lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCCCCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: CPNALNLIIHYJQS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human Melatonin receptor type 1A stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 596.81, ALogP 7.93, HBA 4, HBD 2, PSA 76.66, QED 0.11
Compound (SMILES): COc1cc2c(cc1OCCCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2=O
InChIKey: CQTCGHFYKNNGHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 452.53, ALogP 5.14, HBA 6, HBD 0, PSA 64.8, QED 0.46
Compound (SMILES): CCc1cc(NC(=O)N2CCc3cc(OC)c(C(F)(F)F)cc32)cc(-c2cccnc2)c1
InChIKey: WHIABSZOSLXOTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.45, ALogP 5.93, HBA 3, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCCN1CCC(c2noc3ccccc23)CC1
InChIKey: ZDCLHBFINMVMFC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 422.53, ALogP 5.08, HBA 6, HBD 0, PSA 64.8, QED 0.35
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: GUFAQOUWNNKLJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 412.46, ALogP 4.44, HBA 6, HBD 0, PSA 64.8, QED 0.53
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(Br)cc(-c3cccnc3)c1)CC2
InChIKey: FNWNLUXEHHLLML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 492.3, ALogP 6.13, HBA 3, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)cc(-c3cccnc3)c1)CC2
InChIKey: RRJLJKRFFRZRAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 431.39, ALogP 5.51, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3ccccc23)CC1
InChIKey: XLLSZDJAXFXJTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 408.5, ALogP 4.69, HBA 6, HBD 0, PSA 64.8, QED 0.4
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1C
InChIKey: WKMBYFWOGYETAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 410.49, ALogP 5.13, HBA 5, HBD 0, PSA 55.57, QED 0.4
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3ccc(F)cc23)CC1
InChIKey: BNEJDVPNHDRBGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): COc1ccc(N)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: GYKOWUGFJRYKTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 399.47, ALogP 4.21, HBA 6, HBD 1, PSA 73.75, QED 0.47
Compound (SMILES): Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIKey: GTVPOLSIJWJJNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 298.35, ALogP 1.38, HBA 7, HBD 3, PSA 87.89, QED 0.64
Compound (SMILES): CCCCCC(O)CC[C@@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-TZHYSIJRSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): COc1ccc2[nH]c3c(C)nccc3c2c1
InChIKey: XYYVPBBISSKKQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-hydroxytryptamine 5A receptor using lysergic acid diethylamide (LSD) as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): O=C1CC[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCSc1nn[nH]n1
InChIKey: CSYHDBJGSZIDDS-FNPGKKEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 387.51, ALogP 2.22, HBA 6, HBD 2, PSA 95, QED 0.37
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: OQZOXHCRSXYSPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of heterologously expressed human cytochrome P450 2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.37, ALogP 4.42, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccncc3)c1)CC2
InChIKey: QDVHEIVLSTYDLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.47, ALogP 6.08, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): c1ccc2c(c1)CCNC2
InChIKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of bovine phenylethylamine N-methyl-transferase (PNMT) using radiochemical assay.
