lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C)C1CCN(c2ccc(-c3ccccc3)nn2)C1
InChIKey: KAFIPYYSYKUDKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 282.39, ALogP 2.67, HBA 4, HBD 0, PSA 32.26, QED 0.86
Compound (SMILES): c1ccc(CN2C[C@@H]3CN(c4ccc(-c5ccccc5)nn4)C[C@@H]3C2)cc1
InChIKey: NIIUQUJQUMJFFK-OYRHEFFESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 356.47, ALogP 3.71, HBA 4, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): CN(Cc1ccccc1)C1CCN(c2ccc(-c3ccccc3)nn2)C1
InChIKey: TVOQOQZONORGPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 344.46, ALogP 3.85, HBA 4, HBD 0, PSA 32.26, QED 0.7
Compound (SMILES): N#CCc1c(C(=O)NC(Cc2ccccc2)C(=O)O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PKNQOWYTLLPMSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 519.39, ALogP 5.34, HBA 5, HBD 2, PSA 108.01, QED 0.33
Compound (SMILES): CC(C)C(NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N)C(=O)O
InChIKey: XOUPWLHDBOAHMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.34, ALogP 4.75, HBA 5, HBD 2, PSA 108.01, QED 0.52
Compound (SMILES): N#CCc1c(C(=O)N2CCN(c3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JJKVOVGHJDQLCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 516.43, ALogP 5.87, HBA 5, HBD 0, PSA 65.16, QED 0.33
Compound (SMILES): N#CCc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UMWUTVHAFOYHRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 533.43, ALogP 7.07, HBA 4, HBD 0, PSA 61.92, QED 0.28
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(C)=O)c2cccc(Cl)c2)C1
InChIKey: PPGUIDOUTGLYCO-MAARLIENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 521.15, ALogP 4.42, HBA 4, HBD 4, PSA 93.7, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: DRRBJCNZGQGKSK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 486.47, ALogP 5.22, HBA 5, HBD 1, PSA 99.35, QED 0.42
Compound (SMILES): CNC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: XRICXMCEEJORLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.5, ALogP 5.48, HBA 5, HBD 1, PSA 85.36, QED 0.39
Compound (SMILES): CCNC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: SNTQPMQPAACQAY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 6864 nM (pChEMBL 5.159999847412109)
Descriptors: MW 514.53, ALogP 5.87, HBA 5, HBD 1, PSA 85.36, QED 0.35
Compound (SMILES): CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: OWWNUAVAXAAAAM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 515.51, ALogP 6.29, HBA 6, HBD 0, PSA 82.56, QED 0.28
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3ccccc3Cl)C2)cn1
InChIKey: BKPNHETWBVUDLZ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 371.83, ALogP 2.9, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): COCc1nnc(N2CC(Oc3ccccc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: CRPOHCGFYLWZQB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 401.85, ALogP 2.74, HBA 8, HBD 0, PSA 74.53, QED 0.6
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3ccc(F)cc3Cl)C2)cn1
InChIKey: MJXVEMJWXWSIKH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.82, ALogP 3.04, HBA 7, HBD 0, PSA 65.3, QED 0.67
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3ccc(F)cc3C)C2)cn1
InChIKey: YCUKNIRQPJXXQQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 369.4, ALogP 2.69, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3cc(F)ccc3C)C2)cn1
InChIKey: MKZDOQYJCPTCKZ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.4, ALogP 2.69, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIKey: DFZZGJMXAGYQAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in HEK293 cells by DELFIA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 495.47, ALogP 4.9, HBA 7, HBD 2, PSA 106.85, QED 0.41
Compound (SMILES): Oc1cccc(-c2nc(C3=CCOCC3)c3cnn(-c4ccccc4)c3n2)c1
InChIKey: HOKDCTJUGJPQRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in HEK293 cells by DELFIA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 370.41, ALogP 3.99, HBA 6, HBD 1, PSA 73.06, QED 0.59
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(F)cc2)CC1
