lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccoc1)c1cccnc1
InChIKey: DYOQGKXTOLQYGE-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): CCCCCCC1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: HMYHFTUKXYGDQG-MHTVFEQDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of Dopamine receptor D1 activity by functional cyclase assay using cell free homogenate of rat striatum
Measurement: EC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 279.38, ALogP 3.01, HBA 4, HBD 3, PSA 75.71, QED 0.55
Compound (SMILES): CCCCc1nn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HZRZZXFVGPKWLK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for AT1 receptor by displacing 125I[Sar, ILe8]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 431.54, ALogP 4.25, HBA 7, HBD 1, PSA 94.28, QED 0.43
Compound (SMILES): C#CCC1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: LWUHQVZWIKZZFZ-MYIOLCAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 233.27, ALogP 1.06, HBA 4, HBD 3, PSA 75.71, QED 0.53
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: RYMZZMVNJRMUDD-HGQWONQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase (BChE) assessed as inhibition of BTCh hydrolysis by Ellman method
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3COC(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: HQJKOUHLKGSJOE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 537.66, ALogP 6.19, HBA 7, HBD 1, PSA 90.93, QED 0.23
Compound (SMILES): Cc1cc(C(=O)CCC2CC[N+](C)(Cc3ccccc3)CC2)nn1-c1ccccc1
InChIKey: OQDJCMHCDIHYKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.56, ALogP 5.2, HBA 3, HBD 0, PSA 34.89, QED 0.4
Compound (SMILES): CCCCC1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: MMVLDBWARAYRHY-NCWAPJAISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 251.33, ALogP 2.23, HBA 4, HBD 3, PSA 75.71, QED 0.72
Compound (SMILES): CCCCc1nn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: STODEQQYGGTXOS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for AT1 receptor by displacing 125I[Sar, ILe8]AII radioligand in rabbit aorta membrane using 0.2% bovine serum albumin (BSA)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 431.54, ALogP 4.08, HBA 7, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
InChIKey: IOVGROKTTNBUGK-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: KPJZHOPZRAFDTN-ZRGWGRIASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 353.47, ALogP 1.94, HBA 4, HBD 2, PSA 57.5, QED 0.88
Compound (SMILES): COc1cc2cc(C(=O)CC(O)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: UCIMYDLZXBQNQY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 454.61, ALogP 4.91, HBA 5, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccn1Cc1ccc(F)cc1
InChIKey: UEQYRLJGCMWLDP-JYRVWZFOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 289.26, ALogP 2.23, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): CCCCc1nn(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CLIGTAMVAYBTCT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.56, ALogP 4.33, HBA 7, HBD 1, PSA 94.28, QED 0.35
Compound (SMILES): Cl.Cl.O=C(NC1CN2CCC1CC2)[C@H](Cc1ccc2ccccc2c1)N/C(=N/C1CCCCC1)NC1CCCCC1
InChIKey: FSYBLXQPVTYAGB-CEJSALQGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 529.77, ALogP 5.16, HBA 3, HBD 3, PSA 68.76, QED 0.34
Compound (SMILES): NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-GJZGRUSLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): Fc1ccc([C@@H]2CC3CCC(N3)[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-FTJRRQOFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine (0.5 nM) binding to Noradrenaline transporter
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): Fc1ccc([C@@H]2CC3CCC(N3)[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-PZZKWDHKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine (0.5 nM) binding to Noradrenaline transporter
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCCc3ccccc3C2=O)CC1
InChIKey: KBEZSZDCVSAXFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.5, ALogP 4.95, HBA 3, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-ZBFHGGJFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): NC[C@@H]1OC(c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-LOACHALJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of Dopamine receptor D1 activity by functional cyclase assay using cell free homogenate of rat striatum
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3ccccc3C2=O)CC1
InChIKey: CWYWUEUVHLRQJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 379.48, ALogP 4.56, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)n(C)c2cc1OC
InChIKey: USMKQGWAOUAYSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.59, ALogP 5.22, HBA 4, HBD 0, PSA 40.46, QED 0.36
