lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 was determined in guinea pig whole brain using [3H]CTOP radioligand
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1075.19
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ncccc1C)Oc1ccc(F)cc1-3
InChIKey: MEFYNCWNNHNHMN-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 398.48, ALogP 6.69, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccn1)Oc1ccc(F)cc1-3
InChIKey: OOKFNRNSFDKPIG-XKZIYDEJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 384.45, ALogP 6.39, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C=O)Oc1ccc(F)cc1-3
InChIKey: DTHAYAUUSLOISY-MSXFZWOLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 411.48, ALogP 6.8, HBA 3, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1C)Oc1ccc(F)cc1-3
InChIKey: KCVAVMXQQQXOLI-KSEXSDGBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 398.48, ALogP 6.69, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1)Oc1ccc(F)cc1-3
InChIKey: JXKBRVHDTSWUJM-UUYOSTAYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 384.45, ALogP 6.39, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): CCc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VQFLIHCSQSPSJT-QFEZKATASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 411.52, ALogP 7.55, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccc(F)cc1-3
InChIKey: HMBNPWKLPBPJMY-CFRMEGHHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 397.49, ALogP 7.3, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C(F)(F)F)Oc1ccc(F)cc1-3
InChIKey: KRGHYOHPNZAIEO-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 451.46, ALogP 8.01, HBA 2, HBD 1, PSA 21.26, QED 0.38
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1N(C)C)Oc1ccc(F)cc1-3
InChIKey: CWXNSHLNBNLSSS-QFEZKATASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 426.54, ALogP 7.06, HBA 3, HBD 1, PSA 24.5, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C#N)Oc1ccc(F)cc1-3
InChIKey: GPYINFZHNYJFJI-MSXFZWOLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 408.48, ALogP 6.86, HBA 3, HBD 1, PSA 45.05, QED 0.48
Compound (SMILES): COC(=O)c1cccc(N[C@@H](Cc2cccc(C)c2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: YKGCZJXHFVVNSC-FTJBHMTQSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S (catS)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 515.57, ALogP 3.73, HBA 7, HBD 3, PSA 137.75, QED 0.31
Compound (SMILES): N#C[C@H](COCc1cccc(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)Nc1ccccc1
InChIKey: MCJNEOXSKWPBMT-RPWUZVMVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S (catS)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 443.5, ALogP 3.63, HBA 5, HBD 3, PSA 111.45, QED 0.42
Compound (SMILES): COC(=O)C1=C(c2ccc(C(C)=O)c(C(C)=O)c2)CC2CCC1N2C
InChIKey: WIQKRMGNDCWEGO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human NET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 2.88, HBA 5, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): COC(=O)C1C(c2ccc(C(C)=O)c(C(C)=O)c2)CC2CCC1N2C
InChIKey: CFMJSXBSNWAVPU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human NET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 2.83, HBA 5, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): OC1(c2cccc(Cl)c2)c2ccccc2C2=NCCN21
InChIKey: OYWHYTUIHQDEED-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(O)c/c(=N\c4ccccc4)oc23)C(O)C1
InChIKey: BAKDMSIYUPKGBK-RELWKKBWSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 382.42, ALogP 2.56, HBA 7, HBD 4, PSA 109.66, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: IEDCFFRFAIAYGF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 321.34, ALogP 1.93, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O
InChIKey: ILDPUOKUEKVHIL-QYYRPYCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: SNBBNIBMHQGUBE-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 393.52
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)c(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LOGOEBMHHXYBID-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-3-iodobenzyl]-adenosine-5''-N-methyluronamide from membranes of CHO cells transfected with rat A3-cDNA
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 525.31, ALogP -0.01, HBA 10, HBD 5, PSA 160.44, QED 0.23
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N
InChIKey: CQKMBZHLOYVGHW-QYYRPYCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat brain Adenosine A1 receptor
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): OC(CCN1CCN(c2ccc3sccc3c2)CC1)c1csc2ccccc12
InChIKey: NWAOYZLUBBEZAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.59, ALogP 5.36, HBA 5, HBD 1, PSA 26.71, QED 0.48
Compound (SMILES): OC(CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccccc12
InChIKey: GSUYNCSYMOXEEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 424.57, ALogP 4.31, HBA 6, HBD 1, PSA 45.17, QED 0.66