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 133.19, ALogP 1.33, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: WBGZTUVFDUVQKY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human cytochrome P450 1A2.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.41, ALogP 5.2, HBA 5, HBD 1, PSA 76.58, QED 0.6
Compound (SMILES): CCCCCC(O)CC[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-BHWOMJMDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibitory activity against human EP4 receptor expressed in HEK293 ebna cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
InChIKey: ALWKGYPQUAPLQC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): C=CCCCCC1=NC(CCCCCCCCC)CC1
InChIKey: NNAFMHTUNBLVDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Tested for in vitro inhibition of acetylcholinesterase
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.5, ALogP 6.48, HBA 1, HBD 0, PSA 12.36, QED 0.27
Compound (SMILES): COc1cccc2c1C(CNCCCc1ccccc1)CCO2
InChIKey: SJHRGGQBEYKSMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 311.43, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: GIUZEIJUFOPTMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 394.86, ALogP 5.13, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: ZETBBVYSBABLHL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human cytochrome P450 1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.41, ALogP 5.5, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): Oc1cc(-c2c[nH]c3ccccc23)nc2cc3c(cc12)OCO3
InChIKey: VCUYWIGKJZXRHY-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 304.3, ALogP 3.82, HBA 4, HBD 2, PSA 67.37, QED 0.56
Compound (SMILES): Oc1cc(-c2cccs2)nc2cc3c(cc12)OCO3
InChIKey: NMFTWAYYGHNSDJ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 271.3, ALogP 3.4, HBA 5, HBD 1, PSA 51.58, QED 0.74
Compound (SMILES): Oc1cc(-c2ccco2)nc2cc3c(cc12)OCO3
InChIKey: BBSBPOLEPQRKSF-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 255.23, ALogP 2.93, HBA 5, HBD 1, PSA 64.72, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CCC2=O)CC1
InChIKey: MQHOGPLXAXSQAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.44, ALogP 1.75, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): COc1cccc2c1OCCC2CNCCCc1ccccc1
InChIKey: BMTDXVFJZOZCGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.43, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)cc1
InChIKey: PSDDXWCDOMBHRG-OZDAUYEJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 495.71, ALogP 6.93, HBA 3, HBD 0, PSA 26.79, QED 0.3
Compound (SMILES): CCN(C)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: XXYWMUQVIARGKN-NUNAXRQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 4346 nM (pChEMBL 5.360000133514404)
Descriptors: MW 377.53, ALogP 4.54, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: ZMSCROSNCXBMOP-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 513.62, ALogP 3.11, HBA 7, HBD 5, PSA 136.99, QED 0.22
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)cc1
InChIKey: OWHRWRHRTWMBKN-UHFFFAOYSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in mouse vas deferens
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.45, ALogP 3.21, HBA 5, HBD 0, PSA 43.7, QED 0.63
Compound (SMILES): C/C(=C\c1cc(C(=O)/C=C/c2ccccc2)cn1C)C(=O)NO
InChIKey: FFVLTQKPCUJNHQ-PEGOPYGQSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.35, ALogP 2.83, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1)OCc1ccccc1
InChIKey: WWMZNJLMVSBAMA-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 591.69, ALogP 4.51, HBA 8, HBD 5, PSA 146.22, QED 0.13
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: TXODNKQQNPHMMZ-UBRQYEGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.56, ALogP 4.93, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): CCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: BPRFXQUBSPXGEH-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 529.62, ALogP 3.33, HBA 8, HBD 5, PSA 146.22, QED 0.21
Compound (SMILES): CCCN1[C@@H]2CC[C@H]1C[C@@H](N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: MPRXVSJYTYGFJP-GPOLMCQNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 419.61, ALogP 5.71, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: JNPBFUYIIHKFLC-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 527.64, ALogP 3.36, HBA 7, HBD 5, PSA 136.99, QED 0.22
Compound (SMILES): COc1ccc(C)cc1OC
InChIKey: GYPMBQZAVBFUIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 152.19, ALogP 2.01, HBA 2, HBD 0, PSA 18.46, QED 0.65
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)cc1
InChIKey: WBYJCJOWYPMKDX-UQWUFBTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 457.62, ALogP 6.1, HBA 4, HBD 0, PSA 39.93, QED 0.41
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: LDRZYITZMHAKQN-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.59, ALogP 2.94, HBA 8, HBD 5, PSA 146.22, QED 0.23
