lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(Oc2cc(Cl)ccc2CNC)ccc1Cl
InChIKey: FAHALPZKMLQCNC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 310.22, ALogP 5.07, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1-c1cccc2ccccc12
InChIKey: WQHNJPRNTDZGGW-RRPNLBNLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 5.13, HBA 3, HBD 2, PSA 41.49, QED 0.49
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: OQRZMLVFIJAOKO-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 267.37, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCC1(O)Cc2ccccc2C1Oc1ccccc1C
InChIKey: YIEXSVBTWQZEGZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 283.37, ALogP 2.62, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: YIEXSVBTWQZEGZ-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.37, ALogP 2.62, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): C[C@H](NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: DPKHRWMGXRDLLO-VIFPVBQESA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 327.33, ALogP 3.98, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: CEBFXUYKCDHZEP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 327.33, ALogP 3.77, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CCNC(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: XYMSMXPTPHUKFO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 251.23, ALogP 2.24, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccccc3)no2)s1)C(F)(F)F
InChIKey: LWIULHWFDLYIGE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 324.28, ALogP 4.21, HBA 5, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2nnc(-c3ccccc3)o2)s1)C(F)(F)F
InChIKey: LXLLDZJAYOJSSU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 324.28, ALogP 4.21, HBA 5, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2ncc(-c3ccccc3)s2)s1)C(F)(F)F
InChIKey: YBIMQPGGWANZSL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.36, ALogP 5.28, HBA 4, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)[nH]n2)ccc1OC(C)(C)C(=O)O
InChIKey: IFNFZYFWAKNNLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 449.55, ALogP 4.85, HBA 4, HBD 3, PSA 104.31, QED 0.48
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O
InChIKey: QWVAVDLPTMWMGV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.58, ALogP 4.87, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: BMCXRYMMKLEOTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.58, ALogP 4.87, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O
InChIKey: IHMYTWLHTOGGRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.55, ALogP 4.69, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(Cl)cc1
InChIKey: LIXNFPLJNWIWDI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 282.17, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNC(C)c1ccc(Cl)cc1Oc1ccc(C)cc1
InChIKey: QDOMMYSGYWUWRB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 275.78, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CNC(C)c1ccc(Cl)cc1Oc1ccc(C)c(C)c1
InChIKey: WWJSYNMBTQKWCP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 289.81, ALogP 5.03, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CNCc1cc(Cl)ccc1Oc1ccc(C)c(C)c1
InChIKey: URIPXECKECEIEF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 275.78, ALogP 4.47, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1cc(Cl)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: MRDDAOFLRIQUHE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.62, ALogP 5.16, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CNCc1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChIKey: VUKSTBYHKMJOPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 282.17, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(C)c(Cl)c1
InChIKey: AUAYVYITDWOTFU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 296.2, ALogP 4.81, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CNC[C@@]1(O)Cc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: YIEXSVBTWQZEGZ-MSOLQXFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 283.37, ALogP 2.62, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNCC1(O)Cc2ccccc2C1Sc1ccccc1C
InChIKey: RWLJNOQFNVGFMO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 299.44, ALogP 3.34, HBA 3, HBD 2, PSA 32.26, QED 0.91
Compound (SMILES): CNCC1(O)Cc2ccccc2C1Cc1ccccc1C
InChIKey: IOEFEBQWPLLQHN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 2.83, HBA 2, HBD 2, PSA 32.26, QED 0.9
Compound (SMILES): CNC[C@]1(OC)Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: IFOBTLHRUXGTFC-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.28, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CCNCC1(O)Cc2ccccc2C1Oc1ccccc1C
InChIKey: FHGGWRRIFBYBAE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.01, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): Cc1ccccc1OC1c2ccccc2CC1(O)CNCCO
InChIKey: WGJPAKIMPPHUPQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT transfected in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 1.98, HBA 4, HBD 3, PSA 61.72, QED 0.71
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
InChIKey: RUOLFWZIFNQQGH-DEOSSOPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to human vasopressin V2 receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.59, ALogP 3.74, HBA 3, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): O=C(O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: SGFRFQXFCIOQLN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in african green monkey COS7 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 379.42, ALogP 4.21, HBA 6, HBD 1, PSA 106.18, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FYVHPADZKHBHBV-KCBOUSQHSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 603.89, ALogP 7.96, HBA 3, HBD 3, PSA 86.63, QED 0.3
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1
InChIKey: SBPHRMWQRABGTR-SVBPBHIXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 529.67, ALogP 3.84, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1
InChIKey: SATRSUYMLHSAMT-CLJLJLNGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 529.67, ALogP 3.84, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
InChIKey: FSFUVODFJRFRKJ-INIBMZLISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Enzymatic Assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate,Â  Ac-DED(Edans)EEAbuÃ[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ã¢ Â«ke Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348].