Compound (SMILES): OC(CCN1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccccc12
InChIKey: KPJPDPHSTNUEQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of (+)-8-OH-DPAT stimulated [35S]GTP-gamma-S, binding to 5-hydroxytryptamine 1A receptor in hippocampal membranes
Measurement: IC50 = 56.21 nM (pChEMBL 7.25)
Descriptors: MW 410.54, ALogP 3.92, HBA 6, HBD 1, PSA 45.17, QED 0.69
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1c(F)cccc1-3
InChIKey: LVCVMYKRVFAVCM-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 397.49, ALogP 7.3, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): C[C@H]1[C@H](O)c2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)OC(C)(C)C=C3)O[C@@H]1C
InChIKey: BXENDTPSKAICGV-LKBUQDJMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase mutant (Tyr-181 to Leu)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 404.46, ALogP 5.09, HBA 5, HBD 1, PSA 68.9, QED 0.57
Compound (SMILES): Nc1c2c(nc3cccc(Cl)c13)CCCC2
InChIKey: KVGMGGLTJLJDFE-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of (BChE) Butyrylcholinesterase of horse serum
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: LOFKMRMDVCEZEF-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 359.39, ALogP 2.93, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(Br)ccc1-2
InChIKey: XUJMJGTVTZESCM-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 376.21, ALogP 2.71, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: ZIAVUCXRGWKBBY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 333.34, ALogP 4.53, HBA 5, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration tested against Cyclin dependant kinase 4-cyclinD1; ND: not determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OKIJEOJBCCXHLH-VDXNIVNJSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 803.02, ALogP -0.06, HBA 11, HBD 10, PSA 310.68, QED 0.04
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FDBIFJGWCWHUPD-GCNYMACQSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 817.05, ALogP 0.15, HBA 11, HBD 9, PSA 287.9, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCN1CCN=C1N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: YAKLGSFYTUQYBF-VDXNIVNJSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 843.04, ALogP -1.17, HBA 13, HBD 10, PSA 326.28, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCNC1NCCN1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LNZZSNMCNGPDHL-VDXNIVNJSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 845.06, ALogP -1.73, HBA 13, HBD 12, PSA 320.75, QED 0.03
Compound (SMILES): CCNC(=N)NCCC[C@H](N)C(=O)/N=C(/N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: JQOMFKZSHXBCPP-VDXNIVNJSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 845.06, ALogP -0.66, HBA 10, HBD 12, PSA 332.57, QED 0.03
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: QBWJMTOHSYOPBE-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 331.34, ALogP 2.11, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: OLFIHCKGMDLZFK-XBUJOUKBSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Activity against serine protease bovine pancreatic Alpha-Chymotrypsinogen (BPC)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 544.56, ALogP 2.19, HBA 5, HBD 3, PSA 124.68, QED 0.36
Compound (SMILES): COC(=O)C1C(c2ccc(O)c(O)c2)CC2CCC1N2C
InChIKey: KFDFKTMFADMFFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human SERT
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 291.35, ALogP 1.84, HBA 5, HBD 2, PSA 70, QED 0.64
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Oc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: PKSFLOGCPXWJIU-MEDUHNTESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 417.85, ALogP 3.43, HBA 7, HBD 3, PSA 103.37, QED 0.6
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: BJVZKVDNIYWWSB-NVGCLXPQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 527.75, ALogP 2.06, HBA 8, HBD 3, PSA 119.98, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: PIFPEOIFYCDCNA-TXSOCPGVSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1505.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCCNC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: WJBXIMDDWCOIEN-GCNYMACQSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 817.05, ALogP 0.2, HBA 11, HBD 10, PSA 296.69, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCCN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OTFZHUWITMKDIT-CIYBFAGOSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 831.07, ALogP 0.54, HBA 11, HBD 9, PSA 287.9, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: KOGXZVUCFKIDJW-ODKJCKIQSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 817.01, ALogP -1.52, HBA 11, HBD 11, PSA 349.06, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)NC(=O)[C@@H](N)CCCCCN)C(C)(C)C)C(=O)O
