lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(c1ccccc1Cl)=Nc1c[nH]nc1N2
InChIKey: SVZUZSDHGKVQNU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 351.8, ALogP 4.25, HBA 4, HBD 3, PSA 82.17, QED 0.5
Compound (SMILES): Oc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: OBNBHAGRBKUSPV-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 476.6, ALogP 4.06, HBA 8, HBD 3, PSA 90.74, QED 0.35
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: AXDLDTSPXTUODG-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 476.6, ALogP 4.06, HBA 8, HBD 3, PSA 90.74, QED 0.35
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1)COc1ccccc1
InChIKey: VPFPAAWUHMKSMF-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 478.59, ALogP 4.5, HBA 7, HBD 2, PSA 70.51, QED 0.39
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIKey: JJOCETMXNTXDBF-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 494.59, ALogP 4.2, HBA 8, HBD 3, PSA 90.74, QED 0.34
Compound (SMILES): CCCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: XWOCGCUYJMJYHX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 479.58, ALogP 4.53, HBA 8, HBD 0, PSA 82.37, QED 0.42
Compound (SMILES): CCCCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: LAAVMNDRWKHIJC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 493.6, ALogP 4.92, HBA 8, HBD 0, PSA 82.37, QED 0.29
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4CC4(c4ccc(C(F)(F)F)cc4)CC3)n2C)o1
InChIKey: RLDHKTIILVTVIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.61, ALogP 5.64, HBA 7, HBD 0, PSA 59.98, QED 0.31
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4CC4(c4ccc(C(F)(F)F)cc4)CC3)n2C)s1
InChIKey: HIVHEOCGLZASLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 521.68, ALogP 6.11, HBA 7, HBD 0, PSA 46.84, QED 0.28
Compound (SMILES): Cc1ccc(C)c(C(=O)CCCN2CCC(O)(c3cc(C)ccc3C)CC2)c1
InChIKey: YHNXVNWEANWEHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.54, ALogP 4.87, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)NCC#N
InChIKey: AUISCILDAZIGDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to full-length GST-tagged p38alpha after 2.5 hrs by TR-FRET competition binding assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 480.57, ALogP 5.53, HBA 5, HBD 3, PSA 111.84, QED 0.33
Compound (SMILES): Cc1cccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)c1
InChIKey: BFTJQHWCWUZADH-CEQLMSFQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 2648 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): Cc1ccccc1CN1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: IQNJFMKUOZAASF-CEQLMSFQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 17554 nM (pChEMBL 4.760000228881836)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): COC(=O)Cc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: COEFPCKSMNXHEU-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 592.56, ALogP 7.74, HBA 5, HBD 1, PSA 70.78, QED 0.13
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIKey: JDISKXJUJCCGMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 487.56, ALogP 3.39, HBA 8, HBD 2, PSA 104.74, QED 0.56
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@@H](C)CNC2=O)CC1
InChIKey: JGXUYJUQTMMZNX-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 341.46, ALogP 3.2, HBA 4, HBD 1, PSA 46.5, QED 0.93
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3C[C@@H](C)N(CC3CC3)C2=O)CC1
InChIKey: MYTSILBAQHYOET-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.55, ALogP 4.15, HBA 4, HBD 0, PSA 37.71, QED 0.76
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCOC5)CC3)cc21
InChIKey: YIIGKFOFBJECPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 421.54, ALogP 2.98, HBA 5, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccccc45)CC3)c(F)c21
InChIKey: QCTMCGZINYAROF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 419.5, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): Cc1cc2c(cc1OCCCN1CCN(c3cccc4cccc(F)c34)CC1)C(=O)NC2
InChIKey: HNWDHNRLIUTHEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 433.53, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1cc2c(cc1OCCCCN1CCN(c3cccc4cccc(F)c34)CC1)C(=O)NC2
InChIKey: LBBDMGBKCDPMSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 447.55, ALogP 4.51, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Oc3cccc(F)n3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: RUQIIZGSRSUFTC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.33, ALogP 4.64, HBA 5, HBD 0, PSA 68.73, QED 0.33
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(F)ccc21
InChIKey: SSNMQSSXTMNMQL-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 332.51, ALogP 5.98, HBA 2, HBD 0, PSA 8.17, QED 0.46
Compound (SMILES): N=C(N)NCCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIKey: DNENLTQUXFRGJA-CYBMUJFWSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 345.36, ALogP -0.75, HBA 6, HBD 5, PSA 159.01, QED 0.31
