lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccsc2)s1
InChIKey: CBNNPWOODQAMIN-MDWZMJQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 371.53, ALogP 4.52, HBA 5, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccccc1
InChIKey: DCZXCMQWAVEQGA-OQLLNIDSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.39, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VQAYFKKCNSOZKM-IOSLPCCCSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.27, ALogP -1.52, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2cccc(CO)c2)o1)NC(=O)c1ccccc1
InChIKey: HRBLIAFLKHFDIE-PDGQHHTCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.37, ALogP 3.29, HBA 4, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2F)cc1)NC(=O)c1ccccc1
InChIKey: QWFFTHVYHGEXHT-RGEXLXHISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 377.37, ALogP 4.47, HBA 3, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: YMARZQAQMVYCKC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 505.64, ALogP 2.4, HBA 7, HBD 3, PSA 131.19, QED 0.4
Compound (SMILES): Cc1ccc2nc(-c3ccc(OCCCN4CCCCC4)cc3)cn2c1
InChIKey: LFGAXDHNYKZHFI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 349.48, ALogP 4.56, HBA 4, HBD 0, PSA 29.77, QED 0.61
Compound (SMILES): N/C(S)=N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: HSDCBIHJEGDMDO-BJMVGYQFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.25, ALogP 1.17, HBA 4, HBD 2, PSA 93.88, QED 0.27
Compound (SMILES): CCCc1c(C)nc(-c2ccccc2O)n(CCc2cccc(F)c2)c1=O
InChIKey: ABCPJAUEYWYDRS-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.44, ALogP 4.26, HBA 4, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: IQKKYLOHMCQPSX-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 354.43, ALogP 3.05, HBA 3, HBD 2, PSA 57.26, QED 0.89
Compound (SMILES): CCC(=O)N1N=C(c2ccccc2Cl)CC1c1cccc(O)c1
InChIKey: KCUUTQRYMODZFC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 328.8, ALogP 4.13, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): CC(C)C(=O)N1N=C(c2ccccc2Cl)CC1c1cccc(O)c1
InChIKey: RWHZJARPZMHJTG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 342.83, ALogP 4.38, HBA 3, HBD 1, PSA 52.9, QED 0.9
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: XOLRUKHPGCIPJW-STWLZBDKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.47, ALogP 6.22, HBA 2, HBD 2, PSA 44.37, QED 0.49
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: VXAXNRIWBUPKJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.36, ALogP 4, HBA 2, HBD 2, PSA 71.77, QED 0.6
Compound (SMILES): CSc1ccc(OCc2ccccc2)c(NC(=O)c2ccc(C(=O)O)cn2)c1
InChIKey: UAWITRURSRQJFN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 4.33, HBA 5, HBD 2, PSA 88.52, QED 0.58
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCOCC3)cc2)CC1
InChIKey: AYEMHSJPBSPTSA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 318.46, ALogP 2.77, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCC(O)CC3)cc2)CC1
InChIKey: DUEGUAACJDOGIN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 332.49, ALogP 2.89, HBA 4, HBD 1, PSA 35.94, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PJUKZJRPEURTMY-LXKUXLBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 908.15, ALogP 3.23, HBA 9, HBD 9, PSA 289.21, QED 0.05
Compound (SMILES): CCC(C)[C@@H](NC(=O)[C@H](C(C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)NC(Cc1ccc(N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)NC(CO)C(N)=O
InChIKey: MAFWVSXGAMPNEP-UCGYWWLASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 910.17, ALogP 3.27, HBA 10, HBD 9, PSA 283.58, QED 0.04
Compound (SMILES): CCC(C)[C@@H](NC(=O)[C@H](C(C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)NC(CO)C(N)=O
InChIKey: MRCDHZSNHRPKED-UCGYWWLASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 991.13, ALogP 3.16, HBA 11, HBD 10, PSA 324.32, QED 0.04
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: QCTMSWQWHUFGHF-OSGRZSNMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 911.15, ALogP 5.59, HBA 8, HBD 7, PSA 256.95, QED 0.03