InChIKey: KDAYPBODTWHIKT-LWKXKDDLSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 826.06, ALogP 0.72, HBA 10, HBD 10, PSA 306.24, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCCN)C(C)(C)C)C(=O)O
InChIKey: NWHUBNGSOHGYBR-MWCICDNOSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 803.02, ALogP -0.06, HBA 11, HBD 10, PSA 310.68, QED 0.04
Compound (SMILES): COC(=O)C1=C(c2ccc(O)c(O)c2)CC2CCC1N2C
InChIKey: QZZUDVMQVVGVGN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human NET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.33, ALogP 1.89, HBA 5, HBD 2, PSA 70, QED 0.64
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged human CDK2 expressed in baculovirus expression system using GST-RB fusion protein as substrate incubated for 45 mins in presence of [gamma-33P]ATP by liquid scintillation counter method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): CNC(=O)C12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C(O)C2O
InChIKey: AGCJNWSEWOWGRS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human Adenosine A3 receptor wild type
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: HDPXLHTWJXNUCC-CTWCOEIASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against T88E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 482.28, ALogP 0.62, HBA 9, HBD 4, PSA 131.34, QED 0.39
Compound (SMILES): OC(CCN1CCN(c2cccc3[nH]ccc23)CC1)c1csc2ccccc12
InChIKey: YGFDAPGDLKIWDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of (+)-8-OH-DPAT stimulated [35S]GTP-gamma-S, binding to 5-hydroxytryptamine 1A receptor in hippocampal membranes
Measurement: IC50 = 31.19 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.54, ALogP 4.63, HBA 4, HBD 2, PSA 42.5, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)NC(=O)[C@@H](N)CCC[N+](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LVYZUBJXPNPGQM-GCNYMACQSA-O
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 818.05, ALogP 0.12, HBA 10, HBD 10, PSA 282.16, QED 0.03
Compound (SMILES): CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: MITFXPHMIHQXPI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.73, ALogP 4.34, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-ZDUSSCGKSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CCCN(CCC)C1CCC2=C(CCC/C2=N\O)C1
InChIKey: OKGHBHDLSXHOSY-WUKNDPDISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor (unknown origin)
Measurement: Ki = 2234 nM (pChEMBL 5.650000095367432)
Descriptors: MW 264.41, ALogP 3.97, HBA 3, HBD 1, PSA 35.83, QED 0.6
Compound (SMILES): CNC[C@H](O)c1cccc(O)c1
InChIKey: SONNWYBIRXJNDC-VIFPVBQESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity towards hamster clonal Alpha-1B adrenergic receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): OC(CCN1CCN(C2C=Cc3ccccc3N2)CC1)c1csc2ccccc12
InChIKey: OJOWITMTCTZCJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of (+)-8-OH-DPAT stimulated [35S]GTP-gamma-S, binding to 5-hydroxytryptamine 1A receptor in hippocampal membranes
Measurement: IC50 = 31.47 nM (pChEMBL 7.5)
Descriptors: MW 405.57, ALogP 4.41, HBA 5, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-SFHVURJKSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.55
Compound (SMILES): OC(CCN1CCN(c2cccc3cccnc23)CC1)c1csc2ccccc12
InChIKey: XRAUKXHGDLZTOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of (+)-8-OH-DPAT stimulated [35S]GTP-gamma-S, binding to 5-hydroxytryptamine 1A receptor in hippocampal membranes
Measurement: IC50 = 18.03 nM (pChEMBL 7.739999771118164)
Descriptors: MW 403.55, ALogP 4.7, HBA 5, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): C[C@H]1C2CCCC1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-NWLLBJEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: GRQJNHIADXGQDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 483.64, ALogP 4.02, HBA 5, HBD 2, PSA 98.4, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: GYJZZAJJENTSTP-NHFPKVKZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C-terminal His-tagged recombinant human CYP17A1delta19H mutant expressed in Escherichia coli DH5alpha assessed as decrease in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of cytochrome p450 reductase by LC-MS/MS method
Measurement: IC50 = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 347.5, ALogP 5.61, HBA 2, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: VDLILMGMLIFWHR-KVQFHVITSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity at rat adenosine A3 receptor in RBL-2H3 cells
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 334.38, ALogP -0.24, HBA 9, HBD 4, PSA 131.34, QED 0.6
Compound (SMILES): CCCN(c1ncccc1CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: OSTKGEORQXGWEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 483.64, ALogP 4.02, HBA 5, HBD 2, PSA 98.4, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Nc2cc(C)c(C(=O)OCC)cc2C1/C=C/c1ccccc1
