lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OCC1C2CC3CCC1N3C/C2=C\c1cccc(Cl)c1
InChIKey: NULBFCVSTMAXPP-VGOFMYFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 331.84, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(O)COc1ccc(CC2=C(n3ccc4ccccc43)c3ccccc3C(=O)C2=O)cc1
InChIKey: YQJMVRXKMBCFBZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP)
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 437.45, ALogP 4.37, HBA 5, HBD 1, PSA 85.6, QED 0.45
Compound (SMILES): O=C(O)COc1ccc(CC2=C(c3ccccc3)c3ccccc3C(=O)C2=O)cc1
InChIKey: PCTIAHBTEQYRAB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP)
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 398.41, ALogP 3.96, HBA 4, HBD 1, PSA 80.67, QED 0.64
Compound (SMILES): CC[C@@H]1C[N+]2([O-])CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: KXNRITUKNSFMGJ-CUKABGIGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125]IBNtxA from mouse MOR stably expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 6902 nM (pChEMBL 5.159999847412109)
Descriptors: MW 414.5, ALogP 3.84, HBA 5, HBD 1, PSA 83.61, QED 0.26
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VFEZBZKVMQPXIZ-WUJWULDRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 361.4, ALogP 1.45, HBA 4, HBD 5, PSA 131.52, QED 0.28
Compound (SMILES): CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(=O)O
InChIKey: UZJMFTZTANKNSL-HNNXBMFYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 1.66, HBA 4, HBD 4, PSA 120.52, QED 0.57
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12)OCc1c[nH]cn1
InChIKey: VKTIKXABSICUSS-DEOSSOPVSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 470.53, ALogP 3.57, HBA 4, HBD 5, PSA 127.69, QED 0.23
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Br)cc1)CCCC2
InChIKey: FQABKSSRXRPGDZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Enhanced 0.5 nM [3H]CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA
Measurement: EC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 336.25, ALogP 4.2, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2
InChIKey: OTZVBZFYMFTYKH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Enhanced 0.5 nM [3H]CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 291.8, ALogP 4.09, HBA 3, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIKey: QJCQJXOEXKINTC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.36, ALogP 3.44, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): c1cc(N2CCNCC2)c2occc2c1
InChIKey: KFVKNZPFYQDNAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 202.26, ALogP 1.84, HBA 3, HBD 1, PSA 28.41, QED 0.76
Compound (SMILES): CC(C)CC(C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: RTQVUYOWZRGAHW-WUJWULDRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 346.38, ALogP 2.03, HBA 3, HBD 4, PSA 119.49, QED 0.55
Compound (SMILES): CC(C)C[C@H](S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DAGRYZWVOKUXEM-GJZGRUSLSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 334.44, ALogP 2.62, HBA 3, HBD 4, PSA 82.19, QED 0.59
Compound (SMILES): Fc1ccc2ccoc2c1N1CCNCC1
InChIKey: NTJMWPWHUJJIOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 220.25, ALogP 1.98, HBA 3, HBD 1, PSA 28.41, QED 0.8
Compound (SMILES): Cc1cc2cccc(N3CCNCC3)c2o1
InChIKey: VLBMAHOFJUHTIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 216.28, ALogP 2.15, HBA 3, HBD 1, PSA 28.41, QED 0.79
Compound (SMILES): c1cc2c(c(N3CCNCC3)c1)CCCC2
InChIKey: FBPPFIPXMJEJCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 216.33, ALogP 1.98, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): C=CC[N+](C)(C)c1ccccc1O.[Br-]
InChIKey: FWJMZCMFRKLQEQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 178.26, ALogP 2.15, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): C=CC[N+](C)(C)c1ccccc1OC.[Br-]
InChIKey: XILMHLLIGSZBJJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 192.28, ALogP 2.45, HBA 1, HBD 0, PSA 9.23, QED 0.53