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIKey: AEKLXAWPQXZUFR-CQSZACIVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 359.39, ALogP -0.36, HBA 6, HBD 5, PSA 159.01, QED 0.23
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc3c(c2)OCO3)CC1
InChIKey: HHAWKFZAWJQANW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.36, ALogP 1.94, HBA 4, HBD 2, PSA 79.9, QED 0.89
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1
InChIKey: YMDWTTKRMUCZQB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.43, ALogP 2.23, HBA 5, HBD 2, PSA 89.13, QED 0.81
Compound (SMILES): CCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: NZCRVRLOUKICBC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 270.38, ALogP 3.94, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: AXSMBWVHTHMRRT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 256.35, ALogP 3.55, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: DLQXAWIVHRHOQT-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation in human MIAPaCa cells by ELISA
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 558.09, ALogP 5.34, HBA 10, HBD 2, PSA 114.16, QED 0.3
Compound (SMILES): Cc1nc(C)c(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)s1
InChIKey: LKYOQEIVVIUESZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.68, ALogP 3, HBA 10, HBD 0, PSA 112.94, QED 0.31
Compound (SMILES): Cc1c(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)cnn1C
InChIKey: KEGHPGKHVUQAID-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.62, ALogP 1.96, HBA 10, HBD 0, PSA 117.87, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(NS(C)(=O)=O)cc(C(C)(C)C)c2)CCCCC1
InChIKey: FNQGRLXOQONVJG-RRPNLBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.73, ALogP 4.49, HBA 5, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CC1
InChIKey: VGPRQBUXKLBDJH-LEWJYISDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.53, ALogP 2.89, HBA 5, HBD 3, PSA 79.18, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccn(CC(C)(C)C)n2)CC1
InChIKey: QGQLMQKKRGXLTO-VQTJNVASSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 434.53, ALogP 2.89, HBA 5, HBD 3, PSA 79.18, QED 0.57
Compound (SMILES): C[C@@H]1C[C@@](C)(CCCCCCCCCCCCc2ccccc2)OC1=O
InChIKey: FAIZHPBXQAJJPL-ZJSXRUAMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Transactivation of mouse PPARdelta expressed in CV1 cells
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.57, ALogP 6.86, HBA 2, HBD 0, PSA 26.3, QED 0.28
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Br)cc1
InChIKey: RPYCUDHNQUMCME-RBUKOAKNSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.32, ALogP 3.28, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to human alpha7 nAChR expressed in HEK293 cells co-expressing RIC3 cDNA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 361.45, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): OCCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIKey: QQDDFQKWZHOVDY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl E505K mutant in mouse BA/F3 cells assessed as cell growth inhibition
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.28, ALogP 2.46, HBA 7, HBD 2, PSA 85.09, QED 0.74
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIKey: ABGHEVXZRVAYSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 541.84, ALogP 5.04, HBA 7, HBD 2, PSA 117.16, QED 0.45
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Cl
InChIKey: YMAMZOHSCXVQEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.39, ALogP 4.94, HBA 7, HBD 2, PSA 117.16, QED 0.5
Compound (SMILES): NC(=O)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: RDLYYFLHBTZARE-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q99J39
Assay: Inhibition of MCD in mouse hepatocytes by whole cell assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.41, ALogP 3.48, HBA 5, HBD 2, PSA 79.45, QED 0.7
Compound (SMILES): CNC(=O)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: TUTLIAQQHVREMJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q99J39
Assay: Inhibition of MCD in mouse hepatocytes by whole cell assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 467.44, ALogP 3.74, HBA 5, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): COc1ccccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: SOHSSKABZVMGBU-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 2, PSA 79.74, QED 0.36
Compound (SMILES): COc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: LBELPNBKSBOXOB-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 2, PSA 79.74, QED 0.36
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4cccs4)c23)CC1)COc1ccccc1
InChIKey: PPXVGKZIQVRGBY-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.63, ALogP 4.42, HBA 8, HBD 2, PSA 70.51, QED 0.4
