lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1Cc2ccccc2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIKey: KVKKMSGMLQKOOS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.56, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCN(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: CJBUIXUKKYBNGZ-BNNBOEQISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 532.63, ALogP 1.75, HBA 10, HBD 2, PSA 125.84, QED 0.37
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2cc(F)ccc23)CC1
InChIKey: SYZRHTJCHZURER-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
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 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 389.63, ALogP 5.16, HBA 5, HBD 0, PSA 11.41, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5cccc(Cl)c5)cccc4c3)c2cc1OC
InChIKey: VVGAHQAPHJZCLN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 484.94, ALogP 7.1, HBA 5, HBD 1, PSA 69.68, QED 0.28
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)NCc3ccc(C)cc3)c2cc1OC
InChIKey: RKFUKWHBZZWJNX-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 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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 485.54, ALogP 5.71, HBA 6, HBD 1, PSA 82.15, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc4c3)c2cc1OC
InChIKey: BHNVCIXSNFNBSW-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 518.49, ALogP 7.47, HBA 5, HBD 1, PSA 69.68, QED 0.25
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(C)cc5)cccc4c3)c2cc1OC
InChIKey: PSHDSOBXUGVZEM-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 464.52, ALogP 6.76, HBA 5, HBD 1, PSA 69.68, QED 0.3
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(OCc4ccccc4)cccc23)C1(C)C
InChIKey: UIFVUGXLVUHXDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
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]3O)nn2)cc1
InChIKey: NBADGWSMUSKGJQ-FDYHWXHSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 356.36, ALogP -1.8, HBA 9, HBD 4, PSA 160.79, QED 0.5
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: WRBIMYXSAKHNPY-OXGONZEZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 427.44, ALogP -2.29, HBA 10, HBD 5, PSA 189.89, QED 0.35
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VAXAALWBFSAITH-PDWCTOEPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 414.4, ALogP -2.25, HBA 11, HBD 4, PSA 187.09, QED 0.4
Compound (SMILES): CCC1(CC)C(=O)N(Cc2ccccc2)C1=O
InChIKey: FWKVKYCYDHDEBH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 231.29, ALogP 2.36, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CCOC(=O)CN1C(=O)C(CC)(CC)C1=O
InChIKey: YSFRIAUSHABUBW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 227.26, ALogP 0.72, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(C#N)cc1)C(C)(C)C
InChIKey: FAWGAMJKRHLQQP-NGUINGDESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 655.8, ALogP 3.69, HBA 8, HBD 5, PSA 164.02, QED 0.17
Compound (SMILES): COc1ccc2c(c1Cl)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: PNRPHJODAJMHCK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 380.81, ALogP 1.76, HBA 6, HBD 3, PSA 122.88, QED 0.7
Compound (SMILES): CN(C)c1ccc2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: XHBOHQMIFHBKMM-GDNBJRDFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.42, ALogP 1.81, HBA 5, HBD 3, PSA 104.53, QED 0.72
Compound (SMILES): Cc1ccc2c(c1Cl)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: BNAYALSWOQOGRV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.81, ALogP 2.06, HBA 5, HBD 3, PSA 113.65, QED 0.72
Compound (SMILES): Nc1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: SFVNAZFXICVLNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.36, ALogP 0.68, HBA 6, HBD 4, PSA 139.67, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: GSHTXHPUQGFFIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.34, ALogP 1.01, HBA 7, HBD 3, PSA 156.79, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc(-c4cnco4)cc32)cc1
InChIKey: ZFHAOTRAAVCTPZ-NVNXTCNLSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 382.4, ALogP 2.39, HBA 6, HBD 3, PSA 127.32, QED 0.59
Compound (SMILES): C/C(Nc1ccc(S(N)(=O)=O)cc1)=C1/C(=O)Nc2ccc(-c3cnco3)cc21
InChIKey: WLPVKLZUKCPKQL-WQRHYEAKSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.43, ALogP 2.78, HBA 6, HBD 3, PSA 127.32, QED 0.58
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2cccc(F)c23)CC1
InChIKey: LPEZGDFBIWWFNL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 372.53, ALogP 4.35, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC(=O)O.N/C(=N/CCC[C@H](N)C(=O)O)N(N)CC(F)(F)F
InChIKey: TVWCIJGLFAXBLS-JEDNCBNOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Binding affinity to truncated iNOS construct (1-490) by spectral assay