Compound (SMILES): O=C(O)C[C@@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: WHQCRUOBSQLFAS-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.45, ALogP 0.6, HBA 5, HBD 4, PSA 118.97, QED 0.52
Compound (SMILES): O=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: IBBDZRORXASUQY-BOPFTXTBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 3.89, HBA 3, HBD 2, PSA 71.19, QED 0.54
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc2c1CCOC2=O
InChIKey: XJGFIPURTFEPNE-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 310.31, ALogP 2.23, HBA 4, HBD 2, PSA 80.42, QED 0.66
Compound (SMILES): O=C1Nc2cccc(C3CCNCC3)c2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: GHRJDUDIROBWRM-GDNBJRDFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.42, ALogP 2.69, HBA 4, HBD 3, PSA 83.22, QED 0.57
Compound (SMILES): O=C1C=C(c2c[nH]c3cc(C(=O)O)ccc23)c2ccccc2C1=O
InChIKey: OXDOZKKQIRLPEN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 317.3, ALogP 3.06, HBA 3, HBD 2, PSA 87.23, QED 0.71
Compound (SMILES): O=C1C=C(c2c[nH]c3ccc(C(=O)O)cc23)c2ccccc2C1=O
InChIKey: ALPUWNZRHBMXIQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 317.3, ALogP 3.06, HBA 3, HBD 2, PSA 87.23, QED 0.71
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)C(C)(C)N)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.O=C(O)C(F)(F)F
InChIKey: UGKSOWGQINMOFO-FTBISJDPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human Growth hormone secretagogue receptor type 1 using competitive binding assay with radiolabeled [35S]-MK-0677 expressed as IC50
Measurement: IC50 = 590.5 nM (pChEMBL 6.230000019073486)
Descriptors: MW 564.75, ALogP 2.45, HBA 7, HBD 2, PSA 139.11, QED 0.29
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.O=C(O)C(F)(F)F
InChIKey: DHQUQNWDSJVANI-PEADMDKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human Growth hormone secretagogue receptor type 1 using competitive binding assay with radiolabeled [35S]-MK-0677 expressed as IC50
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 623.77, ALogP 0.15, HBA 9, HBD 4, PSA 188.44, QED 0.16
Compound (SMILES): NCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: CYWIXOJNNLFDHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 385.36, ALogP 4.77, HBA 3, HBD 1, PSA 43.84, QED 0.51
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2c(CCl)cccc21
InChIKey: PENUREVAVQXFHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.79, ALogP 6.05, HBA 2, HBD 0, PSA 17.82, QED 0.3
Compound (SMILES): C=CC[N+](C)(C)c1ccc(O)cc1.[Br-]
InChIKey: QOSUHXVQYZMUGG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 178.25, ALogP 2.15, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCP(=O)(O)OCc1cccc(Oc2ccccc2)c1
InChIKey: XJWBRRSTGDFXKA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Tested for inhibition of [3H]cholesteryl linoleate(CE) transfer from donor HDL to acceptor LDL driven by recombinant human Cholesteryl ester transfer protein
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 460.6, ALogP 8.88, HBA 3, HBD 1, PSA 55.76, QED 0.18
Compound (SMILES): C=CC[N+](C)(C)c1cccc(OC)c1.[Br-]
InChIKey: AMBSBWGJYYRGSQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.28, ALogP 2.45, HBA 1, HBD 0, PSA 9.23, QED 0.53
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCNCC2)c2ccccc21
InChIKey: ZXWYURDDEARWLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 286.38, ALogP 2.1, HBA 4, HBD 2, PSA 58.95, QED 0.91
Compound (SMILES): CC(=O)SCCC(=O)N1Cc2ccccc2C1C(=O)O
InChIKey: USVPXSDGAKWRCO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 293.34, ALogP 1.82, HBA 4, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CCCCCCCCCCCCCCCP(=O)(O)OCc1ccccc1
InChIKey: VRJHXEJHTKEMAK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Tested for inhibition of [3H]cholesteryl linoleate(CE) transfer from donor HDL to acceptor LDL driven by recombinant human Cholesteryl ester transfer protein
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.53, ALogP 7.48, HBA 2, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): O=C1Nc2cccc(CCO)c2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: KJUURYWTEJSJCF-WQLSENKSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 324.34, ALogP 1.76, HBA 4, HBD 3, PSA 91.42, QED 0.59
