lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1
InChIKey: GYOWORZEZSLHIN-NATPVWCTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 956.16, ALogP 3, HBA 9, HBD 8, PSA 248.16, QED 0.05
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](N(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: FJQPCZJPOCTEEK-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium current expressed in HEK293 cells by patch-clamp technique
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.52, ALogP 2.42, HBA 8, HBD 1, PSA 92.32, QED 0.65
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: LYFBDMFXIXDJSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.48, ALogP 4.57, HBA 6, HBD 1, PSA 78.91, QED 0.41
Compound (SMILES): COCCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: VGXCATLWCWFSPS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 446.5, ALogP 4.96, HBA 6, HBD 1, PSA 78.91, QED 0.37
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(CCO)C(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: GLCMDXVOFNDXMC-DISLKRJHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.65, ALogP 2.35, HBA 10, HBD 3, PSA 142.83, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NCC(F)(F)F)cccc4c3)c2cc1OC
InChIKey: RBZINWUMPZNWCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.42, ALogP 5.49, HBA 5, HBD 1, PSA 69.68, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CCCC5)cccc4c3)c2cc1OC
InChIKey: KEGATCOFPMKYRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.52, ALogP 5.87, HBA 5, HBD 1, PSA 69.68, QED 0.4
Compound (SMILES): CCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: YHYJQEMFCWJMSJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.48, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5(C)CC5)cccc4c3)c2cc1OC
InChIKey: IZZAJZCFAZXNDC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 428.49, ALogP 5.48, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CCC5)cccc4c3)c2cc1OC
InChIKey: BYYYCNUDMZSOGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.49, ALogP 5.48, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cccc(O)c23)C1(C)C
InChIKey: BRXJBOGZEFKWPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): COc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CCN1CCOCC1
InChIKey: LXIGKLBRCLUENK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 384.52, ALogP 3.85, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(S(C)(=O)=O)ccc23)C1(C)C
InChIKey: SSCUOGWLEYLSCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.57, ALogP 4.34, HBA 5, HBD 0, PSA 65.37, QED 0.68
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(C(F)(F)F)ccc23)C1(C)C
InChIKey: JENDDWCJIPEZSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.48, ALogP 5.95, HBA 3, HBD 0, PSA 31.23, QED 0.59
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@H]21
InChIKey: YGMIBVIKXJJQQJ-MSOSQAFRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: WZAQPWKZSBDCHK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.42, ALogP 1.71, HBA 7, HBD 3, PSA 126.54, QED 0.6
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC(C)C)cccc4c3)c2cc1OC
InChIKey: REKQXOMQYIHNKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.48, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.46
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC(C)(C)C)cccc4c3)c2cc1OC
InChIKey: BVNOQDUIZJMQNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 430.5, ALogP 5.73, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): CCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: BEVPJXUTHBNTLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.45, ALogP 4.95, HBA 5, HBD 1, PSA 69.68, QED 0.49
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC
InChIKey: ZATGFXTWDKIEKC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.46, ALogP 5.09, HBA 5, HBD 1, PSA 69.68, QED 0.48
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cc(O)ccc23)C1(C)C
InChIKey: YKPXWJVHLHTGOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.49, ALogP 3.54, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccc(O)cc23)C1(C)C
InChIKey: KPXCICWDVOJCEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.49, ALogP 3.54, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Br)ccc23)C1(C)C
InChIKey: KGRNLURBZOQGDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.38, ALogP 5.7, HBA 3, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): Cc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIKey: ACYBOEVFMUHYEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 353.51, ALogP 5.24, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Cl)ccc23)C1(C)C
InChIKey: DTYTWKJDMYXMFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 373.92, ALogP 5.59, HBA 3, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): CC(C)(CO)CNC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: ZOVGOJSKGVLAJH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 41052.3 nM (pChEMBL 4.389999866485596)
Descriptors: MW 445.5, ALogP 0.85, HBA 7, HBD 5, PSA 162.98, QED 0.4
Compound (SMILES): CC(C)C1CCC(N2CCC(C(N)=O)(c3ccccc3)CC2)CC1
InChIKey: VDYFCXBEFJDRLQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.5, ALogP 3.72, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: HFLGPAUKVFOIOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.42, ALogP 4.56, HBA 5, HBD 1, PSA 69.68, QED 0.54
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NCC5CC5)cccc4c3)c2cc1OC
InChIKey: LFDJFILTWUNEEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 428.49, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.43
Compound (SMILES): Nc1nc(OCc2ccccc2)c2nc[nH]c2n1