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1
InChIKey: CWZMHDVAIXMPTQ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 482.63, ALogP 4.12, HBA 9, HBD 3, PSA 90.74, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1C1CC1
InChIKey: WKFNKZVBRMRQHA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 463.53, ALogP 4.07, HBA 8, HBD 0, PSA 82.37, QED 0.49
Compound (SMILES): CCCc1c(-c2nc(CC)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: AXXYDSCRIWTNFD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 489.58, ALogP 4.58, HBA 9, HBD 0, PSA 94.99, QED 0.33
Compound (SMILES): Cn1c(SCCCN2CCC3CC3(c3ccc(C(F)(F)F)cc3)CC2)nnc1-c1ccnnc1
InChIKey: AYDQEBMCUGUQLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 488.58, ALogP 4.83, HBA 7, HBD 0, PSA 59.73, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4)CC23)n1C
InChIKey: VTGDLGOSPAKXEA-WMISUKIASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.56, ALogP 4.99, HBA 7, HBD 1, PSA 68.77, QED 0.36
Compound (SMILES): O=C(CCCN1CCN(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1ccc(F)cc1
InChIKey: FMZYTGKVWBHUEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.61, ALogP 5.49, HBA 3, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c1
InChIKey: YJHBORBWSSPLGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.47, ALogP 4.23, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccncc2)c1
InChIKey: JZADUPQYVWWLBA-IZZQQSIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 7854 nM (pChEMBL 5.110000133514404)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2cccnc2)c1
InChIKey: NEVDMWBUYBQSHQ-IZZQQSIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 2894 nM (pChEMBL 5.539999961853027)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4CCC#N)cc3C)cc2)c(Cl)c1
InChIKey: JRZLXZXPAQSKGI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 573.56, ALogP 8.48, HBA 4, HBD 1, PSA 68.27, QED 0.17
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1OC
InChIKey: JZFIPMXPLAGXPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 547.62, ALogP 3.4, HBA 10, HBD 2, PSA 123.2, QED 0.45
Compound (SMILES): CCOc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: FHBBPYVAONDULV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 403.45, ALogP 3.35, HBA 9, HBD 1, PSA 109.29, QED 0.44
Compound (SMILES): CC(C)N1CCC(Oc2cc3cc4n(c3cc2Br)[C@@H](C)CNC4=O)CC1
InChIKey: DNJOROZLUNUHBO-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.35, ALogP 3.96, HBA 4, HBD 1, PSA 46.5, QED 0.82
Compound (SMILES): CC(C)N1CCC(Oc2cc3cc4n(c3cc2Br)[C@@H](C)CN(CC2CC2)C4=O)CC1
InChIKey: PDDXKTLXEAXUKO-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.44, ALogP 5.08, HBA 4, HBD 0, PSA 37.71, QED 0.61
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: HSINOMROUCMIEA-FGVHQWLLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.66, ALogP 5.36, HBA 3, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): COc1ccc2cc(CNCc3ccccc3)c(-c3ccsc3)nc2c1
InChIKey: XMKMXRAPYUXWLB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.48, ALogP 5.26, HBA 4, HBD 1, PSA 34.15, QED 0.51
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)c(F)c21
InChIKey: MYHILGOTSGIDBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(F)c21
InChIKey: VNARQPRRKFLRCA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1cc2c(cc1OCCCN1CCN(c3cccc4cc(F)ccc34)CC1)C(=O)NC2
InChIKey: QHUHMRAZOMFJRX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 433.53, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1cc2c(cc1OCCCCN1CCN(c3cccc4cc(F)ccc34)CC1)C(=O)NC2
InChIKey: MGUCYNMYMMBXDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.55, ALogP 4.51, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): N=C(N)N1CCN(Cc2cn(CC(=O)N[C@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: MVZWLFHVMJCBJC-INIZCTEOSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP -0.77, HBA 7, HBD 4, PSA 153.46, QED 0.35
Compound (SMILES): N=C(N)N1CCN(CCc2cn(CC(=O)N[C@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: NBEPHJTXONMPGQ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 414.47, ALogP -0.73, HBA 7, HBD 4, PSA 153.46, QED 0.33
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(N3CCOCC3)cc2)CC1
InChIKey: RXJMUKVOEAYTKY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.46, ALogP 2.05, HBA 4, HBD 2, PSA 73.91, QED 0.86
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: UMXCVEHDFUBEMH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 320.35, ALogP 2.12, HBA 4, HBD 2, PSA 104.58, QED 0.65
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(C(=O)OC)cc2)CC1
InChIKey: GNEUFGISXKMMKV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 333.39, ALogP 2, HBA 4, HBD 2, PSA 87.74, QED 0.83
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(C#N)c(N)c3c2OCCO3)CC1