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)cc(N(C)CCc3ccccn3)n2)ccc1O
InChIKey: GREQBSJJGDAHBG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.51, ALogP 5.5, HBA 4, HBD 1, PSA 49.25, QED 0.47
Compound (SMILES): c1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: FDOZNCJWYJMHAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.4, ALogP 3.49, HBA 2, HBD 1, PSA 22.27, QED 0.8
Compound (SMILES): c1cc(N2CCNCC2)c2[nH]ccc2c1
InChIKey: XKDAUEWDPSMDGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 201.27, ALogP 1.58, HBA 2, HBD 2, PSA 31.06, QED 0.73
Compound (SMILES): c1cc(N2CCNCC2)c2sccc2c1
InChIKey: KAIYEAVSYUNYRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 218.32, ALogP 2.31, HBA 3, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): C=CC[N+](C)(C)c1cccc(O)c1.[Br-]
InChIKey: IPBISETURCOQNT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 178.26, ALogP 2.15, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): C=CC[N+](C)(C)c1ccc(OC)cc1.[Br-]
InChIKey: ATLVBIROVNAFQQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.28, ALogP 2.45, HBA 1, HBD 0, PSA 9.23, QED 0.53
Compound (SMILES): C=CC[N+](C)(C)c1ccc(OC(C)=O)cc1.[Br-]
InChIKey: RGXHTWLZTKSYGO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.29, ALogP 2.36, HBA 2, HBD 0, PSA 26.3, QED 0.34
Compound (SMILES): CC(=O)SCC(C)C(=O)N1Cc2ccccc2C1C(=O)O
InChIKey: AGUASHNUCSCZGU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 307.37, ALogP 2.07, HBA 4, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CC(=O)SCC(C)C(=O)N1CCc2ccccc2C1C(=O)O
InChIKey: RQNJZJWVHWXXPD-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.4, ALogP 2.11, HBA 4, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CC(=O)SCC(C)C(=O)N1CCc2ccccc2C1
InChIKey: TVAODHVHCGFVSI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 277.39, ALogP 2.49, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCCP(=O)(O)OCc1ccoc1
InChIKey: QVRJVIQXFXDTHW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Tested for inhibition of [3H]cholesteryl linoleate(CE) transfer from donor HDL to acceptor LDL driven by recombinant human Cholesteryl ester transfer protein
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.46, ALogP 6.68, HBA 3, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCP(=O)(O)Oc1ccc2ccccc2c1
InChIKey: LSSDPQMBLNLIAF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Tested for inhibition of [3H]cholesteryl linoleate(CE) transfer from donor HDL to acceptor LDL driven by recombinant human Cholesteryl ester transfer protein
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 404.53, ALogP 8.11, HBA 2, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCP(=O)(O)OCc1ccccc1
InChIKey: QOGFGOJVUVSJLV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Tested for inhibition of [3H]cholesteryl linoleate(CE) transfer from donor HDL to acceptor LDL driven by recombinant human Cholesteryl ester transfer protein
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.5, ALogP 7.09, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): C=C1/C(=C/C=C2/CCC[C@]3(C)C([C@H](C)CCCC(C)(C)O)CC[C@@]23C)C[C@@H](O)C[C@@H]1O
InChIKey: JJWHREWZPKIMHU-UUDRGOLJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Effective concentration required for inhibition of Vitamin D3 receptor
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 430.67, ALogP 6.09, HBA 3, HBD 3, PSA 60.69, QED 0.48
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: ZXUYYZPJUGQHLQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 348.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): Cc1sc(N)c(C(=O)c2ccccc2)c1C
InChIKey: JTKCGRTZGKUQJP-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 231.32, ALogP 3.18, HBA 3, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): Cc1ccccc1C(=O)N1c2ccc(F)cc2[C@@H](Nc2ccc(F)cc2)C[C@H]1C