Compound (SMILES): Fc1ccc([C@H]2CC3CCC(N3)[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-KNCVXQGMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine (0.5 nM) binding to Noradrenaline transporter
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
InChIKey: HXLAFSUPPDYFEO-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.58, HBA 5, HBD 2, PSA 59.95, QED 0.65
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-KVTDHHQDSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Inhibition of jack beans alpha-mannosidase
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): NC[C@@H]1OCCc2c1ccc(O)c2O
InChIKey: JBSRTZUQAXYSQB-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): COc1ccc(CC2Cc3c(ccc(O)c3O)[C@H](CN)O2)cc1
InChIKey: XSPPZAPYKHJYHP-RUINGEJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 315.37, ALogP 2.29, HBA 5, HBD 3, PSA 84.94, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
InChIKey: YKGYIDJEEQRWQH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.38, ALogP 1.81, HBA 5, HBD 3, PSA 114.5, QED 0.21
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-PJNXIOHISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity against ET A receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): NCC1c2ccccc2Cc2cc(Br)ccc21
InChIKey: LVTUDYZTQRSARZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserein from 5HT2A receptor F340L mutant expressed in NIH3T3 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 288.19, ALogP 3.44, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): NC[C@@H]1OC(C(c2ccccc2)c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: ILWGLMLPVXFDGW-LBAQZLPGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 361.44, ALogP 3.87, HBA 4, HBD 3, PSA 75.71, QED 0.62
Compound (SMILES): NC[C@@H]1OC(COCc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: JAZQRIDSKRIHDH-RUINGEJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 315.37, ALogP 2.26, HBA 5, HBD 3, PSA 84.94, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3ccccc3C2=O)CC1
InChIKey: AVNSTIVMFUJDDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor rat frontal cortex membrane
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 365.45, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3cc(F)ccc3C2=O)CC1
InChIKey: OWXLOVODAGXFLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 383.44, ALogP 4.3, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C(CCCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: ZIKZHUHXWBOXLZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 535.76, ALogP 6.72, HBA 5, HBD 1, PSA 63.24, QED 0.2
Compound (SMILES): C[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: VYOCYWDJTQRZLC-KCDKBNATSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity measured against alpha-L-fucosidase of bovine epididymis by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): OCC1NC(CO)[C@@H](O)C(O)C1O
InChIKey: CLVUFWXGNIFGNC-BQHSNLCNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat intestinal sucrase by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CCCCCCc1ccc2c(c1)Cc1ccccc1C2CN
InChIKey: WJPJNUGOFZCYAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 293.45, ALogP 4.8, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): NC[C@@H]1OC(COc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: KOHDNXKBNHHXKQ-INSVYWFGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of Dopamine receptor D1 activity by functional cyclase assay using cell free homogenate of rat striatum
Measurement: EC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.34, ALogP 2.12, HBA 5, HBD 3, PSA 84.94, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: VXDZXBKCZWAXOW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 507.7, ALogP 5.94, HBA 5, HBD 1, PSA 63.24, QED 0.27
Compound (SMILES): CC(/C=C/c1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: UAIYNMRLUHHRMF-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested in vitro for inhibition against 5-lipoxygenase in intact human neutrophils
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 316.33, ALogP 3.79, HBA 3, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): O=S(=O)(CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: AIYVFZXYZSCMIE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 557.78, ALogP 5.74, HBA 6, HBD 1, PSA 80.31, QED 0.22
Compound (SMILES): C#CCNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: OTQGSZPQJUEZOA-ZVAWYAOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 315.41, ALogP 2.88, HBA 4, HBD 3, PSA 61.72, QED 0.45
Compound (SMILES): Oc1ccc2c(c1O)CC(C1CCCCC1)O[C@H]2CNCc1ccccc1
InChIKey: CDEXVBIHAFJWIQ-KEKNWZKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 367.49, ALogP 4.45, HBA 4, HBD 3, PSA 61.72, QED 0.68