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 770.37, ALogP 5.6, HBA 10, HBD 2, PSA 156.89, QED 0.28
Compound (SMILES): O=C(O)C1CCCCC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: CAVIJGGXNIURPI-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P59768
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 370.36, ALogP 3.37, HBA 6, HBD 4, PSA 128.2, QED 0.4
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1
InChIKey: SBPHRMWQRABGTR-SVBPBHIXSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 529.67, ALogP 3.84, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1
InChIKey: SATRSUYMLHSAMT-CLJLJLNGSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 529.67, ALogP 3.84, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): O=C(O)C1CCCCC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: CAVIJGGXNIURPI-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P59768
Assay: Inhibition of biotinylated Gbeta1gamma2 (unknown origin)-mediated PLCbeta2 activation incubated for 16 hrs
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.36, ALogP 3.37, HBA 6, HBD 4, PSA 128.2, QED 0.4
Compound (SMILES): CN(C)CCNC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ZNZRFYPQHVCBOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.97, ALogP 3.77, HBA 6, HBD 3, PSA 103.67, QED 0.33
Compound (SMILES): CN(C)CC(O)Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: RRJZVKWSZFBVPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 463.92, ALogP 3.63, HBA 6, HBD 3, PSA 94.8, QED 0.39
Compound (SMILES): CS(=O)(=O)NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: DOAXPKHKQSQJOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 511.94, ALogP 3.17, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCc1nnn[nH]1
InChIKey: FGWIZMZCHKMCBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 458.87, ALogP 3.46, HBA 7, HBD 3, PSA 125.79, QED 0.35
Compound (SMILES): O=C(O)CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ATWQVWMVBKTFSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 448.86, ALogP 4.57, HBA 5, HBD 3, PSA 108.63, QED 0.39
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCc1nnn[nH]1
InChIKey: VUNCSLBXILQSKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 472.89, ALogP 3.85, HBA 7, HBD 3, PSA 125.79, QED 0.33
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIKey: JTZZSQYMACOLNN-VDWJNHBNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Enzymatic Assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate,Â  Ac-DED(Edans)EEAbuÃ[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ã¢ Â«ke Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348].
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 749.96, ALogP 5.25, HBA 10, HBD 2, PSA 156.89, QED 0.29
Compound (SMILES): NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: REOQLMWUAQOHPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 433.85, ALogP 3.58, HBA 5, HBD 3, PSA 114.42, QED 0.43
Compound (SMILES): N#CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: WQQQJDAMPWMJLM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 415.84, ALogP 4.62, HBA 5, HBD 2, PSA 95.12, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCN1CCOCC1
InChIKey: BGUOULYMBRTBAW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 475.93, ALogP 4.04, HBA 6, HBD 2, PSA 83.8, QED 0.44
Compound (SMILES): CNCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ZVUWIVSUGDFQFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.9, ALogP 4.31, HBA 5, HBD 3, PSA 83.36, QED 0.32
Compound (SMILES): O=C(O)C1CCCCC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: CAVIJGGXNIURPI-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P59768
Assay: Inhibition of biotinylated Gbeta1gamma2 (unknown origin)-mediated PLCbeta3 activation incubated for 16 hrs
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.36, ALogP 3.37, HBA 6, HBD 4, PSA 128.2, QED 0.4
Compound (SMILES): O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: FSRYIHNQMJZZLI-SVBPBHIXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 566.7, ALogP 3.42, HBA 5, HBD 6, PSA 156.86, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: IISMMMUDJAXNCM-UPVQGACJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.66, ALogP 3.13, HBA 4, HBD 5, PSA 136.63, QED 0.25
Compound (SMILES): O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](CO)C(=O)O
InChIKey: MMWIFNUWZBCHKC-OCABNYQQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.5, ALogP 1.38, HBA 4, HBD 5, PSA 127.76, QED 0.36