InChIKey: PLSOFNMUJDWSIL-ZHRRBRCNSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 392.45, ALogP 5.87, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCc1nnc(S)n1-c1ccccc1
InChIKey: GILIMJSCUOWWRU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Tested for inhibition of [3H]cholesteryl linoleate(CE) transfer from donor HDL to acceptor LDL driven by recombinant human Cholesteryl ester transfer protein
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 359.58, ALogP 6.41, HBA 4, HBD 1, PSA 30.71, QED 0.33
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
InChIKey: HTMNINCXKXABOI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat histamine H3 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 323.82, ALogP 2.29, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)OCc1ccccc1
InChIKey: JZXQEVNCLGXAGD-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 588.7, ALogP 4.24, HBA 8, HBD 1, PSA 103.4, QED 0.3
Compound (SMILES): COc1cc(CN(c2ccccc2)C2CCN(C3(C)CCN(C(=O)c4c(C)cc[n+]([O-])c4C)CC3)CC2)cc(OC)c1OC
InChIKey: XNIKKAIOXIWPDI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 602.78, ALogP 5.13, HBA 7, HBD 0, PSA 81.42, QED 0.25
Compound (SMILES): O=C(O)CCCC/C=C(/c1cccnc1)c1ccccc1-c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIKey: STKBASKYRYYRSC-QQXSKIMKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 529.68, ALogP 7.29, HBA 5, HBD 2, PSA 105.32, QED 0.21
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(Cc3cnc(N)nc3N)cc21
InChIKey: FINUXCYWQMOVRZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 295.39, ALogP 2.84, HBA 5, HBD 3, PSA 89.85, QED 0.79
Compound (SMILES): COc1ccc([N+](C)(C)Cc2ccccc2)cc1.[Br-]
InChIKey: PGOOKOANQKXXRE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.34, ALogP 3.46, HBA 1, HBD 0, PSA 9.23, QED 0.75
Compound (SMILES): COc1cccc([N+](C)(C)Cc2ccccc2)c1.[Br-]
InChIKey: JMDQXUGSXIDFCX-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.34, ALogP 3.46, HBA 1, HBD 0, PSA 9.23, QED 0.75
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.O=C(O)C(F)(F)F
InChIKey: DHQUQNWDSJVANI-SJEIDVEUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human Growth hormone secretagogue receptor type 1 using competitive binding assay with radiolabeled [35S]-MK-0677 expressed as IC50
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 623.77, ALogP 0.15, HBA 9, HBD 4, PSA 188.44, QED 0.16
Compound (SMILES): CC(=O)SCC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: JOXYJWCHVDBFQT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.4, ALogP 1.94, HBA 4, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)[C@H](CO)NC(=O)CN)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: CIKDYZHNAWXDEF-PEADMDKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human Growth hormone secretagogue receptor type 1 using competitive binding assay with radiolabeled [35S]-MK-0677 expressed as IC50
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 587.7, ALogP -0.54, HBA 8, HBD 4, PSA 171.37, QED 0.27
Compound (SMILES): COC[C@H]1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)C[C@@H]1OC
InChIKey: OIDVPYVEQGDGOF-AKJLYKBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was evaluated for its affinity to the binding domain of immunophilin FK506 binding protein 12
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 555.67, ALogP 1.38, HBA 10, HBD 2, PSA 141.06, QED 0.23
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: CUKNPNWUDXMULC-ULQDDVLXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible Inhibition constants against IL-1 beta converting enzyme (ICE)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.47, ALogP -0.03, HBA 7, HBD 3, PSA 162.42, QED 0.44
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: WWXVBTMGCZZKLP-ARENWVFISA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible Inhibition constants against IL-1 beta converting enzyme (ICE)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 345.35, ALogP -1.3, HBA 5, HBD 5, PSA 161.9, QED 0.35