InChIKey: NRBGNCRZFNKUSW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 397.28, ALogP 4.89, HBA 2, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: PZSLZMYTWPDNGQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 413.73, ALogP 5.4, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KXSZHUYAHSPJGP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.28, ALogP 5.65, HBA 3, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): N#Cc1ccccc1OC1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1
InChIKey: BBUGXHIGCLAOLZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 404.3, ALogP 4.62, HBA 3, HBD 1, PSA 65.36, QED 0.81
Compound (SMILES): N#Cc1cccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c1
InChIKey: QZDMPTHQVGIHBF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 404.3, ALogP 4.62, HBA 3, HBD 1, PSA 65.36, QED 0.81
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: DZOUMAUJJDVJHY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 533.57, ALogP 7.71, HBA 4, HBD 0, PSA 56.26, QED 0.22
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1cc(OCC(=O)O)ccc1CC2
InChIKey: AUZLQRYCSUILSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.49, ALogP 4.2, HBA 7, HBD 3, PSA 128.7, QED 0.37
Compound (SMILES): CC(=O)COc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1CC2
InChIKey: HVMBTBCAVBNVSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 468.51, ALogP 4.71, HBA 7, HBD 2, PSA 108.47, QED 0.41
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1cc(OCc3cccnc3)ccc1CC2
InChIKey: SQVOGFNFSIOLLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 503.56, ALogP 5.72, HBA 7, HBD 2, PSA 104.29, QED 0.29
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1cc(OCCN3CCOCC3)ccc1CC2
InChIKey: ZCXWPZMAPVYKBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 525.61, ALogP 4.45, HBA 8, HBD 2, PSA 103.87, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N2N=C(c3ccccc3O)CC2c2ccc(O)cc2)cc1
InChIKey: OBZXLBFBRIQSQU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate by spectrophotometry-based Holt method
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 408.48, ALogP 3.95, HBA 5, HBD 2, PSA 90.2, QED 0.68
Compound (SMILES): N=C(NO)N1N=C(c2ccccc2O)CC1c1ccccc1O
InChIKey: KHBNTJSDDOWUHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate by spectrophotometry-based Holt method
Measurement: Ki = 15660 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.33, ALogP 2.16, HBA 5, HBD 5, PSA 112.17, QED 0.33
Compound (SMILES): N=C(NO)N1N=C(c2ccccc2O)CC1c1ccc(O)cc1
InChIKey: WFEDBRCBFUWORO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate by spectrophotometry-based Holt method
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 312.33, ALogP 2.16, HBA 5, HBD 5, PSA 112.17, QED 0.33
Compound (SMILES): NCCC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccc(O)c1
InChIKey: ZGLFKBXFGLFUGJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 335.41, ALogP 2.7, HBA 3, HBD 3, PSA 82.35, QED 0.69
Compound (SMILES): CCN1C(N(C)C)=Nc2cc(N)ccc2C1CC(=O)NCc1ccc(N)cc1
InChIKey: CJXVSJOYOPIRCV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 12705.74 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.5, ALogP 2.48, HBA 6, HBD 3, PSA 99.98, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(N3C[C@H]4CN(Cc5ccccn5)C[C@H]4C3)nn2)cc1
InChIKey: LZVUOULKJVYQGO-KDURUIRLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 357.46, ALogP 3.11, HBA 5, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): CN(Cc1ccccn1)C1CCN(c2ccc(-c3ccccc3)nn2)C1
InChIKey: UUYLGOBUBIOOBI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 345.45, ALogP 3.25, HBA 5, HBD 0, PSA 45.15, QED 0.71
Compound (SMILES): c1ccc(-c2ccc(N3C[C@H]4CN(Cc5cccnc5)C[C@H]4C3)nn2)cc1
InChIKey: KWISDALZLQQZFR-BGYRXZFFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 357.46, ALogP 3.11, HBA 5, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): CN(Cc1cccnc1)C1CCN(c2ccc(-c3ccccc3)nn2)C1
InChIKey: NSSZNRNJIYGRLT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 345.45, ALogP 3.25, HBA 5, HBD 0, PSA 45.15, QED 0.71
Compound (SMILES): c1ccc(-c2ccc(N3C[C@H]4CN(Cc5ccncc5)C[C@H]4C3)nn2)cc1
InChIKey: ZUZOACZFTZIAEX-BGYRXZFFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 357.46, ALogP 3.11, HBA 5, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): N#CCc1c(C(=O)N2CCN(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DFQBPUMPONTPNH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 518.41, ALogP 4.66, HBA 7, HBD 0, PSA 90.94, QED 0.38