InChIKey: KLJXEYLHIBONBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 373.45, ALogP 2.58, HBA 7, HBD 1, PSA 97.81, QED 0.6
Compound (SMILES): CCCCN1CCC(COC(=O)c2ccc(NC)c3c2OCCO3)CC1
InChIKey: FUVDNPHAHOZLFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at 5HT4 receptor expressed in HEK293/L9 cells by cAMP assay
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.47, ALogP 3.17, HBA 6, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4ccccc4)O[C@@]1(C3)O2
InChIKey: MCIAOHYVDXDCLF-HLGBLHBBSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of [3H]PDBu binding to PKCeta C1B peptide
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.59, ALogP 4.09, HBA 7, HBD 1, PSA 91.29, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Nc3nc4cccc(Cl)c4o3)cc1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: HAJVSTFCLZBFNA-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 545.05, ALogP 5.43, HBA 10, HBD 2, PSA 120.15, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)=O)cc(C(C)(C)C)c2)CCCCC1
InChIKey: WSTPAMKJZDFYIN-WUFINQPMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 514.66, ALogP 5.32, HBA 4, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(Br)c(C(C)(C)C)c2)CCCCC1
InChIKey: PTURBKWZTAUMDP-IZZNHLLZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 551.52, ALogP 5.88, HBA 3, HBD 3, PSA 61.36, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(CC(C)(C)C)nn2)CC1
InChIKey: ZDWBVXDYSLNIIX-RBUKOAKNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.52, ALogP 2.29, HBA 6, HBD 3, PSA 92.07, QED 0.56
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c23)CO1
InChIKey: SDINLSRHPVITGT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 484.63, ALogP 2.67, HBA 10, HBD 1, PSA 84.87, QED 0.59
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: YWYBNQHTZBGHTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 482.65, ALogP 3.34, HBA 9, HBD 1, PSA 75.64, QED 0.59
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccs1
InChIKey: PCBNATMSIHZKCV-DOTOQJQBSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 327.45, ALogP 2.58, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1)O[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: PMTJTOSHJSYWNV-RBUKOAKNSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 337.42, ALogP 3.34, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: XJMWSIAJCSHRJK-RBUKOAKNSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 336.44, ALogP 2.91, HBA 3, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): Cc1cnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)nc1Oc1c(C)cc(C#N)cc1Cl
InChIKey: HHWIGJYKVRTBFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.97, ALogP 4.59, HBA 7, HBD 2, PSA 117.16, QED 0.53
Compound (SMILES): COc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIKey: QVDWPWSANSQTHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.52, ALogP 3.64, HBA 8, HBD 2, PSA 126.39, QED 0.55
Compound (SMILES): OC(c1cnc(N2CCN(c3ccc(F)c(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: DLVAVGVFJYDHIS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q99J39
Assay: Inhibition of MCD in mouse hepatocytes by whole cell assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.35, ALogP 4.06, HBA 5, HBD 1, PSA 39.6, QED 0.72
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1cccc(OC(F)(F)F)c1
InChIKey: YCMOYOHTIKWGSW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 544.6, ALogP 5.26, HBA 8, HBD 2, PSA 79.74, QED 0.3
Compound (SMILES): OCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)ccc1O
InChIKey: JAWXHDKXUFJTPJ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 512.66, ALogP 3.62, HBA 10, HBD 4, PSA 110.97, QED 0.27
Compound (SMILES): Cc1c(-c2ccccc2)sc2ncnc(N3CCC(NCC(O)COc4ccccc4)CC3)c12
InChIKey: VLQAHAVILYINEC-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.63, ALogP 4.67, HBA 7, HBD 2, PSA 70.51, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1COC
InChIKey: OIFLBPHEULNEGU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 467.52, ALogP 3.34, HBA 9, HBD 0, PSA 91.6, QED 0.47
Compound (SMILES): CCCc1noc(-c2c(C(=O)OCC)c3c(-c4ccccc4)cc(N4CCOCC4)nn3c2CCC)n1
InChIKey: IKTGWCGZNVABQC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 503.6, ALogP 4.97, HBA 9, HBD 0, PSA 94.99, QED 0.3
Compound (SMILES): CCCc1c(-c2nc(C(C)C)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: YNQCQGHUKRZKFS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.6, ALogP 5.14, HBA 9, HBD 0, PSA 94.99, QED 0.31
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN[C@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4)CC23)n1C
InChIKey: VTGDLGOSPAKXEA-RXJZEZJSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 477.56, ALogP 4.99, HBA 7, HBD 1, PSA 68.77, QED 0.36