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: GNKDKYIHGQKHHM-RJKLHVOGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK293T cells after 3 hrs by HTRF assay
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 3370.92
Compound (SMILES): CC(=O)Oc1cccc([N+](C)(C)Cc2ccccc2)c1.[Br-]
InChIKey: OFXXGBLVWBUSSF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.35, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CC(=O)Oc1ccccc1[N+](C)(C)Cc1ccccc1.[Br-]
InChIKey: RVMNMWBKJDVRTE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.35, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(C)NC(CCc1ccccc1)C(=O)O)C(C(=O)O)C2
InChIKey: CMPAGYDKASJORH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.52, ALogP 2.11, HBA 6, HBD 3, PSA 125.4, QED 0.48
Compound (SMILES): O=C(CC(c1ccc(Cl)cc1)c1ccccn1)NCCc1c[nH]cn1
InChIKey: DYSJRNDWTMFCAH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against H3 receptor in guinea pig brain using [3H]N-alpha-methyl histamine as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.84, ALogP 3.34, HBA 3, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): C=CC[N+](C)(C)Cc1cccc(OC)c1.[Br-]
InChIKey: MREZQIFLMGEOEF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.31, ALogP 2.46, HBA 1, HBD 0, PSA 9.23, QED 0.53
Compound (SMILES): CC1=COc2c(cccc2N2CCNCC2)O1
InChIKey: QUFVTWOEEXQODO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 232.28, ALogP 1.73, HBA 4, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): C1=COc2c(cccc2N2CCNCC2)O1
InChIKey: IJSAMIJTSZEIQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 218.26, ALogP 1.34, HBA 4, HBD 1, PSA 33.73, QED 0.77
Compound (SMILES): COc1cccc(N2CCNCC2)c1OC
InChIKey: CHCSADXLBWHWOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 222.29, ALogP 1.11, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): COc1cccc(N2CCNCC2)c1
InChIKey: PZIBVWUXWNYTNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 192.26, ALogP 1.1, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(I)cc1Cl
InChIKey: CITPUJYNYUEWLI-IZZDOVSWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 443.71, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): COc1ccccc1[N+](C)(C)Cc1ccccc1.[Br-]
InChIKey: LWSRWLODOALHPC-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.34, ALogP 3.46, HBA 1, HBD 0, PSA 9.23, QED 0.75
Compound (SMILES): COc1ccc(C(=O)COc2ccc([N+](C)(C)C)cc2)cc1OC.[Br-]
InChIKey: PMDWXGKNFDLDFV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.4, ALogP 3.16, HBA 4, HBD 0, PSA 44.76, QED 0.58
Compound (SMILES): COc1ccc(C(=O)COc2cccc([N+](C)(C)Cc3ccccc3)c2)cc1OC.[Br-]
InChIKey: UKWOOJHYOCSBIH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 406.5, ALogP 4.73, HBA 4, HBD 0, PSA 44.76, QED 0.38
Compound (SMILES): COc1ccc(C(=O)COc2cccc([N+](C)(C)C)c2)cc1OC.[Br-]
InChIKey: ISZCQDVCUBBZJZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.4, ALogP 3.16, HBA 4, HBD 0, PSA 44.76, QED 0.58
Compound (SMILES): CC(CS)C(=O)N1CCc2ccccc2C1C(=O)O
InChIKey: DMGKNMLYAQKRNE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 279.36, ALogP 1.76, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): CC(CS)C(=O)N1Cc2ccccc2C1C(=O)O
InChIKey: VIULVJZBDAPFFD-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.33, ALogP 1.72, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): Clc1ccc(C(CCNCCc2c[nH]cn2)c2ccccn2)cc1
InChIKey: ZVNHZWIGMSZHHI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]pyrilamine from histamine H1 receptor in male Sprague-Dawley rat brain membranes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.86, ALogP 3.81, HBA 3, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccc(C#N)cc3)c3ccccc3)CC2)CC1
InChIKey: AOWLRXYVDVTOJD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 537.71, ALogP 4.97, HBA 5, HBD 0, PSA 77.52, QED 0.33
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3cccc(C#N)c3)c3ccccc3)CC2)CC1
InChIKey: UALHUWYCEAVLAG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 537.71, ALogP 4.97, HBA 5, HBD 0, PSA 77.52, QED 0.33
Compound (SMILES): Clc1ccc(C(CCNCCCCc2c[nH]cn2)c2ccccn2)cc1