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CC(C)(C)C(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: MZITZRIMWCHQRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 563.74, ALogP 6.65, HBA 6, HBD 1, PSA 81.7, QED 0.2
Compound (SMILES): C=CCNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: NOOMHYKWRAKBNS-ZVAWYAOSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of Dopamine receptor D1 activity by functional cyclase assay using cell free homogenate of rat striatum
Measurement: EC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 317.43, ALogP 3.44, HBA 4, HBD 3, PSA 61.72, QED 0.44
Compound (SMILES): Oc1ccc2c(c1O)CC(C1CCCCC1)O[C@H]2CNC1CC1
InChIKey: JMLFTEUVKWTNSN-ZVAWYAOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 317.43, ALogP 3.41, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1-c1ccc(OCCCOc2cccc(CSCCc3ccccc3)c2)cc1)NS(=O)(=O)c1cccs1
InChIKey: NNDRPNPOLHKHSD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 671.91, ALogP 8.18, HBA 7, HBD 1, PSA 81.7, QED 0.1
Compound (SMILES): NCCCCCC(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
InChIKey: PEMUNVXTVRPTAA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards Melanocortin 4 receptor, expressed as negative log of the Ki value
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.56, ALogP 6.04, HBA 2, HBD 1, PSA 46.33, QED 0.34
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: CWPJXPVVERJSEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 380.51, ALogP 4.48, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): CC(C)NC(=O)CN1CCN(CCc2ccc(-c3cccc(N)n3)cc2)CC1
InChIKey: GJKKUWOOEFFGOH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 381.52, ALogP 2.02, HBA 5, HBD 2, PSA 74.49, QED 0.77
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2)n1
InChIKey: BTEINZDTJWUOFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 409.54, ALogP 4.24, HBA 5, HBD 1, PSA 58.28, QED 0.53
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(CCc4ccccc4)CC3)cc2)n1
InChIKey: JPLKZTMYLGJGRL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 386.54, ALogP 3.73, HBA 4, HBD 1, PSA 45.39, QED 0.67
Compound (SMILES): NC(=O)N1c2ccccc2CC(=O)c2ccccc21
InChIKey: CTRLABGOLIVAIY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.27, ALogP 2.64, HBA 2, HBD 1, PSA 63.4, QED 0.78
Compound (SMILES): NC[C@@H]1OC(c2cccc(O)c2)Cc2c1ccc(O)c2O
InChIKey: SVFKIIFLKICBPG-LOACHALJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 287.31, ALogP 2.12, HBA 5, HBD 4, PSA 95.94, QED 0.63
Compound (SMILES): NC[C@@H]1OC2(CCCCC2)Cc2c1ccc(O)c2O
InChIKey: MWZPAYJAPPEPRS-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 263.34, ALogP 2.37, HBA 4, HBD 3, PSA 75.71, QED 0.68
Compound (SMILES): CC(C)CN1CCN(CCc2ccc(-c3cccc(N)n3)cc2)CC1
InChIKey: SKHVMUAVXNDFIZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 338.5, ALogP 3.15, HBA 4, HBD 1, PSA 45.39, QED 0.88
Compound (SMILES): O=C(O)CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1
InChIKey: CRXHZADXSYCADC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 376.52, ALogP 5.85, HBA 2, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C
InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I-Sar1-Ile8]-Ang2 from human angiotensin 2 receptor type 1 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.53, ALogP 4.16, HBA 5, HBD 2, PSA 112.07, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
InChIKey: PJWPNDMDCLXCOM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 26860.9 nM (pChEMBL 4.570000171661377)
Descriptors: MW 352.48, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): NC[C@@H]1OC(CC2CCCC2)Cc2c1ccc(O)c2O
InChIKey: LRRXEOSYJLVRAV-MHTVFEQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 277.36, ALogP 2.62, HBA 4, HBD 3, PSA 75.71, QED 0.74
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(C(=O)Cc4ccccc4)CC3)cc2)n1
InChIKey: OGBDXFPHEQDXMH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.53, ALogP 3.26, HBA 4, HBD 1, PSA 62.46, QED 0.69
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CNC(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: AXSQIUFBWNPAML-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 536.68, ALogP 5.76, HBA 6, HBD 2, PSA 93.73, QED 0.24
Compound (SMILES): N=C(N)NCCCNC(=O)[C@H](CCCN=C(N)N)NCc1ccc2ccccc2c1
InChIKey: NBHMYLMOACSAPG-SFHVURJKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 412.54, ALogP 0.34, HBA 4, HBD 7, PSA 167.43, QED 0.15
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: YHXISWVBGDMDLQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A by spectrofluorimetric analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 268.74, ALogP 1.4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: HZFTWHZKERFIPD-YETVUXLRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Functional biological activity for Opioid receptor delta 1 was determined in vitro, on mouse vas deferens (MVD).