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: ZYJSDERZORMBNJ-CCIZXNCKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 509.74, ALogP 7.33, HBA 3, HBD 0, PSA 26.79, QED 0.27
Compound (SMILES): CCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: MLNMRGQVYKLGOM-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 569.72, ALogP 4.67, HBA 7, HBD 5, PSA 136.99, QED 0.15
Compound (SMILES): CCCN1[C@@H]2CC[C@H]1C[C@H](N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: MPRXVSJYTYGFJP-OOSCYNTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 419.61, ALogP 5.71, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): CCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: JAUXVYSQHOGGJG-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 570.71, ALogP 4.08, HBA 7, HBD 6, PSA 149.02, QED 0.14
Compound (SMILES): CCCCCCNC(=O)N(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: TYHOZFOVQHWFGL-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 598.77, ALogP 4.49, HBA 7, HBD 5, PSA 140.23, QED 0.14
Compound (SMILES): CCCCCCN(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: FBJSOTGGJZTIBA-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 598.77, ALogP 4.81, HBA 7, HBD 5, PSA 140.23, QED 0.14
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1)NC1CCCCC1
InChIKey: HTYTXXYDXXDLGV-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 582.72, ALogP 4.22, HBA 7, HBD 6, PSA 149.02, QED 0.17
Compound (SMILES): COCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: XBRQEMWJALNPLR-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 572.68, ALogP 2.92, HBA 8, HBD 6, PSA 158.25, QED 0.14
Compound (SMILES): C=C(C)CN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: PDYKBWWWBZWQCR-VZRBIBDDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 507.72, ALogP 7.1, HBA 3, HBD 0, PSA 26.79, QED 0.27
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIKey: QYSPLQLAKJAUJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production (''++'' indicates 80-90% inhibition)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): CCCCCCN1[C@@H]2CC[C@H]1C[C@@H](N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: ULLZGUYMGKYAAU-WLNZHLEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 461.69, ALogP 6.88, HBA 3, HBD 0, PSA 26.79, QED 0.34
Compound (SMILES): COC(=O)c1ccccc1OCC(O)CNCCc1ccc(OC)c(OC)c1
InChIKey: WJQYLQJHTIDOJN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.45, ALogP 2.06, HBA 7, HBD 2, PSA 86.25, QED 0.45
Compound (SMILES): CCN(Cc1ccc(C)cc1)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: HFYSESCJQBLKCU-RLPLKTQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.66, ALogP 6.42, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-QAIWCSMKSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of AX-7503 binding to recombinant Plk3 expressed in HeLa cells by Western blot
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): O=C(O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: GNPHZNZPDQBZGC-LGKQTMLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.56, ALogP 5.76, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): O=C(Oc1ccccc1)c1cc2cc(CCl)ccc2oc1=O
InChIKey: VLAVQNSKKDLVGI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 314.72, ALogP 3.75, HBA 4, HBD 0, PSA 56.51, QED 0.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3CC2CCCCC2)cc1
InChIKey: CLHUMNXNVGHXAV-BKHFGAQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 473.71, ALogP 6.88, HBA 3, HBD 0, PSA 26.79, QED 0.42
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(SC)c2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: CWIAMQSDCTXANC-ACHVPNTGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 437.65, ALogP 5.65, HBA 4, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CN(C)CCc1c[nH]c2sccc12
InChIKey: JRPGQMCADXNZQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was tested for the displacement of [3H]-8-OH- DPAT from rat brain 5-hydroxytryptamine 1A receptor
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 194.3, ALogP 2.33, HBA 2, HBD 1, PSA 19.03, QED 0.79
Compound (SMILES): CN(C)CCc1c[nH]c2ccsc12
InChIKey: ITVMGIFXMOEEJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was tested for the displacement of [125I]DOI from cloned human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 194.3, ALogP 2.33, HBA 2, HBD 1, PSA 19.03, QED 0.79
Compound (SMILES): C=CCN1CCC(N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: WVHPNARCCSSMHR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 391.56, ALogP 4.96, HBA 3, HBD 0, PSA 26.79, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cc(CCl)ccc2oc1=O
InChIKey: RUYAFFMOCORBIV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 313.74, ALogP 3.78, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CC[C@H](O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: XLJORQYAOTYVQS-OGCOKEDGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 430.45, ALogP 2.33, HBA 8, HBD 1, PSA 112.27, QED 0.73