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC(C(=O)O)C1CCCCC1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: KDNIZXGXDHDHJY-URVFIKKYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 799.07, ALogP 4.7, HBA 7, HBD 7, PSA 239.88, QED 0.05
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: DUWJSQDFWDHLPW-CDZOMRCTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 857.11, ALogP 5.52, HBA 7, HBD 7, PSA 239.88, QED 0.04
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: CWDRNXAKGLXQAB-ZYWISOFBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 821.07, ALogP 4.75, HBA 7, HBD 7, PSA 239.88, QED 0.05
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC(CC1CCCCC1)C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: UNZBZBZRPVLCAK-IBXYUMQISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 813.09, ALogP 5.09, HBA 7, HBD 7, PSA 239.88, QED 0.05
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: ARFBLXMRIAVUIU-AOKIYKMRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 852.04, ALogP 4.27, HBA 9, HBD 7, PSA 283.02, QED 0.03
Compound (SMILES): CCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cc4cc([N+](=O)[O-])ccc4oc3=O)cs2)cc1
InChIKey: RHOGACKSMNYABG-FOWTUZBSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.48, ALogP 4.98, HBA 10, HBD 1, PSA 148.36, QED 0.12
Compound (SMILES): Cc1ccccc1Sc1nc(Nc2ccc3[nH]cnc3c2)ncc1C(F)(F)F
InChIKey: ROKHSHSVLISECG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 401.42, ALogP 5.57, HBA 5, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: IARGQFSHIKWWJL-FGUUHEIUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 603.17, ALogP 3.41, HBA 4, HBD 5, PSA 140.41, QED 0.12
Compound (SMILES): CCCCCCCCS(=O)(=O)NCC1CCC(CNc2nc(N(C)C)c3ccccc3n2)CC1
InChIKey: FSZMHDDJNFQDCT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 489.73, ALogP 5.19, HBA 6, HBD 2, PSA 87.22, QED 0.36
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4[nH]cnc4c3)n2)cc1
InChIKey: NQKABCULLZHVKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.33, ALogP 5.88, HBA 5, HBD 3, PSA 78.52, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1CCN(Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: MWRCZRAFVXJXHL-LQJZCPKCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 633.8, ALogP 3.16, HBA 5, HBD 5, PSA 143.65, QED 0.09
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccsc1
InChIKey: YYARMPHGHWVBMX-YIXHJXPBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.42, ALogP 2.68, HBA 4, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4oc5ccccc5c4c3)CC1)C(=O)OC2
InChIKey: FONJRDNACJFLRG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 485.54, ALogP 5.15, HBA 6, HBD 1, PSA 84.25, QED 0.42
Compound (SMILES): Cc1nc(-c2ccccc2O)n(CCc2cccc(F)c2)c(=O)c1C(C)C
InChIKey: KRYJDLCTPNQQMJ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 366.44, ALogP 4.43, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): Fc1cnc(Nc2ccc3[nH]ccc3c2)nc1Nc1ccc2[nH]ccc2c1
InChIKey: PXFPIYJBSGPDHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.38, ALogP 5.07, HBA 4, HBD 4, PSA 81.42, QED 0.36
Compound (SMILES): N#Cc1ccc(OC2CCN(C3CCCCC3)CC2)cc1
InChIKey: TXUJEXHDWWSEPR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 284.4, ALogP 3.73, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): N#Cc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IEEZVCRNLGJRHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 292.38, ALogP 3.6, HBA 3, HBD 0, PSA 36.26, QED 0.86
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2C(C)(c2ccc(O)cc2)CC1(C)C
InChIKey: BOSIOWJWBMFJNH-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 504.63, ALogP 7.15, HBA 3, HBD 2, PSA 69.64, QED 0.31
Compound (SMILES): Cc1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)no1
InChIKey: DWZGXOWWEDECCU-JAXLGGSGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 428.55, ALogP 4.76, HBA 4, HBD 2, PSA 70.4, QED 0.7
Compound (SMILES): CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@H](Cc3ccc(F)cc3)C2)c1