Measurement: Kd = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 271.24, ALogP -0.77, HBA 4, HBD 4, PSA 130.96, QED 0.16
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2ccccc23)CC1
InChIKey: MBFGHZKIZWCJIA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(CCN(C)C)Cc2ccccc2)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: PWZHDQUGLBFEJE-SBHFYECFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 608.73, ALogP 3.32, HBA 10, HBD 2, PSA 125.84, QED 0.32
Compound (SMILES): FCCOc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
InChIKey: MUMVCUPHGPDDKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): S=c1oc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIKey: FIQKIWMXLKEGEM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 373.57, ALogP 4.69, HBA 5, HBD 0, PSA 24.55, QED 0.54
Compound (SMILES): FCCOc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: DCOWEWUTRNVNCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): c1ccc2oc(SCCCCN3CCN(C4CCCCC4)CC3)nc2c1
InChIKey: OUNADMZDANCSEJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 373.57, ALogP 4.65, HBA 5, HBD 0, PSA 32.51, QED 0.52
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)NCc3ccccc3)c2cc1OC
InChIKey: QTVUFFYQYZKGFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.47, ALogP 4.36, HBA 6, HBD 1, PSA 82.15, QED 0.66
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5cccc(F)c5)cccc4c3)c2cc1OC
InChIKey: SUHHULWGFDPFCX-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 468.48, ALogP 6.59, HBA 5, HBD 1, PSA 69.68, QED 0.3
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(OCc4ccccc4)ccc23)C1(C)C
InChIKey: GWKGBPWEUPDTSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccccc5F)cccc4c3)c2cc1OC
InChIKey: JPSMNCZZPFLYHU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.48, ALogP 6.59, HBA 5, HBD 1, PSA 69.68, QED 0.3
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCc4ccccc4)cc23)C1(C)C
InChIKey: DKGVGTDAGUCMNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: AVCROWIPQIVITK-OIIXUNCGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 548.53, ALogP -4.61, HBA 15, HBD 8, PSA 260.17, QED 0.16
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)OC[C@H]1OC(C)=O
InChIKey: SXRGZCHYBPJYFT-YRXWBPOGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 482.47, ALogP -0.08, HBA 12, HBD 1, PSA 179, QED 0.43
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 483.54, ALogP 4.44, HBA 8, HBD 2, PSA 116.76, QED 0.34
Compound (SMILES): CC1(C)C(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: AECTUDIMXRACDO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 223.66, ALogP 2.24, HBA 2, HBD 0, PSA 37.38, QED 0.54
Compound (SMILES): CC1(C)C(=O)N(Cc2ccccc2)C1=O
InChIKey: LGZSEGMYAOALQU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 203.24, ALogP 1.58, HBA 2, HBD 0, PSA 37.38, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(Br)cc1)C(C)(C)C
InChIKey: BUXZHPPMFKNUOP-RKVFUFCESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 709.68, ALogP 4.58, HBA 7, HBD 5, PSA 140.23, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(Br)cc1)C(C)(C)C
InChIKey: BUXZHPPMFKNUOP-LCNNHFSHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 709.68, ALogP 4.58, HBA 7, HBD 5, PSA 140.23, QED 0.16
Compound (SMILES): Cc1cc(Cl)cc2c1NC(=O)/C2=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GHCLWQROWPRZIK-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.83, ALogP 2.7, HBA 4, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): C/C(Nc1ccc(S(N)(=O)=O)cc1)=C1/C(=O)Nc2ccc(Cl)cc21
InChIKey: ONVJWTCYZZHCFH-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.83, ALogP 2.78, 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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 401.55, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCCCC2)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: VPMYZHYMFWSGAZ-BNNBOEQISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 515.6, ALogP 2.74, HBA 9, HBD 2, PSA 122.6, QED 0.43
Compound (SMILES): CN(N)/C(N)=N\CCC[C@H](N)C(=O)O
InChIKey: NYMOVOAEBZXUSZ-YFKPBYRVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Binding affinity to truncated iNOS construct (1-490) by spectral assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 203.25, ALogP -1.7, HBA 4, HBD 4, PSA 130.96, QED 0.14
Compound (SMILES): FCCOc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1
InChIKey: RGBHOSATWXCXSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): CC(=O)O.CN/N=C(\N)NCCC[C@H](N)C(=O)O
InChIKey: VHLPDZBPFLUWAN-JEDNCBNOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Binding affinity to truncated iNOS construct (1-490) by spectral assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 203.25, ALogP -1.78, HBA 4, HBD 5, PSA 125.76, QED 0.15