Compound (SMILES): CCCCN(CCC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: DTPRRMMBCILGCY-LGKQTMLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 433.64, ALogP 6.1, HBA 3, HBD 0, PSA 26.79, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: SOYQZAHZNCLEMU-YHTXFFTCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.68, ALogP 6.54, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): CCCCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: SVDXJNLRJICFPC-VZRBIBDDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 509.74, ALogP 7.33, HBA 3, HBD 0, PSA 26.79, QED 0.27
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: BYPZEBBNYLNASJ-ACHVPNTGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 421.59, ALogP 4.94, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): CCCN(CCC)C1Cc2c[nH]c3ccc(C(C)=O)c(c23)C1
InChIKey: CKYZLYQSDNLGPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: EC50 for inhibition of 50 uM forskolin-stimulated cAMP accumulation against 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): COC(=O)c1ccc(OCC(O)CNC(C)C)cc1
InChIKey: IKLHTJKCEKYJKI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 267.32, ALogP 1.21, HBA 5, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): CCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: XSMULRGVZCLWOV-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 598.77, ALogP 4.86, HBA 7, HBD 6, PSA 149.02, QED 0.11
Compound (SMILES): CCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: XSKNMWQZATUMBK-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 542.66, ALogP 3.3, HBA 7, HBD 6, PSA 149.02, QED 0.17
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: NYYJKMXNVNFOFQ-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 584.74, ALogP 4.47, HBA 7, HBD 6, PSA 149.02, QED 0.13
Compound (SMILES): CCC(CC)CN1[C@@H]2CC[C@H]1C[C@@H](N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: RDTTXNTWNRKGFI-WLNZHLEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 461.69, ALogP 6.74, HBA 3, HBD 0, PSA 26.79, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: SOYQZAHZNCLEMU-CSSKISATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 481.68, ALogP 6.54, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: TXODNKQQNPHMMZ-BKFWDETESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 391.56, ALogP 4.93, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): CCN(C)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: VNHWYELPPSOQGL-RLPLKTQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 467.66, ALogP 6.15, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](N(c1ccccc1)c1ccc(C(=O)O)cc1)C2
InChIKey: HJTWGPZBUGCLJE-ACDBMABISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 336.44, ALogP 4.15, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): O=C(c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1)N1CCCC1
InChIKey: OQNLYQPPCZSMGE-CSSKISATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 1343 nM (pChEMBL 5.869999885559082)
Descriptors: MW 479.67, ALogP 6.3, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): CN(C)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: XHOCRLBVBKTWIN-KOUNCHBCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 3018 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.51, ALogP 4.15, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC1CCCCC1)C(N)=O
InChIKey: MYZLOAXXVDGNMQ-FSSWDIPSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]-labeled phosphopeptide binding to a Src protein tyrosine kinase SH2 domain.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 598.59, ALogP 0.89, HBA 7, HBD 7, PSA 234.45, QED 0.13
Compound (SMILES): CCCN(C)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: IFVIPTPAJIUPDY-CSSKISATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 481.68, ALogP 6.54, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: MYTSDSWMJSRDRF-NPHXMPSESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.53, ALogP 4.59, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CC(C)(CCn1cnc2c(O)ncnc21)CCP(=O)(O)O
InChIKey: KIMPUJXERPVMFK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.28, ALogP 1.52, HBA 6, HBD 3, PSA 121.36, QED 0.69
Compound (SMILES): CC(C)(CCn1cnc2c(O)nc(N)nc21)CCS(=O)(=O)O
InChIKey: FHNIPDPZHMAHGR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Inhibition of calf spleen PNP (purine nucleoside phosphorylase) in 50 mM phosphate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.38, ALogP 0.81, HBA 8, HBD 3, PSA 144.22, QED 0.66
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChIKey: NNULBSISHYWZJU-LLKWHZGFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: MYTSDSWMJSRDRF-JHDGKUDLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.53, ALogP 4.59, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CN(C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1)c1ccccc1
InChIKey: GRRGKXADKBALEX-LGKQTMLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 2773 nM (pChEMBL 5.559999942779541)