InChIKey: ASRDPULQBHFPGU-RWCIVJTCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 465.61, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccccc2OC(F)(F)F)o1)NC(=O)c1ccccc1
InChIKey: SMRVYZCCRQKFLS-VBKFSLOCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.34, ALogP 4.7, HBA 4, HBD 2, PSA 88.77, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)Nc1ccccc1
InChIKey: UOJFPIZQZJLCAX-FRDKBHKLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 593.73, ALogP 3.56, HBA 4, HBD 6, PSA 156.2, QED 0.08
Compound (SMILES): CSc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)O)o2)cc1
InChIKey: SRHGXQAECRMLIC-AQTBWJFISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 379.44, ALogP 4.52, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIKey: NTAQAKNGDWGQCE-MOHJPFBDSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 529.39, ALogP 6.36, HBA 4, HBD 3, PSA 87.66, QED 0.19
Compound (SMILES): COc1cccc(Oc2nc(Nc3ccc4[nH]cnc4c3)ncc2C(F)(F)F)c1
InChIKey: FJKZGKXETROXIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.35, ALogP 4.92, HBA 6, HBD 2, PSA 84.95, QED 0.49
Compound (SMILES): Nc1ccc(CC2CCc3ccccc32)cc1
InChIKey: IFNMCDJEFWXUCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-Hydroxytryptamine 6 receptor expressed in HEK293 cells using [3H]LSD done for 90 minutes at pH 7.4 at room temperature
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 223.32, ALogP 3.54, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): O=S(=O)(NC1CCC(CNc2ncc3ccccc3n2)CC1)c1ccc(Br)cc1OC(F)(F)F
InChIKey: YOETZAQSYUEALD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 559.41, ALogP 5.24, HBA 6, HBD 2, PSA 93.21, QED 0.41
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccccc2C(F)(F)F)o1)NC(=O)c1ccccc1
InChIKey: XTLVAMKJCFNPFC-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 401.34, ALogP 4.82, HBA 3, HBD 2, PSA 79.54, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YRFQIOJJXMEZGA-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.82, ALogP 0.7, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Brc1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1ccc2c(c1)OCO2
InChIKey: DNZPZXCXKRNEOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.25, ALogP 4.33, HBA 7, HBD 3, PSA 96.98, QED 0.45
Compound (SMILES): COc1c(C(N)=O)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: AIBFBJNNRKSGIA-ZPMCFJSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against Opioid receptor mu 1 expressed in CHO cells using [3H]DAMGO as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.48, ALogP 1.56, HBA 5, HBD 2, PSA 92.86, QED 0.82
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: SCVIEONTACSLJA-YGCRUXFTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER alpha in human MCF7 cells assessed as inhibition of estradiol-induced PR expression treated for 24 hrs after incubation with estradiol for 30 mins by laser scanning imaging cytometer analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.45, ALogP 5.86, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): O=C(Oc1ccccc1)c1csc(C2COc3ccccc3O2)n1
InChIKey: HEKHUTSUFJPTQY-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 339.37, ALogP 3.87, HBA 6, HBD 0, PSA 57.65, QED 0.54
Compound (SMILES): O=C(Sc1cccs1)c1csc(C2COc3ccccc3O2)n1
InChIKey: CZEDIMGCHBDRMM-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 361.47, ALogP 4.65, HBA 7, HBD 0, PSA 48.42, QED 0.64
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cccc(OCc3ccccc3Cl)c2OCc2ccccc2Cl)nc1
InChIKey: SDXLWYFDBUHENI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.37, ALogP 6.5, HBA 5, HBD 2, PSA 97.75, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ncc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: GPGRMDVWLCPNDV-HSVKNGHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.54, ALogP 3.55, HBA 6, HBD 2, PSA 78.71, QED 0.63
Compound (SMILES): N#CNc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4[nH]cnc4c3)n2)cc1NC#N
InChIKey: QXAJGNKSKVWFIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.39, ALogP 4.64, HBA 9, HBD 5, PSA 150.16, QED 0.21