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1ccc2c(c1)N(CC(=O)N[C@H]1CCCN(C(=N)N)C1O)C(=O)[C@@H](NS(=O)(=O)Cc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIKey: CZMNWDRTMORPCH-JKWHCSCVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against human enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 558.66, ALogP 0.26, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): O=C(NS(=O)(=O)CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)c1cccs1
InChIKey: YHFDLIAMXJUKHP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 521.73, ALogP 6.19, HBA 5, HBD 1, PSA 63.24, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccccc1-c1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1cccs1
InChIKey: RODREHKJZDRDIM-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 438.36, ALogP 5.24, HBA 4, HBD 1, PSA 63.24, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)COC(=O)N3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: WIUSLLLTFQPYHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor in rat choroid plexus using [3H]N-methyl-mesulergine
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 628.79, ALogP 6.03, HBA 7, HBD 0, PSA 65.56, QED 0.18
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1O
InChIKey: WKEDVNSFRWHDNR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 213.24, ALogP 2.64, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1-c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)NS(=O)(=O)c1cccs1
InChIKey: WANMPAQUWIFOAZ-BYGJEXMUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 557.1, ALogP 7.31, HBA 5, HBD 1, PSA 76.13, QED 0.21
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: UUCLSDHQYDLBNN-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 307.44, ALogP 3.39, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCN2C(=O)OCc3cc(CCCCN4CCOCC4)ccc32)CC1
InChIKey: JDZYVIOTRKFEGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor in rat choroid plexus using [3H]N-methyl-mesulergine
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 523.65, ALogP 4.53, HBA 6, HBD 0, PSA 62.32, QED 0.34
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccs2)cc1
InChIKey: ONISZXSDXWTXDP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 640.71, ALogP 6.29, HBA 8, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: QBKUPBPJZQRXGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor in rat choroid plexus using [3H]N-methyl-mesulergine
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 630.83, ALogP 5.95, HBA 8, HBD 0, PSA 58.02, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: COOVPPBNHHFYDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor in rat choroid plexus using [3H]N-methyl-mesulergine
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 602.78, ALogP 5.17, HBA 8, HBD 0, PSA 58.02, QED 0.23
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: GSBVMQHIHUNHCO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 449.58, ALogP 3.26, HBA 6, HBD 1, PSA 97.38, QED 0.6
Compound (SMILES): O=C(CCc1ccccc1-c1cccc(CSCCc2ccccc2)c1)NS(=O)(=O)c1cccs1
InChIKey: WRTHARKMYHJTNQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 521.73, ALogP 6.33, HBA 5, HBD 1, PSA 63.24, QED 0.23
Compound (SMILES): O=C(CCc1ccccc1-c1ccccc1CSCCc1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: XNLHIHZVDIHXJA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 521.73, ALogP 6.33, HBA 5, HBD 1, PSA 63.24, QED 0.23
Compound (SMILES): O=C(CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: PAEDJFLSWUTAFB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 521.73, ALogP 6.33, HBA 5, HBD 1, PSA 63.24, QED 0.23
Compound (SMILES): COc1ccc2cc(CCC(C)=O)ccc2c1
InChIKey: BLXXJMDCKKHMKV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 228.29, ALogP 3.37, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)nc2)n1
InChIKey: YONOBYIBNBCDSJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 416.53, ALogP 4.25, HBA 7, HBD 1, PSA 98.06, QED 0.41
Compound (SMILES): CCC1(c2cccc(O)c2)CCCCN(C)C1
InChIKey: JLICHNCFTLFZJN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.35, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
InChIKey: WYDUSKDSKCASEF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.45, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Oc1c(I)cc(I)c2cccnc12
InChIKey: UXZFQZANDVDGMM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.95, ALogP 3.15, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
InChIKey: BJOKIOHBLROPGB-JQOLTRQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Functional biological activity for Opioid receptor delta 1 was determined in vitro, on mouse vas deferens (MVD).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 720.83, ALogP -2.11, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1
InChIKey: LCZZWLIDINBPRC-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: MAEIEVLCKWDQJH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.42, ALogP 3.04, HBA 5, HBD 3, PSA 118.72, QED 0.62
Compound (SMILES): Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
InChIKey: ZJJXGWJIGJFDTL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.55, ALogP 2.08, HBA 6, HBD 3, PSA 130.15, QED 0.6
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CCc3ccccc32)C1O.O=C(O)C(F)(F)F
InChIKey: GXAPLVSEUWKRRY-QTINZFDFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against human enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 528.64, ALogP 0.25, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: QRQVFZNLSJYBMO-JKWHCSCVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against human enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 558.66, ALogP 0.26, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
InChIKey: SAPNXPWPAUFAJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 418.97, ALogP 5.78, HBA 3, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CSc1cccc(-c2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: SEFQFOATCPAKJW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 417.58, ALogP 4.57, HBA 5, HBD 1, PSA 63.24, QED 0.57
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)NCc1ccccc1)CC(=O)NO
InChIKey: ALDQBTGTDJBFBQ-RTWAWAEBSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (HNC), MMP-8
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.55, ALogP 1.46, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIKey: LRZYXWIVLLNUPK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Activity against high affinity Angiotensin II receptor, type 1 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 415.55, ALogP 4.86, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): CCCC(=O)NCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: FPIZTGFSDBBQIE-MSOLQXFVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (HNC), MMP-8
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.54, ALogP 1.06, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: MGRJGBMUVSCADJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.48, ALogP 4.44, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): COc1ccc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)ccc2c1
InChIKey: HGNLDJVZZAVQMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 402.56, ALogP 5.87, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CCNC(C)Cc1cccc(C(F)(F)F)c1
InChIKey: DBGIVFWFUFKIQN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.26, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3cc(Cl)ccc23)=C1O
InChIKey: MUHQUBNBSBFKRL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Eight point inhibitory concentration against Cell division cycle 25 degree C was determined
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.67, ALogP 2.68, HBA 4, HBD 3, PSA 90.39, QED 0.7
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZEXLJFNSKAHNFH-SYKYGTKKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 610.72, ALogP 1.67, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RKLMJYJBGYXOFV-ZBBOUCKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)C(NS(=O)(=O)Cc3ccccc3)Cc3ccccc32)C1O.O=C(O)C(F)(F)F
InChIKey: WJZPEXRWYUCJNG-SEXYMNOQSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against human enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 514.61, ALogP -0.14, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: LZVZRPUWGPOYBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor in rat choroid plexus using [3H]N-methyl-mesulergine
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 616.8, ALogP 5.56, HBA 8, HBD 0, PSA 58.02, QED 0.21
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCN(c5cccc(C(F)(F)F)c5)CC4)ccc32)CC1
InChIKey: QUYWOUGBIFGWJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor in rat choroid plexus using [3H]N-methyl-mesulergine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 668.8, ALogP 6.96, HBA 7, HBD 0, PSA 48.79, QED 0.1
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO
InChIKey: IYJLBIPCLHKYKU-YADHBBJMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (HNC), MMP-8
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.56, ALogP 2.36, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): Fc1ccc([C@H]2CC3CCC(N3)[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-BEVRRMAYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine (0.5 nM) binding to Noradrenaline transporter
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO
InChIKey: ABOVSYRJLZIGMD-CTNGQTDRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.53, ALogP 2.22, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOCc1ccccc1)CC(=O)NO
InChIKey: QSONFBZTWRVCKO-PKTZIBPZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (HNC), MMP-8
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.58, ALogP 2.75, HBA 5, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(CCc3ccccc32)CC1
InChIKey: SKMFMSUPYCIHLQ-DNQXCXABSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 502.44, ALogP 4.21, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(-c3nn[nH]n3)cnc3ccccc23)cc1
InChIKey: PAHUVVNSHGPBOR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 460.55, ALogP 5.05, HBA 7, HBD 1, PSA 98.06, QED 0.39
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CC(C)C(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: CCCNLSVRJPFWGZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 549.71, ALogP 6.26, HBA 6, HBD 1, PSA 81.7, QED 0.21
Compound (SMILES): Nc1nc(NCCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KVFIFVMFYLZJBZ-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 392.46, ALogP 0.4, HBA 10, HBD 5, PSA 151.57, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1
InChIKey: IVSRQATZVDQHTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor in rat choroid plexus using [3H]N-methyl-mesulergine
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 692.85, ALogP 7.62, HBA 7, HBD 0, PSA 54.09, QED 0.13
Compound (SMILES): Cc1ncsc1CCCl
InChIKey: PCLITLDOTJTVDJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 161.66, ALogP 2.23, HBA 2, HBD 0, PSA 12.89, QED 0.61