7, ALogP 5.15, HBA 5, HBD 3, PSA 120.96, QED 0.34
Compound (SMILES): CN1C(=O)CCc2ccc(Sc3cc(C4(C)COC(C)(C)O4)cs3)cc21
InChIKey: HEFRGZXCFVAFAY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.54, ALogP 4.81, HBA 5, HBD 0, PSA 38.77, QED 0.76
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 inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
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 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 365.45, ALogP 4.33, HBA 4, HBD 1, PSA 40.76, QED 0.42
Compound (SMILES): CSCC[C@H](NC[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](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: CKZZWDUKJJHIHW-WTWMNNMUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykinin receptor 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 752.94, ALogP -2.02, HBA 11, HBD 10, PSA 284.17, QED 0.05
Compound (SMILES): CNCC(O)c1cc(F)c(O)c(O)c1F
InChIKey: KCSBHJHUGQEHSD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]dihydroalprenolol from adrenergic beta 1 receptor of rat cerebral cortical membranes
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 219.19, ALogP 0.63, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C/C(=N\OCC#N)c1ccc(S(=O)(=O)c2ncc([C@@]3(C)COC(C)(C)O3)s2)cc1
InChIKey: GSNDHXPTQDDKPN-PPRFWAEMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.53, ALogP 3.24, HBA 9, HBD 0, PSA 110.87, QED 0.39
Compound (SMILES): C/C(=N\OCC#N)c1ccc(Sc2ncc([C@@]3(C)COC(C)(C)O3)s2)cc1
InChIKey: SXUSAQHQXLJLLI-PPRFWAEMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.53, ALogP 4.56, HBA 8, HBD 0, PSA 76.73, QED 0.4
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 cerebral cortex membranes
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 383.92, ALogP 5.15, HBA 3, HBD 0, PSA 37.61, QED 0.57
Compound (SMILES): c1ccc2c(c1)CCC2NCc1ccc(OCCCN2CCCCC2)cc1
InChIKey: YGOIFRUGFXCGRG-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 = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 1, PSA 24.5, QED 0.69
Compound (SMILES): C[N+]1(C)CC=C(c2ccccc2)CC1.[I-]
InChIKey: KMQRMALNJDFIQR-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: compound was evaluated for pKi
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 188.29, ALogP 2.55, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): CNCC(O)c1c(F)ccc(O)c1F
InChIKey: GZCOBTKQGUJVLJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]dihydroalprenolol from adrenergic beta 1 receptor of rat cerebral cortical membranes
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 203.19, ALogP 0.92, HBA 3, HBD 3, PSA 52.49, QED 0.68
Compound (SMILES): NCC(O)c1c(F)cc(O)c(O)c1F
InChIKey: OGFDKGAXVKUJBQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]dihydroalprenolol from adrenergic beta 1 receptor of rat cerebral cortical membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 205.16, ALogP 0.37, HBA 4, HBD 4, PSA 86.71, QED 0.53
Compound (SMILES): NCC(O)c1cc(O)c(O)c(F)c1
InChIKey: CMXBGHSRBYAOPP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]dihydroalprenolol from adrenergic beta 1 receptor of rat cerebral cortical membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CC(=O)N(C)c1ccc(Sc2ncc([C@]3(C)COC(C)(C)O3)s2)cc1
InChIKey: NFTVOHMUOBEDKM-SFHVURJKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 378.52, ALogP 4.28, HBA 6, HBD 0, PSA 51.66, QED 0.79
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)NCCCCCNC(N)C=N)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: YAWAQZLJTXSENT-PKVZKEGUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 981.3, ALogP 2.17, HBA 13, HBD 10, PSA 288.82, QED 0.06
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)NCCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: LWTPRZLMWCNEJJ-DMRKQDHBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 911.2, ALogP 2.21, HBA 11, HBD 8, PSA 252.94, QED 0.13
Compound (SMILES): C/C(=N\OCC#N)c1ccc(S(=O)(=O)c2cc([C@@]3(C)COC(C)(C)O3)cs2)cc1
InChIKey: CCHOKILJJHRUDU-YRXLECQKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.54, ALogP 3.84, HBA 8, HBD 0, PSA 97.98, QED 0.39
Compound (SMILES): CC1(C)OCC(C)(c2cccc(OCc3ccc4ccccc4c3)c2)O1
InChIKey: AIRZHPDCMTXKGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 348.44, ALogP 5.42, HBA 3, HBD 0, PSA 27.69, QED 0.63
Compound (SMILES): C=CC1=C(C)c2cc1cc1[nH]c(cc3nc(cc4[nH]c(c2)c(C=C)c4C)C(C)=C3CCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2CCC(=O)N2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C2CC[C@@H](C(=O)NCC(N)=O)N2)c(CCC(=O)O)c1C