Compound (SMILES): CC(O)[C@H](NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: ICXFRCSCOKBOJS-PEAZAFBESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.53, ALogP 1.77, HBA 4, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VTPYWXCOHUTGOJ-VTQJSVQUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 494.64, ALogP 4.11, HBA 3, HBD 5, PSA 123.32, QED 0.3
Compound (SMILES): O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: LJJDRWULPAMTBP-GAPPKZSKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 471.6, ALogP 3.33, HBA 4, HBD 5, PSA 127.76, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: KVLWDPZBRNYMLP-QPRVAFDKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 407.56, ALogP 3.04, HBA 3, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)cc1
InChIKey: ORFHUHJBECIJRM-YPKYBTACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 635.74, ALogP 3.41, HBA 8, HBD 2, PSA 142.55, QED 0.26
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)O2)c1
InChIKey: LSEJXJJBPLLLBF-JBOQNHBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 238.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 635.76, ALogP 4.06, HBA 8, HBD 2, PSA 125.48, QED 0.23
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)c1
InChIKey: JBCCPGIVIKMXGT-JBOQNHBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 188.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 653.75, ALogP 4.2, HBA 8, HBD 2, PSA 125.48, QED 0.22
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)c1
InChIKey: ZXHDUBIVQDVCIO-QAXCHELISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 677.8, ALogP 4.26, HBA 9, HBD 2, PSA 142.55, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)[C@@H]1CN(c2ccccc2)C(=O)O1
InChIKey: KMGBJIFKTYDXGK-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 170.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 659.71, ALogP 4.47, HBA 7, HBD 2, PSA 116.25, QED 0.22
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)[C@@H]1CN(c2cccc(F)c2)C(=O)O1
InChIKey: KDVFKVWSHSQULM-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 160.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 677.7, ALogP 4.61, HBA 7, HBD 2, PSA 116.25, QED 0.17
Compound (SMILES): CC(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(Cc3cccs3)S(=O)(=O)c3cc(F)c(F)cc3F)OC2=O)cc1
InChIKey: QBDOJPKXUDNOBE-JBOQNHBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 167.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 701.75, ALogP 4.67, HBA 8, HBD 2, PSA 133.32, QED 0.15
Compound (SMILES): COc1cccc(S(=O)(=O)N(C[C@@H]2CCCO2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)O2)c1
InChIKey: BKVPEHBIRUOJPV-OGAWYMSISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 623.73, ALogP 2.98, HBA 8, HBD 2, PSA 134.71, QED 0.3
Compound (SMILES): COc1cccc(S(=O)(=O)N(C[C@@H]2CCCO2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)c1
InChIKey: YZANKHXQXBZCRU-OGAWYMSISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 641.72, ALogP 3.12, HBA 8, HBD 2, PSA 134.71, QED 0.29
Compound (SMILES): O=C1NC(=O)C(c2cn(CCOC(CCO)C3COC4(CCCCC4)O3)c3ccccc23)=C1c1c[nH]c2ccccc12
InChIKey: AMRDYFUDTVDQFM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 569.66, ALogP 4.53, HBA 7, HBD 3, PSA 114.81, QED 0.26
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3cccc(F)c23)=C1c1cn(CCOC(CCO)C2COC3(CCCCC3)O2)c2ccccc12
InChIKey: HNMGPKKHNFEUFD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 587.65, ALogP 4.67, HBA 7, HBD 3, PSA 114.81, QED 0.25
Compound (SMILES): CN1C(=O)C(c2cn(CCCCCCCO)c3ccccc23)=C(c2cn(CCCCCCCO)c3ccccc23)C1=O
InChIKey: IXAJMHFQJCRIMQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 569.75, ALogP 6.39, HBA 6, HBD 2, PSA 87.7, QED 0.12
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CC[C@@H](C1COC3(CCCCC3)O1)OCCn1cc2c2c(F)cccc21
InChIKey: UZTAUBXXQOFECR-QBHOUYDASA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 569.63, ALogP 5.17, HBA 7, HBD 1, PSA 83.72, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CN(c3ccccc3)C(=O)O2)cc1
InChIKey: IGYIMSLYOKOAJR-ZGIBFIJWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 595.72, ALogP 3.46, HBA 7, HBD 2, PSA 125.48, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)O2)cc1
InChIKey: IGYIMSLYOKOAJR-NHKHRBQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 595.72, ALogP 3.46, HBA 7, HBD 2, PSA 125.48, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)cc1