InChIKey: YZQOOIBEGBPDFU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]pyrilamine from histamine H1 receptor in male Sprague-Dawley rat brain membranes
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 368.91, ALogP 4.59, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3C#N)c3ccccc3)CC2)CC1
InChIKey: AZJZWAKIHZVOES-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 537.71, ALogP 4.97, HBA 5, HBD 0, PSA 77.52, QED 0.33
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)cc1OC(C)=O
InChIKey: BVIKBMYJXPYNNC-JXMROGBWSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Rous sarcoma virus (strain Prague C) (RSV-PrC)
UniProt: P03354
Assay: Inhibition of rous sarcoma virus (RSV) Integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.41, ALogP 4.18, HBA 7, HBD 0, PSA 91.79, QED 0.46
Compound (SMILES): CN(CCc1c[nH]cn1)C(=O)CC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: UMWQGCHBOCVGSL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against H3 receptor in guinea pig brain using [3H]N-alpha-methyl histamine as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 368.87, ALogP 3.68, HBA 3, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCCCCP(=O)(O)OCc1ccccc1
InChIKey: JMCCRUBSKWXVAM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Tested for inhibition of [3H]cholesteryl linoleate(CE) transfer from donor HDL to acceptor LDL driven by recombinant human cholesteryl ester transfer protein
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.61, ALogP 8.65, HBA 2, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1
InChIKey: YFEPUDFZMYDTMF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.7, ALogP 5.1, HBA 4, HBD 0, PSA 53.73, QED 0.34
Compound (SMILES): C=CC[N+](C)(C)Cc1cccc(O)c1.[Br-]
InChIKey: YJWHIHOYLCYAAA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.28, ALogP 2.15, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): C=CCC[N+](C)(C)c1ccccc1O.[Br-]
InChIKey: UHQQTNOFNNJVLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 192.28, ALogP 2.54, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): CC(=O)Oc1ccc([N+](C)(C)Cc2ccccc2)cc1.[Br-]
InChIKey: GSSUYTWKNIUTII-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.35, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3cccc(C(F)(F)F)c3)c3ccc(C)cc32)cc1
InChIKey: GEQRNVLJQABVRV-JPYJTQIMSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 438.49, ALogP 6.91, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3cccc(C)c3)c3ccc(C)cc32)cc1
InChIKey: GRDGBQLYQBVRMN-YKSBVNFPSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 384.52, ALogP 6.2, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccccc1
InChIKey: XTYJQBUILMRWGE-UKTHLTGXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 283.37, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccccc3)CC2)CC1
InChIKey: MZQMHNMMAJJJCC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.59, ALogP 4.87, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc(Cl)cc3)CC2)CC1
InChIKey: AQZFFMQBFOQLGR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 440.03, ALogP 5.53, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: NCDCQNWXYJMYAZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 481.68, ALogP 6.6, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): CN(CCCc1c[nH]cn1)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: YSBZGIJBIATWMA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]pyrilamine from histamine H1 receptor in male Sprague-Dawley rat brain membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 368.91, ALogP 4.54, HBA 3, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)Cc3ccccc3)CC2)CC1
InChIKey: QDOTVMNTDPQVQO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 509.74, ALogP 6.46, HBA 3, HBD 0, PSA 26.79, QED 0.37