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: LOOROOGJSWXTHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.06, ALogP 6.01, HBA 3, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): Cc1ccc(C)c(C(=O)CCCN2CCC(c3ccc(Cl)cc3)CC2)c1
InChIKey: PZBBMWTZUNRBLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.94, ALogP 5.8, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccn2)c1
InChIKey: UEAVWGGGKFMVLR-IZZQQSIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 19001 nM (pChEMBL 4.71999979019165)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: RLYMZSRJLRBKEY-DABQJJPHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 260.34, ALogP 1.79, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC2CC2)c1
InChIKey: AQEIRYQRLMXQPR-SCAQPMJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.4, ALogP 2.57, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): CC(=O)NCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: XMURKBGOEUGSJM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 591.58, ALogP 7.66, HBA 4, HBD 2, PSA 73.58, QED 0.17
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIKey: MCOJHKJMTCBWSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor by cAMP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.51, ALogP 5.55, HBA 7, HBD 2, PSA 102.16, QED 0.34
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIKey: OSEKXTTWKHKJPC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 517.59, ALogP 2.88, HBA 9, HBD 3, PSA 124.97, QED 0.45
Compound (SMILES): O=C1NCCn2c1cc1cc(OCCCN3CCCCC3)ccc12
InChIKey: DDZUOFCXBAZBJH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 327.43, ALogP 2.64, HBA 4, HBD 1, PSA 46.5, QED 0.86
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc2c(c1)cc1n2CCNC1=O
InChIKey: HXPHDFPROQRYEG-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.43, ALogP 2.64, HBA 4, HBD 1, PSA 46.5, QED 0.86
Compound (SMILES): COc1ccc2cc(CNCc3ccc(C)cc3)c(-c3ccsc3)nc2c1
InChIKey: WCYMWGVDNSBWIF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 374.51, ALogP 5.57, HBA 4, HBD 1, PSA 34.15, QED 0.48
Compound (SMILES): COc1ccc(CNCc2cc3ccc(OC)cc3nc2-c2ccsc2)cc1
InChIKey: KIHUWHWAPOQHKO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 390.51, ALogP 5.27, HBA 5, HBD 1, PSA 43.38, QED 0.47
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(F)c21
InChIKey: AZXRALDDIQIHKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccc(F)cc45)CC3)c(F)c21
InChIKey: ZFCBHUHHDNYZEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N=C(N)N1CCN(Cc2cn(CC(=O)N[C@@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: MVZWLFHVMJCBJC-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP -0.77, HBA 7, HBD 4, PSA 153.46, QED 0.35
Compound (SMILES): N=C(N)N1CCN(CCc2cn(CC(=O)N[C@@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: NBEPHJTXONMPGQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.47, ALogP -0.73, HBA 7, HBD 4, PSA 153.46, QED 0.33
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIKey: JHLVMELXEIWSHG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 1.91, HBA 3, HBD 3, PSA 98.74, QED 0.79
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(O)cc2)CC1
InChIKey: AGRIEKMAWYPDPT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 291.35, ALogP 1.91, HBA 3, HBD 3, PSA 81.67, QED 0.74
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1
InChIKey: FNBANQSTHAJBET-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 293.34, ALogP 2.35, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)c(NC)c3c2OCCO3)CC1
InChIKey: WKWADEWWLCVVLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.92, ALogP 3.82, HBA 6, HBD 1, PSA 60.03, QED 0.71
Compound (SMILES): COC(=O)CN1C(=O)N(CC(O)CN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: ZJFVRVHCJJOACM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen
Measurement: Kd = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 542.64, ALogP 2.55, HBA 7, HBD 1, PSA 93.63, QED 0.33
Compound (SMILES): CN1CCC(N2CCC(n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: LDLBFITVAGVRNV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 558.09, ALogP 5.34, HBA 10, HBD 2, PSA 114.16, QED 0.3
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1
InChIKey: NZQKBSXOPCGJGL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 492.65, ALogP 3.96, HBA 7, HBD 0, PSA 95.12, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccs2)CCCCC1
InChIKey: ABTRYYRXKMVKDI-VQTJNVASSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 422.54, ALogP 3.88, HBA 4, HBD 3, PSA 61.36, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(C(C)C)s2)CCCCC1
InChIKey: VAKVQVZZOBILEV-FCHUYYIVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 464.62, ALogP 5.01, HBA 4, HBD 3, PSA 61.36, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: SWAPELXGNLSFEZ-RBUKOAKNSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 416.32, ALogP 4.1, HBA 4, HBD 1, PSA 54.46, QED 0.82