Compound (SMILES): Brc1cccc(N2CCN(Cc3cnn4ccccc34)CC2)n1
InChIKey: RMXWGHDSQFWKHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 372.27, ALogP 2.81, HBA 5, HBD 0, PSA 36.67, QED 0.66
Compound (SMILES): O=c1sc2ccccc2n1CCCCCCN1CCN(C2CCCCC2)CC1
InChIKey: UZTWFCZMLAYKQA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 401.62, ALogP 4.57, HBA 5, HBD 0, PSA 28.48, QED 0.61
Compound (SMILES): CNC(=O)N1CCOc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc21
InChIKey: AICPYPMTMVSQBW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.42, ALogP 3.58, HBA 6, HBD 1, PSA 82.15, QED 0.73
Compound (SMILES): O=c1oc2ccccc2n1CCCCCCN1CCN(C2CCCCC2)CC1
InChIKey: WPZCHALBHCESQX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 385.55, ALogP 4.11, HBA 5, HBD 0, PSA 41.62, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3)c2cc1OC
InChIKey: CXDZGSNFZYGQSZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 381.39, ALogP 3.32, HBA 6, HBD 1, PSA 96.14, QED 0.74
Compound (SMILES): COc1cc2ncnc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC
InChIKey: CGYFTXHGLOCTTK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.93, ALogP 6.5, HBA 6, HBD 1, PSA 82.57, QED 0.3
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c2cc1OC
InChIKey: URNZQWJPYZWUDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 450.49, ALogP 6.45, HBA 5, HBD 1, PSA 69.68, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)nn2)cc1
InChIKey: PVTFHJJTSORNQP-OMRVPHBLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 668.68, ALogP 3.8, HBA 12, HBD 1, PSA 179, QED 0.17
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: SJIOLEJMBXAEAX-AANPDWTMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
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: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.248 nM (pChEMBL 9.609999656677246)
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), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.172 nM (pChEMBL 9.760000228881836)
Descriptors: MW 618.71, ALogP 3.14, HBA 6, HBD 5, PSA 162.06, QED 0.19
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(F)cc1)C(C)(C)C
InChIKey: MLFVLWOMBNNEOY-LCNNHFSHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 648.78, ALogP 3.96, HBA 7, HBD 5, PSA 140.23, QED 0.18
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(Cl)cc1)C(C)(C)C
InChIKey: KGUWFJGQRJXFLG-LCNNHFSHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 665.23, ALogP 4.47, HBA 7, HBD 5, PSA 140.23, QED 0.17
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.79, ALogP 1.76, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): C/C(Nc1ccc(S(N)(=O)=O)cc1)=C1/C(=O)Nc2ccccc21
InChIKey: ZQAZHQLWCKQXTD-GDNBJRDFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 329.38, ALogP 2.13, HBA 4, HBD 3, PSA 101.29, QED 0.75
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 expressed in HEK293 cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 478.54, ALogP 4.57, HBA 7, HBD 0, PSA 99.88, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: PWGAHYYSCYXLLY-LCYFTJDESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 315.35, ALogP 1.74, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): Fc1cccc(N2CCN(Cc3cnn4ccccc34)CC2)n1
InChIKey: PWOUQMPSBBVTMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 311.36, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): O=c1sc2ccccc2n1CCCCCN1CCN(C2CCCCC2)CC1
InChIKey: YQBLPRIQIPGWFI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.59, ALogP 4.18, HBA 5, HBD 0, PSA 28.48, QED 0.67
Compound (SMILES): O=c1sc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIKey: ZACKDLLCPUTVQK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 373.57, ALogP 3.79, HBA 5, HBD 0, PSA 28.48, QED 0.72
Compound (SMILES): O=c1oc2ccccc2n1CCCCCN1CCN(C2CCCCC2)CC1
InChIKey: IKXKGNKEODNFRB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 10.55 nM (pChEMBL 7.980000019073486)
Descriptors: MW 371.53, ALogP 3.72, HBA 5, HBD 0, PSA 41.62, QED 0.7
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3cccc(Cl)c3)c2cc1OC
InChIKey: LXBUSRPKZONHPE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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: 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 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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 491.93, ALogP 6.13, HBA 6, HBD 1, PSA 82.15, QED 0.36
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cccc(OCc4ccccc4)c23)C1(C)C
InChIKey: QFMHNGZEDPTVME-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: NQMALPHSGCCASJ-UHZRXMQZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 540.51, ALogP -0.54, HBA 14, HBD 1, PSA 205.3, QED 0.35