Descriptors: MW 425.58, ALogP 5.73, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](N(c1ccccc1)c1ccc(C(=O)N3CCCC3)cc1)C2
InChIKey: QANVKGAEBNRIDN-BKFWDETESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.54, ALogP 4.69, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1
InChIKey: UKWLNMIPRJLYGH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3CC=C(C)C)cc1
InChIKey: JHKOVBODNPUIOK-KUMHGWDASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 445.65, ALogP 6.27, HBA 3, HBD 0, PSA 26.79, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCC1CCCCC1
InChIKey: DGXWTUANDHNVEV-GOTSBHOMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 569.59, ALogP 2.37, HBA 6, HBD 5, PSA 182.57, QED 0.2
Compound (SMILES): CN(C)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: ZZRLVHUAJHHVNW-PKQPGRETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.63, ALogP 5.76, HBA 3, HBD 0, PSA 26.79, QED 0.45
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C[C@H](N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: ZBBYTOZMJTVBRI-OOSCYNTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 417.6, ALogP 5.49, HBA 3, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1OCC(O)CNC(C)(C)C
InChIKey: NZIYLLHOEIBFDE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 281.35, ALogP 1.6, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): COC(=O)c1ccccc1OCC(O)CNC(C)C
InChIKey: ZRNPUKBJZYJWCD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 267.32, ALogP 1.21, HBA 5, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): C=CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C
InChIKey: VTYFSGSSYMKKDK-FYVXYBBASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition against hepatitis C virus protease NS3 activity
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 709.8, ALogP -1.82, HBA 10, HBD 8, PSA 283.5, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(=O)O
InChIKey: VNYOJACRBDECNH-QMJGUQGKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 709.79, ALogP 1.52, HBA 9, HBD 6, PSA 225.65, QED 0.11
Compound (SMILES): CNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: LLFHVTCZWFRZNR-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 514.6, ALogP 2.52, HBA 7, HBD 6, PSA 149.02, QED 0.2
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccc(OC)c(OC)c2)cc1
InChIKey: GUCKXKSRGHSRQI-YHTXFFTCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 541.74, ALogP 6.56, HBA 5, HBD 0, PSA 45.25, QED 0.28
Compound (SMILES): COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1
InChIKey: PVVORTURQPBPEQ-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 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.74
Compound (SMILES): NCc1cc(O)no1
InChIKey: ZJQHPWUVQPJPQT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Partial agonist activity against human rho-1 subunit GABA-C receptor expressed in Xenopus oocytes
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 114.1, ALogP -0.16, HBA 4, HBD 2, PSA 72.28, QED 0.53
Compound (SMILES): CC(C)(CCS)CCn1cnc2c(S)nc(N)nc21
InChIKey: JNBAIHIYEHDFMN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Inhibition of calf spleen PNP (purine nucleoside phosphorylase) in 50 mM phosphate
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 297.45, ALogP 2.43, HBA 7, HBD 3, PSA 69.62, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: LNQWNAMARSQTEL-OUOZDZGXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 525.65, ALogP 5.87, HBA 5, HBD 0, PSA 62.32, QED 0.39
Compound (SMILES): CC(C)(CCn1cnc2c(O)nc(N)nc21)CCP(=O)(O)O
InChIKey: UYGTVQNSPBEEPR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Inhibition of calf spleen PNP (purine nucleoside phosphorylase) in 1 mM phosphate
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 329.3, ALogP 1.1, HBA 7, HBD 4, PSA 147.38, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccc(F)cc2)cc1
InChIKey: FUKIDEYBKKSYRM-YHTXFFTCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 499.67, ALogP 6.68, HBA 3, HBD 0, PSA 26.79, QED 0.33
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPDPE as radioligand.
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12
InChIKey: DDKGKOOLFLYZDL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease of superoxide generation
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCc1ccccc1
InChIKey: XBZSMLHPARBPGD-SFTDATJTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 535.49, ALogP 0.91, HBA 6, HBD 6, PSA 191.36, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: ZYJSDERZORMBNJ-VZRBIBDDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 509.74, ALogP 7.33, HBA 3, HBD 0, PSA 26.79, QED 0.27
Compound (SMILES): O=c1ccoc2ccccc12
InChIKey: OTAFHZMPRISVEM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 146.14, ALogP 1.79, HBA 2, HBD 0, PSA 30.21, QED 0.57
Compound (SMILES): O=P(O)(O)CCCCCn1cnc2c(O)ncnc21
InChIKey: HKVZDTLGAPBOBY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 286.23, ALogP 0.88, HBA 6, HBD 3, PSA 121.36, QED 0.53