InChIKey: ZMGRSVYTEJGXPC-NHKHRBQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 613.71, ALogP 3.59, HBA 7, HBD 2, PSA 125.48, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(F)c(F)c3)C(=O)O2)cc1
InChIKey: LAEBWIYUPGQNFS-NHKHRBQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 631.7, ALogP 3.73, HBA 7, HBD 2, PSA 125.48, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(C(C)=O)c3)C(=O)O2)cc1
InChIKey: SLMZIXVIEWNEAM-YPKYBTACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/G48V/I54V/L63P/V82A mutant
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 637.76, ALogP 3.66, HBA 8, HBD 2, PSA 142.55, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)cc1
InChIKey: BUJKGFQFFGUYEM-YPKYBTACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/G48V/I54V/L63P/V82A mutant
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 637.76, ALogP 3.66, HBA 8, HBD 2, PSA 142.55, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(OC)c3)C(=O)O2)cc1
InChIKey: MRYXOBTXQMUTHQ-JBOQNHBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 625.74, ALogP 3.46, HBA 8, HBD 2, PSA 134.71, QED 0.28
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CN(c2ccccc2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: HVXFNUXEOUIQKE-UPRLRBBYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 580.71, ALogP 3.03, HBA 7, HBD 3, PSA 142.27, QED 0.28
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(F)c2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: NEHGXHWAAYVUDY-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 598.7, ALogP 3.17, HBA 7, HBD 3, PSA 142.27, QED 0.27
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)c(F)c2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: QDJXSZXMSHHSJN-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 616.69, ALogP 3.31, HBA 7, HBD 3, PSA 142.27, QED 0.27
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: IKIBOJUXKVIMKQ-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 648.7, ALogP 4.05, HBA 7, HBD 3, PSA 142.27, QED 0.25
Compound (SMILES): CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)OC2=O)c1
InChIKey: MUVGKQKGHIBGIU-JBOQNHBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 622.74, ALogP 3.23, HBA 8, HBD 3, PSA 159.34, QED 0.19
Compound (SMILES): CC(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)OC2=O)cc1
InChIKey: OFOGUJVQCJTBKJ-JBOQNHBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.184 nM (pChEMBL 9.729999542236328)
Descriptors: MW 622.74, ALogP 3.23, HBA 8, HBD 3, PSA 159.34, QED 0.19
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(F)c2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: JETOZULVKOQOTP-HFASVGIHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.107 nM (pChEMBL 9.970000267028809)
Descriptors: MW 627.69, ALogP 3.31, HBA 8, HBD 2, PSA 134.71, QED 0.31
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)c(F)c2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: NMHTYOAWRSWRPT-HFASVGIHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 645.68, ALogP 3.45, HBA 8, HBD 2, PSA 134.71, QED 0.31
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: IAINWMUGEQGIGE-HFASVGIHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 677.7, ALogP 4.19, HBA 8, HBD 2, PSA 134.71, QED 0.29
Compound (SMILES): CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)c1
InChIKey: GNJDFMNCMAQPGN-QXIHQKPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/G48V/I54V/L63P/V82A mutant
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 651.74, ALogP 3.38, HBA 9, HBD 2, PSA 151.78, QED 0.27
Compound (SMILES): CC(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)cc1
InChIKey: AIOQZNXKOQUMQK-QXIHQKPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 651.74, ALogP 3.38, HBA 9, HBD 2, PSA 151.78, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)cc1F
InChIKey: ZNYKWJFUQGHVRX-GKRYNVPLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 631.7, ALogP 3.73, HBA 7, HBD 2, PSA 125.48, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(F)c(F)c3)C(=O)O2)cc1F
InChIKey: KWVPZPFHKDDRKV-GKRYNVPLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.343 nM (pChEMBL 9.460000038146973)
Descriptors: MW 649.69, ALogP 3.87, HBA 7, HBD 2, PSA 125.48, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(C(F)(F)F)c3)C(=O)O2)cc1F
InChIKey: GOKNBQOQISRCDE-GKRYNVPLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 681.71, ALogP 4.61, HBA 7, HBD 2, PSA 125.48, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(C(C)=O)c3)C(=O)O2)cc1F