InChIKey: KRWMERLEINMZFT-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 241.25, ALogP 1.51, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(Cl)cc23)C1(C)C
InChIKey: IJADFXIQDFOUAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 373.92, ALogP 5.59, HBA 3, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(Br)cc23)C1(C)C
InChIKey: ZMEPEBXUHCNCIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 418.38, ALogP 5.7, HBA 3, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(F)cc23)C1(C)C
InChIKey: RSALASLNYRMGOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.47, ALogP 5.07, HBA 3, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): CC(C)C1CCC(N2CCC(C(=O)NCc3ccccc3)(c3ccccc3)CC2)CC1
InChIKey: TZINXQGFSMEYPR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 418.63, ALogP 5.55, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CNC(=O)C1(c2ccccc2)CCN(C2CCC(C(C)C)CC2)CC1
InChIKey: MBUHOVJAFHBTTO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.53, ALogP 3.98, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)NCc2cc(F)ccc23)CC1
InChIKey: YAVIYNBTNRCQNL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 3641 nM (pChEMBL 5.440000057220459)
Descriptors: MW 372.53, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
InChIKey: MWGXGTJJAOZBNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 247.3, ALogP 1.89, HBA 5, HBD 2, PSA 89.71, QED 0.86
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(F)c(F)c(F)c(F)c23)C1(C)C
InChIKey: QZLZVRDMGYFIQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 411.44, ALogP 5.49, HBA 3, HBD 0, PSA 31.23, QED 0.29
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccccc23)C1(C)C
InChIKey: NQTMRZNYLIGQCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat CB2 receptor assessed as inhibition of forskolin-induced cAMP production by cell based assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 339.48, ALogP 4.93, HBA 3, HBD 0, PSA 31.23, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: MCDBKPBDTVBVTL-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.5, ALogP 0.59, HBA 7, HBD 2, PSA 124.84, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCCc4c[nH]cn4)cc32)cc1
InChIKey: CQSUILWVYSOEJC-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
Descriptors: MW 453.48, ALogP 0.8, HBA 7, HBD 5, PSA 171.43, QED 0.33
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)NCc2cc(F)ccc23)CC1
InChIKey: CQBACSJGNXXJCS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 3977 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.5, ALogP 4, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)NCc2ccccc23)CC1
InChIKey: NKQWPIBQHVKIOM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 3844 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.54, ALogP 4.25, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)NCc2ccccc23)CC1
InChIKey: LQPUWGBXGMGDOV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 3827 nM (pChEMBL 5.420000076293945)
Descriptors: MW 340.51, ALogP 3.86, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)OCCN3C(=O)Nc2ccc(C)cc2)ccn1
InChIKey: ZVVSVJWTXJEMLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.45, ALogP 3.97, HBA 5, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc4c(cc23)OCO4)C1(C)C
InChIKey: XRCNHDKTUWVWGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.49, ALogP 4.66, HBA 5, HBD 0, PSA 49.69, QED 0.72
Compound (SMILES): NC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: VSUTYZGOLFXQDG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 359.37, ALogP 0.2, HBA 6, HBD 4, PSA 156.74, QED 0.57
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cccc(F)c23)CC1
InChIKey: ULJCQGLYNWZIBP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.65, ALogP 6.31, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cc(F)ccc23)CC1
InChIKey: ZIIJXESCDVHNCX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.65, ALogP 6.31, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2ccccc23)CC1
InChIKey: VNICAVLHEOTYOU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 444.66, ALogP 6.17, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)OCCN3C(=O)Nc2ccc(Cl)cc2)ccn1
InChIKey: YCNZMGUAVHXPOS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 438.87, ALogP 4.32, HBA 5, HBD 2, PSA 92.79, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)N2CCOc3cc(Oc4ncnc5[nH]ccc45)ccc32)cc1
InChIKey: DLDOXZCZZRNZNZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.43, ALogP 4.49, HBA 5, HBD 2, PSA 92.37, QED 0.53
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)Nc3ccccc3)c2C(N)=O)CO1
InChIKey: IDYHRMITSUOUJS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.42, ALogP 3.34, HBA 4, HBD 3, PSA 93.45, QED 0.8
Compound (SMILES): CCCCn1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: WFEZMDMNDVDXDW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) transfected in CHO cells using [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 337.38, ALogP 2.14, HBA 6, HBD 1, PSA 77.09, QED 0.62
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)c(O)cc23)C1(C)C
InChIKey: BVHUBSXFEBLDQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.48, ALogP 4.34, HBA 5, HBD 2, PSA 71.69, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-UNHORJANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Effective concentration of compound for inhibition of HIV 1 protease was determined
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CC(C)Oc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: TZDZZJYFKROBLK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 374.42, ALogP 1.89, HBA 6, HBD 3, PSA 122.88, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCOc2cc(Oc3ncnc4[nH]ccc34)ccc21