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccc(C(F)(F)F)cc2)o1)NC(=O)c1ccccc1
InChIKey: BPNOXPPXIRQADF-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 401.34, ALogP 4.82, HBA 3, HBD 2, PSA 79.54, QED 0.6
Compound (SMILES): O=C(O)/C(=C/c1cccc(-c2ccccc2Cl)n1)NC(=O)c1ccccc1
InChIKey: BCAQVLVQQUXMFV-UYRXBGFRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 378.82, ALogP 4.26, HBA 3, HBD 2, PSA 79.29, QED 0.65
Compound (SMILES): Clc1cccc(Nc2ncc(Br)c(Nc3ccc4[nH]cnc4c3)n2)c1
InChIKey: WBXVXWWZMMOSOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.68, ALogP 5.26, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]cnc3c2)nc1Oc1ccc(Cl)cc1
InChIKey: WURCWKFIZKHYDK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 405.77, ALogP 5.56, HBA 5, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): Cc1cccc(Cl)c1Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: HKQASHPSWPBHLX-ZHZULCJRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.85, ALogP 5.3, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccc(F)c(F)c1
InChIKey: UTQPBMLKMUMNAY-YIXHJXPBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 343.37, ALogP 2.9, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2nc(NCCN3CCCC3)sc2c1
InChIKey: ZCNACGKIKDEZFC-OFGMPYHFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 701.91, ALogP 3.91, HBA 11, HBD 3, PSA 142.56, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1
InChIKey: ZGVLDIRBQNHSND-DUQIMVFOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 621.79, ALogP 3.28, HBA 4, HBD 6, PSA 156.2, QED 0.07
Compound (SMILES): Brc1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1ccc2[nH]cnc2c1
InChIKey: NNEBCOFFSNRCTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.26, ALogP 4.48, HBA 6, HBD 4, PSA 107.2, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: OUGAQGKWPVGZIP-NGDRWEMDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 582.75, ALogP 3.14, HBA 4, HBD 5, PSA 140.41, QED 0.11
Compound (SMILES): O=C(Nc1cccc(O)c1)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIKey: BENCCIJZIBGARB-UQQQWYQISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 529.39, ALogP 6.36, HBA 4, HBD 3, PSA 87.66, QED 0.24
Compound (SMILES): COc1ccccc1Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: KRXXWCRTJNHVAY-CYVLTUHYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 389.41, ALogP 4.34, HBA 4, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)NC(=O)c1ccccc1
InChIKey: BNIKPXHBJXAQLZ-VBKFSLOCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 378.34, ALogP 3.71, HBA 5, HBD 2, PSA 122.68, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)O)o2)cc1
InChIKey: JRQIFGAMLMGXKO-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.42, ALogP 2.45, HBA 5, HBD 3, PSA 139.7, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: DZEMZHXEKMDTDY-FNTXHVAFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 618.78, ALogP 3.91, HBA 4, HBD 5, PSA 140.41, QED 0.09
Compound (SMILES): CC(=O)N1N=C(c2cc(F)cc(F)c2)CC1c1ccccc1
InChIKey: OAWYPJBTQBNVIL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 300.31, ALogP 3.66, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)CC1c1ccccc1
InChIKey: KZGOVHLBKDLTGK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 300.31, ALogP 3.66, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): CC(C)Oc1cc(OCc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: VVNPWPROCJEJMN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 406.44, ALogP 4.4, HBA 5, HBD 2, PSA 97.75, QED 0.58
Compound (SMILES): O=C(Nc1nccs1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: ZKBWZHHPBACPCQ-IRFCIJBXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 430.59, ALogP 4.92, HBA 4, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: GIOSDNMGKPCMPH-AMLGIXIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 472.97, ALogP 4.58, HBA 5, HBD 2, PSA 65.82, QED 0.55
Compound (SMILES): CO[C@@]12CCC(=O)CC13CCN(CC1CC1)C2Cc1cccc(OCCCc2ccccc2)c13