Compound (SMILES): N#CCc1c(C(=O)N2CCC(c3ccc(F)cc3)C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WXOXEAURQHAMPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 519.41, ALogP 6.68, HBA 4, HBD 0, PSA 61.92, QED 0.3
Compound (SMILES): N#CCc1c(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KGGOHKJYYUEGMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 549.43, ALogP 6.18, HBA 5, HBD 1, PSA 82.15, QED 0.32
Compound (SMILES): N#CCc1c(C(=O)N2CCCCC2c2ccc(F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DOTRNDAQICTKOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 533.43, ALogP 7.42, HBA 4, HBD 0, PSA 61.92, QED 0.27
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(F)cc(F)c2)C1
InChIKey: IJHZJMZVCBIPPG-DCEDVJGZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 524.65, ALogP 4.36, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(F)cc(Cl)c2)C1
InChIKey: YSVOUYNGWGGLQG-DCEDVJGZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 541.11, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(=O)O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: HRCBWCKPBWZCRB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 6348 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.46, ALogP 5.81, HBA 5, HBD 1, PSA 93.56, QED 0.38
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C#N)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: DHCPTZAZDOXILJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 468.46, ALogP 5.99, HBA 5, HBD 0, PSA 80.05, QED 0.37
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(-n4cnnn4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: NLXFYNCHNZGZBT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 26613 nM (pChEMBL 4.579999923706055)
Descriptors: MW 511.49, ALogP 5.09, HBA 8, HBD 0, PSA 99.86, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: RKGUCTQUPQWZOT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 472.49, ALogP 5.58, HBA 5, HBD 1, PSA 82.28, QED 0.41
Compound (SMILES): COCc1nnc(N2CC(Oc3ccc(F)cc3C)C2)n1-c1ccc(OC)nc1
InChIKey: PLAXNJZZHKHVHY-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 399.43, ALogP 2.53, HBA 8, HBD 0, PSA 74.53, QED 0.6
Compound (SMILES): COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: HNIFCPBQMKPRCX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to NK1 receptor
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 419.84, ALogP 2.88, HBA 8, HBD 0, PSA 74.53, QED 0.58
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCNc3cccc(c3)C(=O)N2)c1
InChIKey: QMDCLYWXGCPUJX-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 501.67, ALogP 4.89, HBA 5, HBD 4, PSA 82.62, QED 0.39
Compound (SMILES): Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIKey: TVDHOONBSNHWKJ-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 517.67, ALogP 4.56, HBA 6, HBD 3, PSA 92.71, QED 0.44
Compound (SMILES): Oc1cccc(-c2nc(C3CCOCC3)c3cnn(-c4ccccc4)c3n2)c1
InChIKey: FWNNYNPGUOAOCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in HEK293 cells by DELFIA assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.43, ALogP 4.08, HBA 6, HBD 1, PSA 73.06, QED 0.59
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1
InChIKey: IPWXWKUTJBMKOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in HEK293 cells by DELFIA assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 380.47, ALogP 4.3, HBA 5, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1
InChIKey: DRQLIZARSVBQMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in HEK293 cells by DELFIA assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 398.46, ALogP 4.25, HBA 5, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1
InChIKey: XODBIHJLJPZWEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in HEK293 cells by DELFIA assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 428.52, ALogP 5.81, HBA 5, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1)Nc1cccnc1
InChIKey: SWBBUJJFFCMXKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in HEK293 cells by DELFIA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 429.51, ALogP 5.2, HBA 6, HBD 2, PSA 89.03, QED 0.47