InChIKey: WKYGYDSSKPUCLH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 421.84, ALogP 4.83, HBA 5, HBD 2, PSA 92.37, QED 0.49
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1C(N)=O
InChIKey: PKFMTQRFZPFQOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 504.93, ALogP 5.22, HBA 6, HBD 2, PSA 116.01, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(C)cc3)c2cc1C(N)=O
InChIKey: CEIYRBYXRSULDG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 484.51, ALogP 4.87, HBA 6, HBD 2, PSA 116.01, QED 0.42
Compound (SMILES): COc1cc2c(cc1O)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: YGUUURKMKPALCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 385.5, ALogP 4.65, HBA 5, HBD 1, PSA 60.69, QED 0.76
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cc(F)ccc23)CC1
InChIKey: KSUWDLKOGPDHMR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.63, ALogP 5.92, HBA 2, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2ccccc23)CC1
InChIKey: KUSRIKGAPXLENN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 430.64, ALogP 5.78, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cccc(F)c23)CC1
InChIKey: VPZYSEKOPYTWBE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 448.63, ALogP 5.92, HBA 2, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CN1Cc2cc(F)ccc2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIKey: OTWGEMGSASXTCR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 386.56, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCCc1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
InChIKey: JCCIEQKRVYXDHE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 318.49, ALogP 3.89, HBA 4, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)N[C@H](C)c3ccccc3)c2cc1OC
InChIKey: DJNWXYTWORPJNI-GOSISDBHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 485.54, ALogP 5.71, HBA 6, HBD 1, PSA 82.15, QED 0.38
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: HDUFIFHPLFCYGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 2804 nM (pChEMBL 5.550000190734863)
Descriptors: MW 475.63, ALogP 6.52, HBA 5, HBD 0, PSA 49.69, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)cc1
InChIKey: LVXJRTHJNTVQTE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 395.42, ALogP -0.25, HBA 7, HBD 4, PSA 173.81, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: BXBHQBATRBBMNC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.43, ALogP 0.51, HBA 7, HBD 3, PSA 147.79, QED 0.64
Compound (SMILES): CC(C)c1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: JPHSILBVVGFZAR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 358.42, ALogP 2.23, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): CN1Cc2ccccc2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIKey: KVKKMSGMLQKOOS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 368.57, ALogP 4.6, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CN1Cc2cccc(F)c2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIKey: SJHRVXNEHRFKJR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 386.56, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2cc(F)ccc23)CC1
InChIKey: SYZRHTJCHZURER-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 372.53, ALogP 4.35, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Oc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1
InChIKey: ALLYNSCMTRSFNH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.38, ALogP 2.36, HBA 5, HBD 1, PSA 44.01, QED 0.81
Compound (SMILES): Oc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: GDEQPGACTRNZFK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 2.36, HBA 5, HBD 1, PSA 44.01, QED 0.81
Compound (SMILES): S=c1sc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIKey: FJGOTAJCEJCFEV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.63, ALogP 5.16, HBA 5, HBD 0, PSA 11.41, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)NCc3ccc(C)cc3)c2cc1OC
InChIKey: RKFUKWHBZZWJNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 485.54, ALogP 5.46, HBA 6, HBD 1, PSA 82.15, QED 0.39
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)N[C@@H](C)c3ccccc3)c2cc1OC
InChIKey: DJNWXYTWORPJNI-SFHVURJKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 485.54, ALogP 5.71, HBA 6, HBD 1, PSA 82.15, QED 0.38
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(OCc4ccccc4)cccc23)C1(C)C
InChIKey: UIFVUGXLVUHXDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2cccc(F)c23)CC1
InChIKey: LPEZGDFBIWWFNL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 372.53, ALogP 4.35, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2ccccc23)CC1
InChIKey: MBFGHZKIZWCJIA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 354.54, ALogP 4.21, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): FCCOc1ccccc1N1CCN(Cc2cc3ccccn3n2)CC1
InChIKey: GACKYORUNWZVHC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): FCCOc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
InChIKey: MUMVCUPHGPDDKM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): FCCOc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: DCOWEWUTRNVNCR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)NCc3ccccc3)c2cc1OC
InChIKey: QTVUFFYQYZKGFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.51, ALogP 5.15, HBA 6, HBD 1, PSA 82.15, QED 0.42
Compound (SMILES): CCNC(=O)N1CCOc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc21
InChIKey: ZKVQZKJTCLSERL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.44, ALogP 3.97, HBA 6, HBD 1, PSA 82.15, QED 0.69
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)NC(C)C)c2cc1OC
InChIKey: OZHHLHNBHBGTSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.47, ALogP 4.36, HBA 6, HBD 1, PSA 82.15, QED 0.66