Compound (SMILES): CN(CCCCc1c[nH]cn1)C(=O)CC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: ZXXVRXKRXSJBCZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against H3 receptor in guinea pig brain using [3H]N-alpha-methyl histamine as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.92, ALogP 4.46, HBA 3, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): O=C(CC(c1ccc(Cl)cc1)c1ccccn1)NCCCCc1c[nH]cn1
InChIKey: ANIHOXRCRZIORL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against H3 receptor in guinea pig brain using [3H]N-alpha-methyl histamine as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 382.9, ALogP 4.12, HBA 3, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VDHNKZWDTAZSFR-UFYCRDLUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human Growth hormone secretagogue receptor type 1 using competitive binding assay with radiolabeled [35S]-MK-0677 expressed as IC50
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 522.6, ALogP -0.38, HBA 8, HBD 6, PSA 197.15, QED 0.11
Compound (SMILES): Cc1ccc2cccc(OC(=O)/C=C/c3ccc(O)c(O)c3)c2n1
InChIKey: UMTKJZMUVSNGQY-JXMROGBWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 321.33, ALogP 3.57, HBA 5, HBD 2, PSA 79.65, QED 0.33
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](NC(=O)C(C)(C)N)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.O=C(O)C(F)(F)F
InChIKey: UGKSOWGQINMOFO-VZYDHVRKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human Growth hormone secretagogue receptor type 1 using competitive binding assay with radiolabeled [35S]-MK-0677 expressed as IC50
Measurement: IC50 = 8.12 nM (pChEMBL 8.09000015258789)
Descriptors: MW 564.75, ALogP 2.45, HBA 7, HBD 2, PSA 139.11, QED 0.29
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.O=C(O)C(F)(F)F
InChIKey: SPENCPCHRADLJP-UMIAIAFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human Growth hormone secretagogue receptor type 1 using competitive binding assay with radiolabeled [35S]-MK-0677 expressed as IC50
Measurement: IC50 = 828.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 566.72, ALogP 1.03, HBA 8, HBD 3, PSA 159.34, QED 0.24
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: IIRZCWUQUBSIPF-XZNUVMSOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in HEK293 cell membranes incubated for 60 mins
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 384.48, ALogP 3.52, HBA 5, HBD 2, PSA 74.79, QED 0.48
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NC2CC3CCC(C2)N3C)c2ccccc21
InChIKey: AFOFVIBWSLOHFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 342.44, ALogP 2.57, HBA 5, HBD 1, PSA 59.27, QED 0.91
Compound (SMILES): CCn1c(=O)n(C(=O)NC2CC3CCC(C2)N3C)c2ccccc21
InChIKey: MZRKHUUDDHJVHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Tested for its agonist potency against the 5-hydroxytryptamine 4 receptor located in the rat esophageal tunica muscularis mucosae
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 328.42, ALogP 2.01, HBA 5, HBD 1, PSA 59.27, QED 0.92
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)OCC
InChIKey: JCVOQMKUHSUGEJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 526.63, ALogP 3.06, HBA 8, HBD 1, PSA 103.4, QED 0.42
Compound (SMILES): CN(CCCCc1c[nH]cn1)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: QJPBTFRGWJLPSI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]pyrilamine from histamine H1 receptor in male Sprague-Dawley rat brain membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.94, ALogP 4.93, HBA 3, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): N=C(CC(c1ccc(Cl)cc1)c1ccccn1)NCCc1c[nH]cn1
InChIKey: LUDPNDHEIUSERM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against H3 receptor in guinea pig brain using [3H]N-alpha-methyl histamine as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.86, ALogP 3.79, HBA 3, HBD 3, PSA 77.45, QED 0.45
Compound (SMILES): O=C(NCCCCc1c[nH]cn1)NCCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: PWSIXOXFPXIHAG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]pyrilamine from histamine H1 receptor in male Sprague-Dawley rat brain membranes
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 411.94, ALogP 4.3, HBA 3, HBD 3, PSA 82.7, QED 0.43