Compound (SMILES): N#Cc1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: SEUHLALYVABNFZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 404.3, ALogP 4.62, HBA 3, HBD 1, PSA 65.36, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccccc1OC1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1
InChIKey: CCSBSLCFIWORGS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 457.38, ALogP 4.15, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CS(=O)(=O)c1cccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c1
InChIKey: ZEPNGNWMMYJWPW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 457.38, ALogP 4.15, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: VTJDLSKJFMRALX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 457.38, ALogP 4.15, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: JSELRXBBTMAUEO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 436.34, ALogP 4.11, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3
InChIKey: ZLNFUFOORAFJJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 497.57, ALogP 4.67, HBA 3, HBD 2, PSA 74.43, QED 0.41
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(NCCCc1c[nH]c2ccc(F)cc12)CO3
InChIKey: HLUXTZQWSRDLAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.44, ALogP 3.08, HBA 3, HBD 3, PSA 66.15, QED 0.6
Compound (SMILES): CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3
InChIKey: XTSOIKPIGSXYHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 393.46, ALogP 3.42, HBA 3, HBD 2, PSA 57.36, QED 0.7
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3
InChIKey: LBJTUHVRXHPERP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.49, ALogP 3.81, HBA 3, HBD 2, PSA 57.36, QED 0.65
Compound (SMILES): CN1CCN(CCOc2ccc3c(c2)Nc2c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn2CC3)CC1
InChIKey: QHTXVJNMARVDIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 538.65, ALogP 4.37, HBA 8, HBD 2, PSA 97.88, QED 0.34
Compound (SMILES): NCCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2
InChIKey: AMECFRVQTXOEEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 455.52, ALogP 4.08, HBA 7, HBD 3, PSA 117.42, QED 0.39
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2
InChIKey: SYWUIAOLWMUYTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 483.57, ALogP 4.68, HBA 7, HBD 2, PSA 94.64, QED 0.38
Compound (SMILES): CN(C)CCCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2
InChIKey: ZAWMBWLIWNRTGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.6, ALogP 5.07, HBA 7, HBD 2, PSA 94.64, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIKey: POVKMUXXHHNJIG-CECLQJIQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.59, ALogP 5.66, HBA 6, HBD 3, PSA 126.46, QED 0.25
Compound (SMILES): NCCC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1c1cccc(O)c1
InChIKey: UPRAPYOVWHBPCL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 353.4, ALogP 2.84, HBA 3, HBD 3, PSA 82.35, QED 0.68
Compound (SMILES): CCc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(O)c1
InChIKey: VPYMYXCPSJKVGR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.46, ALogP 3.26, HBA 3, HBD 3, PSA 82.35, QED 0.67
Compound (SMILES): CC(C)c1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(O)c1
InChIKey: JMHGKHYOCBRQEE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.49, ALogP 3.82, HBA 3, HBD 3, PSA 82.35, QED 0.65
Compound (SMILES): NCCC(=O)N1CCc2c([nH]c3ccc(-c4ccccc4)cc23)C1c1cccc(O)c1
InChIKey: YBHZGDAAKNRMPC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 411.51, ALogP 4.36, HBA 3, HBD 3, PSA 82.35, QED 0.47
Compound (SMILES): NCCCCCNC1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccccc1
InChIKey: VWVALUBNUMXGMA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 3126.08 nM (pChEMBL 5.5)
Descriptors: MW 455.61, ALogP 4.66, HBA 5, HBD 3, PSA 82.75, QED 0.39
Compound (SMILES): CN(Cc1ccncc1)C1CCN(c2ccc(-c3ccccc3)nn2)C1
InChIKey: ZYGANHIDFADJPW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 345.45, ALogP 3.25, HBA 5, HBD 0, PSA 45.15, QED 0.71
Compound (SMILES): Clc1ccc(CN2C[C@@H]3CN(c4ccc(-c5ccccc5)nn4)C[C@@H]3C2)cn1
InChIKey: MHYRUAVUYIIOBC-KDURUIRLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 391.91, ALogP 3.76, HBA 5, HBD 0, PSA 45.15, QED 0.63