InChIKey: HYDRJOVQGNTKCS-OWMIEHAFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to bind to Gonadotropin-releasing hormone receptor was evaluated in vitro by displacement assay using [125I][D-Lys6]-GnRH as radioligand
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1811.13
Compound (SMILES): Clc1ccc(N2CCNCC2)nn1
InChIKey: DXPPQFXYIZTQCV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 198.66, ALogP 0.54, HBA 4, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): C[N+]1(C)CCN(c2cccc(F)c2)CC1.[I-]
InChIKey: LUJVIRPRSSBWKL-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: compound was evaluated for pKi
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 209.29, ALogP 1.72, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): O=C1NCCN(c2ccccn2)N1
InChIKey: QDJLAXWZNJYZPD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 178.2, ALogP 0.12, HBA 3, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): CN(c1ccc(Sc2cc(C3(C)COC(C)(C)O3)cs2)cc1)S(C)(=O)=O
InChIKey: HUDZAVXKZARLKW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.59, ALogP 4.29, HBA 6, HBD 0, PSA 55.84, QED 0.73
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 cerebral cortex membranes
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
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 cerebral cortex membranes
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 399.92, ALogP 4.85, HBA 4, HBD 0, PSA 46.84, QED 0.54
Compound (SMILES): CC1(C)CN(c2ccccc2)NC(=O)N1
InChIKey: WTYGFQCNFZDFGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 205.26, ALogP 1.5, HBA 2, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): CC1CN(c2ccccc2)NC(=O)N1
InChIKey: JAUBABGVZIISMG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 191.23, ALogP 1.11, HBA 2, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(NC(=O)C(=O)O)cc1)NC(C)=O
InChIKey: NFMSQLAKBDDECA-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 515.52, ALogP 1.22, HBA 8, HBD 5, PSA 180.36, QED 0.16
Compound (SMILES): c1ccc2c(c1)CCN(Cc1ccc(OCCCN3CCCCC3)cc1)C2
InChIKey: IBEFILCHUHYSKH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 364.53, ALogP 4.5, HBA 3, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): O=C1NCCN(c2cccc(O)c2)N1
InChIKey: JYKAPYQICZCDQM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 193.21, ALogP 0.43, HBA 3, HBD 3, PSA 64.6, QED 0.61
Compound (SMILES): OC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: OZHWKCSDZSJHKE-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 = 0.7413 nM (pChEMBL 9.130000114440918)
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), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 211.65, ALogP 1.37, HBA 2, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C(O)c1ccncc1
InChIKey: TWBYWOBDOCUKOW-UHFFFAOYSA-N
Target: Nicotinate phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XQN6
Assay: Inhibition of NAPRT (unknown origin)
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 123.11, ALogP 0.78, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): CCN1CCN(c2ccccc2)NC1=O
InChIKey: WWPSMCKIGQXENE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 205.26, ALogP 1.45, HBA 2, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): c1ccc(CC2CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC2)cc1
InChIKey: SRZKSKAKSQZZRQ-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 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 406.61, ALogP 5.4, HBA 3, HBD 0, PSA 15.71, QED 0.52
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](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: YLVSTHFZZCHRCL-ORUZXOCWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykinin receptor 2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 766.92, ALogP -2.5, HBA 11, HBD 10, PSA 301.24, QED 0.05
Compound (SMILES): CC(C)C[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)NCCCC(=O)O)C(C)C)C(N)=O
InChIKey: OKXLCQCBXLVKMG-DJNSEWAMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykinin receptor 2
Measurement: IC50 = 1652 nM (pChEMBL 5.78000020980835)
Descriptors: MW 719.88, ALogP -0.67, HBA 9, HBD 9, PSA 258.15, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: OYLGODCMXMYQFD-HLYNNXGTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykinin receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 768.91, ALogP -1.53, HBA 10, HBD 10, PSA 284.17, QED 0.06
Compound (SMILES): O=C1NCCN(c2cccc(-c3ccccn3)n2)N1
InChIKey: RRZYTFPLAAXMKF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 255.28, ALogP 1.18, HBA 4, HBD 2, PSA 70.15, QED 0.84