InChIKey: LLZSWFYHNNFIKA-FLBADVGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.133 nM (pChEMBL 9.880000114440918)
Descriptors: MW 655.75, ALogP 3.8, HBA 8, HBD 2, PSA 142.55, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)cc1F
InChIKey: HWDFRZXEPANLKF-FLBADVGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 655.75, ALogP 3.8, HBA 8, HBD 2, PSA 142.55, QED 0.25
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: YYBURQAPOYNWBT-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 717.69, ALogP 5.36, HBA 7, HBD 2, PSA 125.48, QED 0.23
Compound (SMILES): CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC(F)(F)F)cc3)OC2=O)c1
InChIKey: CEVRDVWOXATASV-JBOQNHBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 691.73, ALogP 4.55, HBA 8, HBD 2, PSA 142.55, QED 0.23
Compound (SMILES): COc1cccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)O2)c1
InChIKey: VHHGFQQTNGLIIJ-NHKHRBQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 595.72, ALogP 3.46, HBA 7, HBD 2, PSA 125.48, QED 0.31
Compound (SMILES): COc1cccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)c1
InChIKey: RZCSYMCCZXFLPH-YPKYBTACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 637.76, ALogP 3.66, HBA 8, HBD 2, PSA 142.55, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)cc1
InChIKey: XETSHCIFFATMOX-NHKHRBQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 611.69, ALogP 3.35, HBA 7, HBD 2, PSA 125.48, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(F)c(F)c3)C(=O)O2)cc1
InChIKey: PUSRVEPTERUAIU-NHKHRBQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 629.68, ALogP 3.49, HBA 7, HBD 2, PSA 125.48, QED 0.3
Compound (SMILES): CN1C(=O)C(c2cn(Cc3ccccc3)c3ccccc23)=C(c2cn(Cc3ccccc3)c3ccccc23)C1=O
InChIKey: WPUPXNZADLXNHN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 521.62, ALogP 6.6, HBA 4, HBD 0, PSA 47.24, QED 0.23
Compound (SMILES): CN[C@@H]1C[C@@]2(C)O[C@@H]([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: XTGJCWHCHWNXSE-WQGXBGQBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): C[C@H]1CN2C[C@@H](Cc3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: FYKCIOAYMLTGHC-UOAUAQBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 350.51, ALogP 3.57, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): C[C@H]1CN2C[C@H](C3CCCCC3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: BWOMRDADNOYECR-ZHODDXKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 342.53, ALogP 3.91, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccc(N(C)C)cc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: VRJGJFJISBTWFZ-DNVKUUNQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.58, ALogP 3.94, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): COC(=O)c1cccc(CN2CCN3C[C@H](C)[C@](C)(c4cccc(O)c4)C[C@@H]3C2)c1
InChIKey: WIDFGVZFEPVCRU-QRJOEMBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.54, ALogP 3.66, HBA 5, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): CC(C)[C@H]1CN2C[C@H](C)[C@](C)(c3cccc(O)c3)C[C@@H]2CN1
InChIKey: BTRFDIDXXQFHRA-RGIVZKHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 302.46, ALogP 2.99, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CC(=O)N1CCN2C[C@H](C)[C@](C)(c3cccc(O)c3)C[C@@H]2C1
InChIKey: RAWQYEZSGCIBLD-FDQGKXFDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 302.42, ALogP 2.22, HBA 3, HBD 1, PSA 43.78, QED 0.86
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccc(Oc4ccccc4)c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: OFXDNKVWESBBSG-OMRWSRCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.6, ALogP 5.67, HBA 4, HBD 1, PSA 35.94, QED 0.55
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccc(OCc4ccccc4)c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: XPFJOAHKMCTTBB-NTGKZJMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.63, ALogP 5.46, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: HVXFNUXEOUIQKE-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease Q7K mutant
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 580.71, ALogP 3.03, HBA 7, HBD 3, PSA 142.27, QED 0.28
Compound (SMILES): C[C@H]1CN2CCN(C(=O)c3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: CJMYGZTZUKJGEF-XTQVGHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding Assay: The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 364.49, ALogP 3.52, HBA 3, HBD 1, PSA 43.78, QED 0.89