Compound (SMILES): CN(Cc1ccc(Cl)nc1)C1CCN(c2ccc(-c3ccccc3)nn2)C1
InChIKey: PRVRMYHQBZFUEW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 379.89, ALogP 3.9, HBA 5, HBD 0, PSA 45.15, QED 0.63
Compound (SMILES): c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)nn2)cc1
InChIKey: MVNKQGSBHALAEG-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 266.35, ALogP 1.8, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): CNC1CCN(c2ccc(-c3ccccc3)nn2)C1
InChIKey: KGOGXTQRTDJIHQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 254.34, ALogP 1.94, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): N#CCc1c(C(=O)N2CCc3ccccc3C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UMSRMGGHAQPYRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 487.39, ALogP 6.11, HBA 4, HBD 0, PSA 61.92, QED 0.35
Compound (SMILES): N#CCc1c(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OAQQRLGMKZEVFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 555.39, ALogP 7.13, HBA 4, HBD 0, PSA 61.92, QED 0.27
Compound (SMILES): N#CCc1c(C(=O)N2Cc3ccc(F)cc3C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DURFBHYFPDMOCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 491.35, ALogP 6.21, HBA 4, HBD 0, PSA 61.92, QED 0.34
Compound (SMILES): N#CCc1c(C(=O)N2Cc3ccc(Br)cc3C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KEMWCCPIKZIGDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 552.26, ALogP 6.83, HBA 4, HBD 0, PSA 61.92, QED 0.28
Compound (SMILES): CN1C(=O)C(c2ccccc2)(C2CCCCC2)N=C1N
InChIKey: FEZQZQTWDYTJPE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 271.36, ALogP 2.25, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): CN1C(=O)C(C2CCCCC2)(C2CCCCC2)N=C1N
InChIKey: IAMIFCZOYVOTFD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 277.41, ALogP 2.67, HBA 3, HBD 1, PSA 58.69, QED 0.84
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(=N)N)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: ORZCTXQPXYCOAF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 29850 nM (pChEMBL 4.53000020980835)
Descriptors: MW 485.49, ALogP 5.4, HBA 5, HBD 2, PSA 106.13, QED 0.29
Compound (SMILES): CS(=O)(=O)c1cc(F)cc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: BHOVYPMEYZFYON-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 504.46, ALogP 5.35, HBA 5, HBD 1, PSA 99.35, QED 0.37
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: OXAVBDIDWNTRGP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 520.92, ALogP 5.87, HBA 5, HBD 1, PSA 99.35, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: CKHYMMLNOQQEMV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 500.5, ALogP 5.61, HBA 5, HBD 1, PSA 99.35, QED 0.37
Compound (SMILES): Cc1cc2cc(n1)NCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIKey: WPGDASXVPILJSI-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 516.69, ALogP 4.59, HBA 6, HBD 4, PSA 95.51, QED 0.38
Compound (SMILES): COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2
InChIKey: QIDWHGYCMKSPBT-AJQTZOPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 545.72, ALogP 5.03, HBA 6, HBD 4, PSA 91.85, QED 0.32
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCNc3cc(cc(N4C=COC4)c3)C(=O)N2)c1
InChIKey: AKKRZBQIPILXBF-JHOUSYSJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 570.73, ALogP 5.15, HBA 7, HBD 4, PSA 95.09, QED 0.31
Compound (SMILES): CCCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2
InChIKey: HWLAFZXKYIUVHI-SZAHLOSFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 636.86, ALogP 5.06, HBA 7, HBD 4, PSA 120, QED 0.25
Compound (SMILES): COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(COC)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2
InChIKey: KEWIBIGKBFEKRG-DWJMSNRFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 603.8, ALogP 5.39, HBA 7, HBD 4, PSA 101.08, QED 0.26
Compound (SMILES): Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC(C)c1cccc(C(C)C)c1)NC2=O
InChIKey: WRDFTFAHALVDPT-XSJQRQGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 531.7, ALogP 5.12, HBA 6, HBD 3, PSA 92.71, QED 0.41
Compound (SMILES): COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2