InChIKey: RCFQSGRWOQDLJK-WUKNDPDISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 467.57, ALogP 6.37, HBA 5, HBD 1, PSA 64.63, QED 0.41
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: KDGMRQJYYKGVCJ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 373.42, ALogP 3.32, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: CIEFWAZHWHSMGL-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#CC[Si](C)(C)C)cc2C1=O
InChIKey: QLWLWJVOROKYAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: HGJUDXDUSGEVOX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 311.34, ALogP 2.28, HBA 5, HBD 0, PSA 64.43, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)NC(=O)[C@@H](N)CCCCC[N+](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OVWABJJHOAGNSE-FKBNJGARSA-O
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 846.11, ALogP 0.9, HBA 10, HBD 10, PSA 282.16, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCNC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UTFVODGFXAOPNQ-VDXNIVNJSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 803.02, ALogP -0.19, HBA 11, HBD 10, PSA 296.69, QED 0.04
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2ccccc2s1
InChIKey: PEBVROFXLQAOHG-ZYTBWDKESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Activity against serine protease human liver Cathepsin B (cat-B )
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 559.73, ALogP 2.91, HBA 7, HBD 3, PSA 137.57, QED 0.38
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-CYBMUJFWSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): N=C(N)N[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
InChIKey: KBXJTSXSIAEOJJ-QYYRPYCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat brain Adenosine A1 receptor
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 308.3, ALogP -2.49, HBA 9, HBD 6, PSA 181.21, QED 0.26
Compound (SMILES): OC(CCN1CCN(c2ccc3ncccc3c2)CC1)c1csc2ccccc12
InChIKey: SMGADQUWFYVSES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 403.55, ALogP 4.7, HBA 5, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): OC(CCN1CCN(c2cccc3ncccc23)CC1)c1csc2ccccc12
InChIKey: KCVLVGLIYSFJBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.55, ALogP 4.7, HBA 5, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): C[C@H]1C2CCCC1(c1cccc(O)c1)CCN2C
InChIKey: JBSRPCWYMOJXAM-JQRITLKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding activity against Opioid receptor kappa 1 using [3H]U-69593 as radioligand in guinea pig membranes. 
Measurement: Ki = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O
InChIKey: BMLIIPOXVWESJG-LMBCONBSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Mixed type inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry based Dixon plot analysis
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 482.44, ALogP 2.4, HBA 10, HBD 6, PSA 166.14, QED 0.33
Compound (SMILES): COC(=O)C1C(c2ccc(OC)c(OC)c2)CC2CCC1N2C
InChIKey: KXYMHOPZXNZJHG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human SERT
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 319.4, ALogP 2.44, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(N4CCCCC4)oc23)C(O)C1
InChIKey: IKWXINBZQLDJSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.44, ALogP 1.97, HBA 7, HBD 3, PSA 97.38, QED 0.74
Compound (SMILES): Nc1c2c(nc3c1CCC3)CCCC2
InChIKey: YLUSMKAJIQOXPV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholineiodide substrate addition by Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 188.27, ALogP 2.03, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCC/N=C(/N)NC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CFEQRHAHQABPPS-VGPFALITSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 831.03, ALogP -1.26, HBA 11, HBD 11, PSA 335.07, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MPEPKWMFQGIXEZ-VGPFALITSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 788.99, ALogP -0.45, HBA 11, HBD 10, PSA 310.68, QED 0.04
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)c2ccccc12
InChIKey: XNZUKUJONMYGIN-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 18.61 nM (pChEMBL 7.730000019073486)
Descriptors: MW 504.51, ALogP 1.42, HBA 10, HBD 5, PSA 210.54, QED 0.22
Compound (SMILES): COc1ccc2c(c1)N(C(=O)OC(C)C)C(CSC)C(S)=N2
InChIKey: GWKIPRVERALPRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.47, ALogP 3.75, HBA 5, HBD 1, PSA 51.13, QED 0.85
Compound (SMILES): CCOc1ccc(Cl)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1F
InChIKey: XPCJVVJMITVUDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.8, ALogP 3.82, HBA 4, HBD 2, PSA 87.04, QED 0.83
Compound (SMILES): CC(=O)[C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1C2=CCC2C(C)(C)[C@@H](O)CC[C@]12C