InChIKey: OBULLBFJGRCFDN-ACZHUXRJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.63, ALogP 5.11, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): Brc1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1ccc(Oc2cccnc2)cc1
InChIKey: WKNGYYLEHWNGGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 474.32, ALogP 5.79, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIKey: TZMLSNRHJVUSLG-BWAHOGKJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 557.4, ALogP 6.35, HBA 4, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): CN(C)CCC1=C/C(=C\c2ccccc2)c2ccccc21
InChIKey: CXBIAIARFGWDQD-NBVRZTHBSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-Hydroxytryptamine 6 receptor expressed in HEK293 cells using [3H]LSD done for 90 minutes at pH 7.4 at room temperature
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 275.4, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Nc1ccc(/C=C2\C=Cc3ccccc32)cc1
InChIKey: GISMNWZLKDONAA-SDNWHVSQSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-Hydroxytryptamine 6 receptor expressed in HEK293 cells using [3H]LSD done for 90 minutes at pH 7.4 at room temperature
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 219.29, ALogP 3.84, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccc(C)c(F)c1
InChIKey: LSHYSRPXQSYQAD-PJQLUOCWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.41, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CN(C)c1nc(NC2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: GPEOXJGBWGMANI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 602.48, ALogP 5.31, HBA 7, HBD 2, PSA 96.45, QED 0.36
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1
InChIKey: BVYJNIUMOSPQEW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.91, ALogP 3.69, HBA 6, HBD 1, PSA 88.18, QED 0.69
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1ccccc1Cl
InChIKey: UEYQVGAFBVFHAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 404.78, ALogP 5.51, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): Brc1cnc(Nc2ccc3[nH]cnc3c2)nc1NC1CCc2ccccc21
InChIKey: RQXGJGJDXGEQTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.3, ALogP 4.96, HBA 5, HBD 3, PSA 78.52, QED 0.43
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2cccc(OC)c2)cc1
InChIKey: WZOWKFNPGXEKBJ-XDHOZWIPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 389.5, ALogP 4.4, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: DZEMZHXEKMDTDY-CDSZWMAJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 618.78, ALogP 3.91, HBA 4, HBD 5, PSA 140.41, QED 0.09
Compound (SMILES): O=S(=O)(NC1CCC(Nc2ncc3ccccc3n2)CC1)c1ccc(Br)cc1OC(F)(F)F
InChIKey: JJQLRTKUCLCIPR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 545.38, ALogP 4.99, HBA 6, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): CC(C)c1ccccc1Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: YSKZRSYYAIUWSE-JWGURIENSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.46, ALogP 5.46, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2cccc(F)c2)cc1
InChIKey: KKOXQJPACFVBPZ-WOJGMQOQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 377.46, ALogP 4.53, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C#N)ccc2o1
InChIKey: CMWZSTIEPYRONB-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 254.33, ALogP 3.33, HBA 3, HBD 0, PSA 40.17, QED 0.84
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: RYIDHLJADOKWFM-MAODMQOUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against Opioid receptor mu 1 expressed in CHO cells using [3H]DAMGO as radioligand
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 370.45, ALogP 1.25, HBA 5, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: SIIKUSQIIPEOEA-ZPMCFJSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against Opioid receptor mu 1 expressed in CHO cells using [3H]DAMGO as radioligand
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 384.48, ALogP 1.64, HBA 5, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)c1csc(C2COc3ccccc3O2)n1
InChIKey: MVKZURMOBYUBHT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 373.82, ALogP 4.53, HBA 6, HBD 0, PSA 57.65, QED 0.5