InChIKey: DDKJURVNAYNPKH-LJTKZVQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 591.77, ALogP 5.72, HBA 6, HBD 4, PSA 91.85, QED 0.27
Compound (SMILES): COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCCN2
InChIKey: VNZSVUSLCTXQLM-JGIBFQFJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 627.75, ALogP 6.31, HBA 6, HBD 4, PSA 91.85, QED 0.25
Compound (SMILES): COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
InChIKey: GCZHKZTYTMTFGU-JHOUSYSJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 571.76, ALogP 5.52, HBA 6, HBD 4, PSA 91.85, QED 0.28
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChIKey: VWVSBHGCDBMOOT-IIEHVVJPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 376.47, ALogP 2.78, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1
InChIKey: BPPQVJDWSGXVBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in HEK293 cells by DELFIA assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.51, ALogP 5.2, HBA 6, HBD 2, PSA 89.03, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)/N=c2/[nH]cc(Br)s2)cc1
InChIKey: XFLQMYNYRPUILJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 376.26, ALogP 2.15, HBA 4, HBD 2, PSA 91.39, QED 0.84
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: UGGXZOFPTPJQCH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 376.26, ALogP 2.72, HBA 5, HBD 2, PSA 88.16, QED 0.86
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: BQEKEXJQGDNDDF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 390.28, ALogP 3.03, HBA 5, HBD 2, PSA 88.16, QED 0.84
Compound (SMILES): CCc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: CDARLLLKPJHKBU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.28, ALogP 2.98, HBA 5, HBD 2, PSA 88.16, QED 0.84
Compound (SMILES): CNS(=O)(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: QJEFYFDXCLXWGY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 472.39, ALogP 3.65, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): O=C(O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: SJFWZPJFJSGSAB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 423.3, ALogP 4.44, HBA 3, HBD 2, PSA 78.87, QED 0.75
Compound (SMILES): Oc1ccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)cc1
InChIKey: PSGSPCJHCOUEEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 2538 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.32, ALogP 1.56, HBA 6, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIKey: YJQYGQPSFWVGBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.53, ALogP 4.2, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3
InChIKey: KRRWQWFEECDVMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 433.53, ALogP 4.34, HBA 3, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1ccc(OCCO)cc1CC2
InChIKey: CJJCGLIJKQVIML-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 456.5, ALogP 4.11, HBA 7, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): NC(=O)COc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2
InChIKey: AVNIJFADOORZIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 469.5, ALogP 3.61, HBA 7, HBD 3, PSA 134.49, QED 0.38
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1ccc(OCc3ccccn3)cc1CC2
InChIKey: XTRKHZOUCWZBMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 503.56, ALogP 5.72, HBA 7, HBD 2, PSA 104.29, QED 0.29
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1ccc(OCc3cccnc3)cc1CC2
InChIKey: PVFYLKMMVZQCGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 503.56, ALogP 5.72, HBA 7, HBD 2, PSA 104.29, QED 0.29
Compound (SMILES): CCC1Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIKey: YHBYDOPZUKPEPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 249.32, ALogP 4.11, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIKey: GAPMIGVZZJVPIM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 369.85, ALogP 3.35, HBA 3, HBD 3, PSA 82.35, QED 0.66
Compound (SMILES): NCCC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(O)c1
InChIKey: LWZTVTUFBOSHDW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 414.3, ALogP 3.46, HBA 3, HBD 3, PSA 82.35, QED 0.61
Compound (SMILES): NCCC(=O)N1CCc2c([nH]c3ccc(O)cc23)C1c1cccc(O)c1
InChIKey: NAGFFPPJAJJYAK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.41, ALogP 2.4, HBA 4, HBD 4, PSA 102.58, QED 0.58