InChIKey: DZMAIPFWPZZKSY-MBDGPJGJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-coA Reductase enzyme in chinese hamster ovary cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.76, ALogP 7.98, HBA 2, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C(C)O)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: BOQKRCLAJMWJDG-ZHLGQSRNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-coA Reductase enzyme in chinese hamster ovary cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 458.77, ALogP 7.78, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): CC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1O
InChIKey: XAPZYJFLCOBOIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.23, ALogP 3.57, HBA 4, HBD 3, PSA 91.32, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: TUHCUJKBZKVCAN-VDXNIVNJSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 803.02, ALogP -0.24, HBA 11, HBD 9, PSA 287.9, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCNC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LLPHZQDUSXFIAY-VGPFALITSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 788.99, ALogP -0.58, HBA 11, HBD 10, PSA 296.69, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VXHBEXCNGBFYIK-ODKJCKIQSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 774.97, ALogP -0.84, HBA 11, HBD 10, PSA 310.68, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)NC(=O)[C@@H](N)CCCC[N+](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MNPDUJGZIRLSLW-CIYBFAGOSA-O
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 832.08, ALogP 0.51, HBA 10, HBD 10, PSA 282.16, QED 0.03
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1O
InChIKey: VRAJWAGCJIXJHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.25, ALogP 3.96, HBA 4, HBD 3, PSA 91.32, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: OOTAQHRUCFIGFZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 345.36, ALogP 2.37, HBA 6, HBD 0, PSA 77.05, QED 0.67
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2ccccc2o1
InChIKey: UPZMULADGFTUKG-ZYTBWDKESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig kidney PEP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 543.67, ALogP 2.45, HBA 7, HBD 3, PSA 150.71, QED 0.39
Compound (SMILES): N#Cc1ccnc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: KWAQGJBZAIHRQW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Mus musculus
UniProt: Q9ET01
Assay: Inhibitory activity against mouse liver glycogen phosphorylase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 403.35, ALogP 3.39, HBA 6, HBD 3, PSA 149.61, QED 0.57
Compound (SMILES): NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against T88D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 323.31, ALogP -2.9, HBA 10, HBD 5, PSA 174.43, QED 0.4
Compound (SMILES): CCc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: AIOYXDSLGYJJDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 469.61, ALogP 3.63, HBA 5, HBD 2, PSA 98.4, QED 0.55
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-GOSISDBHSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.55
Compound (SMILES): COc1ccnc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: JRTFNBZVKJXAET-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Mus musculus
UniProt: Q9ET01
Assay: Inhibitory activity against mouse liver glycogen phosphorylase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.37, ALogP 3.53, HBA 6, HBD 3, PSA 135.05, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)ccn1
InChIKey: UDESZXCXPFWRNB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Mus musculus
UniProt: Q9ET01
Assay: Inhibitory activity against mouse liver glycogen phosphorylase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 412.79, ALogP 4.18, HBA 5, HBD 3, PSA 125.82, QED 0.55
Compound (SMILES): COCc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: UWOGACPKMAWKNQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 471.58, ALogP 2.82, HBA 6, HBD 2, PSA 107.63, QED 0.55
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#N)ccc1-2
InChIKey: UGHWRPXZRCYTTI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 310.31, ALogP 1.51, HBA 6, HBD 0, PSA 88.22, QED 0.78
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: ZISXJFRVMXBXDD-NBVRZTHBSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against retinoic Acid gamma receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.57, ALogP 7.42, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: PLHLCEHTTQIHQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex Muscarinic acetylcholine receptor M1
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 649.88, ALogP 5.24, HBA 7, HBD 3, PSA 140.97, QED 0.15
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)CC1
InChIKey: WNWXKXRXXZUWLW-HNJDVHBFSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to hsst5 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 619.83, ALogP 3.16, HBA 7, HBD 4, PSA 163.69, QED 0.2