Compound (SMILES): CCOC(=O)c1sc(C2COc3ccccc3O2)nc1C
InChIKey: MOSJTQZOIWTIRU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 305.36, ALogP 3.14, HBA 6, HBD 0, PSA 57.65, QED 0.82
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: QEMULFAUDKUPNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.83, ALogP 4.23, HBA 3, HBD 3, PSA 100.87, QED 0.49
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)cc3)nc2c1
InChIKey: CBVZRVMIRYIMRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.81, ALogP 4.65, HBA 2, HBD 2, PSA 71.77, QED 0.57
Compound (SMILES): CN(C)c1nc(NCC2CCC(CNS(C)(=O)=O)CC2)nc2ccccc12
InChIKey: XPKLCTLEXRSJEM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.54, ALogP 2.46, HBA 6, HBD 2, PSA 87.22, QED 0.75
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccccc2CO)s1)NC(=O)c1ccccc1
InChIKey: FYBUDTFLOXLGDY-PDGQHHTCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.44, ALogP 3.76, HBA 4, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1C[C@@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: DZEMZHXEKMDTDY-LENAEUCASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 618.78, ALogP 3.91, HBA 4, HBD 5, PSA 140.41, QED 0.09
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1
InChIKey: YCAJVGJEWCQJII-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.34, ALogP 3.71, HBA 5, HBD 2, PSA 122.68, QED 0.38
Compound (SMILES): CN(C)CCn1cc(Cc2ccc(N)cc2)c2ccccc21
InChIKey: WNZWUNAUHTVNOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-Hydroxytryptamine 6 receptor expressed in HEK293 cells using [3H]LSD done for 90 minutes at pH 7.4 at room temperature
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 293.41, ALogP 3.38, HBA 3, HBD 1, PSA 34.19, QED 0.73
Compound (SMILES): Cc1cc(=O)n(CCc2cccc(F)c2)c(-c2ccccc2O)n1
InChIKey: ZUUUDODTZUNSNI-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 324.36, ALogP 3.31, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1nc(-c2ccccc2O)n(CCc2ccccc2)c(=O)c1C
InChIKey: BXGMPNJZRYPCBV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.39, ALogP 3.48, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CN(C)c1nc(NCC2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: NWUCPBLQECHRFK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH (n=8)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 616.5, ALogP 5.55, HBA 7, HBD 2, PSA 96.45, QED 0.33
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccccc2F)o1)NC(=O)c1ccccc1
InChIKey: MKPUFNGFXMMNGH-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 351.33, ALogP 3.94, HBA 3, HBD 2, PSA 79.54, QED 0.68
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(n3cnc4cccnc43)CC2)[C@@H](c2ccccc2)C1
InChIKey: MYLXMKJPWQSBJE-DKRHUIDYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 501.68, ALogP 4.82, HBA 6, HBD 1, PSA 74.49, QED 0.5
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN(C)C)cc2)CC1
InChIKey: GXDDZXKMWVFNHP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 276.42, ALogP 3, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): CCN(CC)Cc1ccc(OC2CCN(C(C)C)CC2)cc1
InChIKey: OHASLHKANGQFTI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 304.48, ALogP 3.78, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc1F
InChIKey: MQYFAGPXNWMFSN-AOJNWGRGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.59, ALogP 5.91, HBA 2, HBD 2, PSA 44.37, QED 0.57
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: NDZYPHLNJZSQJY-QNWVGRARSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of C-X-C chemokine receptor type 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.66, ALogP 5.43, HBA 5, HBD 2, PSA 74.33, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccc2)c2c(n1)[C@@H]1Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: ZNRRBJWDMTUOSW-QMIJBIIGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 467.57, ALogP 3.86, HBA 6, HBD 2, PSA 78.71, QED 0.61
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: YMQBQNZSHDBDTL-RFTKNZGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 446.93, ALogP 4.03, HBA 5, HBD 2, PSA 65.82, QED 0.59