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(OCc4ccccc4)ccc23)C1(C)C
InChIKey: GWKGBPWEUPDTSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCc4ccccc4)cc23)C1(C)C
InChIKey: DKGVGTDAGUCMNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: OHQURRXQRSULTO-MBJXGIAVSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: OHQURRXQRSULTO-RKQHYHRCSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](N)CC(C)C)c(C)c34)ccc2[nH]1
InChIKey: XQSGLDYOIWDBIR-CRAIPNDOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 483.54, ALogP 4.44, HBA 8, HBD 2, PSA 116.76, QED 0.34
Compound (SMILES): Cc1cc(Cl)cc2c1NC(=O)/C2=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GHCLWQROWPRZIK-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.83, ALogP 2.7, HBA 4, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(-c4cnco4)cc32)cc1
InChIKey: HLUXRVXOTIQDHH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 383.39, ALogP 1.76, HBA 7, HBD 3, PSA 139.68, QED 0.59
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CC[C@H]3CCCc4cccc1c43)CC2
InChIKey: JLFMYEAXZNPWBK-NFBKMPQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 401.55, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): FCCOc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1
InChIKey: RGBHOSATWXCXSR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): Brc1cccc(N2CCN(Cc3cnn4ccccc34)CC2)n1
InChIKey: RMXWGHDSQFWKHG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 372.27, ALogP 2.81, HBA 5, HBD 0, PSA 36.67, QED 0.66
Compound (SMILES): Fc1cccc(N2CCN(Cc3cc4ccccn4n3)CC2)n1
InChIKey: CECDNRUCUZFOLS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 311.36, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): Brc1cccc(N2CCN(Cc3cc4ccccn4n3)CC2)n1
InChIKey: ODVSDFIRQLJCEU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 372.27, ALogP 2.81, HBA 5, HBD 0, PSA 36.67, QED 0.66
Compound (SMILES): CNC(=O)N1CCOc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc21
InChIKey: AICPYPMTMVSQBW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 395.42, ALogP 3.58, HBA 6, HBD 1, PSA 82.15, QED 0.73
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3)c2cc1OC
InChIKey: CXDZGSNFZYGQSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 475.48, ALogP 5.61, HBA 6, HBD 1, PSA 82.15, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(N)=O)c2cc1OC
InChIKey: DYKYNDZJFGABKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 381.39, ALogP 3.32, HBA 6, HBD 1, PSA 96.14, QED 0.74
Compound (SMILES): CN(C)C(=O)C(=O)N(C)[C@H]1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: WBQCKUNNRLRPOG-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.48, ALogP 0.79, HBA 7, HBD 2, PSA 124.84, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O
InChIKey: WCPSDLOTJZKOSW-IZBQCXFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibition of electrically evoked-contraction
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 765.88, ALogP 3.87, HBA 7, HBD 6, PSA 191.16, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O
InChIKey: DDQFJPGOPGFERI-OIFRRMEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in electrically stimulated-mouse vas deferens
Measurement: Kd = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 618.71, ALogP 3.14, HBA 6, HBD 5, PSA 162.06, QED 0.19
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: OWDUEDVNTZUCFV-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.41, ALogP 2.36, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: OSOOMYVRUVOQLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1810.2 nM (pChEMBL 5.739999771118164)
Descriptors: MW 350.79, ALogP 1.76, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@H](C(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DCDXFHSHVGTAIZ-BEMLAFAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor W318A mutant expressed in HEK293 cells
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 478.54, ALogP 4.57, HBA 7, HBD 0, PSA 99.88, QED 0.36
Compound (SMILES): Fc1cccc(N2CCN(Cc3cnn4ccccc34)CC2)n1
InChIKey: PWOUQMPSBBVTMJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 311.36, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3cccc(Cl)c3)c2cc1OC
InChIKey: LXBUSRPKZONHPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.93, ALogP 6.13, HBA 6, HBD 1, PSA 82.15, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: RNHWXYKRVZUXGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.93, ALogP 6.13, HBA 6, HBD 1, PSA 82.15, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccccc3Cl)c2cc1OC
InChIKey: ZDNWBLXKFNBSDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 491.93, ALogP 6.13, HBA 6, HBD 1, PSA 82.15, QED 0.36
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-TZMCWYRMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)CN)c(C)c34)ccc2[nH]1
InChIKey: SJDOZKJTMVUAKV-GFCCVEGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.44, ALogP 3.03, HBA 8, HBD 2, PSA 116.76, QED 0.44
Compound (SMILES): Cc1cccc2c1NC(=O)/C2=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FDKGWFPRLJIXJY-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.38, ALogP 2.05, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: BRQIZRLRULPMKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 316.34, ALogP 1.1, HBA 5, HBD 3, PSA 113.65, QED 0.74
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(C(N)=O)cc34)ccc12
InChIKey: XZDKAVSSXNBWNJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 445.48, ALogP 3.66, HBA 6, HBD 2, PSA 112.77, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1C(N)=O
InChIKey: HSAQBRJGYZIVJP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 387.4, ALogP 3.39, HBA 5, HBD 2, PSA 117.53, QED 0.54