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: ZPJZSTKOPDWFIV-CCHDLNLLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 842.79, ALogP -0.62, HBA 22, HBD 1, PSA 302.66, QED 0.18
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: OQSUEVFKDJXJHM-ZGJYDULXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 553.55, ALogP -0.58, HBA 13, HBD 2, PSA 208.1, QED 0.31
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 427.44, ALogP 3.03, HBA 8, HBD 2, PSA 116.76, QED 0.44
Compound (SMILES): Cc1cc(O)cc(O)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: SGYUWRWFTZOXFP-MYOMABOUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 779.89, ALogP 3.62, HBA 9, HBD 7, PSA 220.62, QED 0.08
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccccc1)C(C)(C)C
InChIKey: INKLVFYPJAFQSP-LCNNHFSHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 630.79, ALogP 3.82, HBA 7, HBD 5, PSA 140.23, QED 0.18
Compound (SMILES): Cc1cccc2c1NC(=O)/C2=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FDKGWFPRLJIXJY-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 2.05, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): COc1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: JDCNVHIMGRHJQB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 346.37, ALogP 1.11, HBA 6, HBD 3, PSA 122.88, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: BRQIZRLRULPMKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 316.34, ALogP 1.1, HBA 5, HBD 3, PSA 113.65, QED 0.74
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCC(=O)CC2)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: LUYBVXOQKFLGIX-QCBONVKISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 529.59, ALogP 1.92, HBA 10, HBD 2, PSA 139.67, QED 0.41
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCOCC2)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: TZBFSVORPHJWBW-DROVPKGLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 517.58, ALogP 1.58, HBA 10, HBD 2, PSA 131.83, QED 0.42
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(C(N)=O)cc34)ccc12
InChIKey: XZDKAVSSXNBWNJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 387.4, ALogP 3.39, HBA 5, HBD 2, PSA 117.53, QED 0.54
Compound (SMILES): CCC(COc1nc(N)nc2[nH]cnc12)(OC)OC
InChIKey: MPBVBIVNCLMTGQ-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: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.29, ALogP 0.71, HBA 7, HBD 2, PSA 108.17, QED 0.74
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(CCCN(C)C)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: XBBHCNMUMLCMNO-LYLYLSJDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 588.74, ALogP 3.3, HBA 10, HBD 2, PSA 125.84, QED 0.32
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCCN(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: YDFKITVDFUHUQY-DATHZOKXSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 546.66, ALogP 2.14, HBA 10, HBD 2, PSA 125.84, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3cccc(C)c3)c2cc1OC
InChIKey: OQKMFDJSKWESCR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.51, ALogP 5.78, HBA 6, HBD 1, PSA 82.15, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(C)cc3)c2cc1OC
InChIKey: YULUVWHIOGBTPX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 471.51, ALogP 5.78, HBA 6, HBD 1, PSA 82.15, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccccc3C)c2cc1OC
InChIKey: MQRYORPEARKGSY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.51, ALogP 5.78, HBA 6, HBD 1, PSA 82.15, QED 0.4
Compound (SMILES): COc1cccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c12
InChIKey: JKHZPISEYADUGI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 369.51, ALogP 4.94, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: SJIOLEJMBXAEAX-CDJZJNNCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): COc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIKey: JWKATRJTLFUZFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 369.51, ALogP 4.94, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: SJIOLEJMBXAEAX-QMCAAQAGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(C)=O)C[C@H](C)[C@@H]1CCC(=O)[C@@]21C
InChIKey: VWBKXLDATRBPOE-VICSMPQUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 306.36, ALogP 2.04, HBA 5, HBD 0, PSA 69.67, QED 0.55
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)[C@@]2(C)O
InChIKey: IRPFOXRBPHCCTG-JISBIHODSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 280.32, ALogP 1.34, HBA 5, HBD 1, PSA 72.83, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: JTIFBCHFPVQSEH-MNFIMQGSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 681.63, ALogP 3.8, HBA 7, HBD 5, PSA 140.23, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: CBXVHMLTAMBOAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 330.37, ALogP 1.41, HBA 5, HBD 3, PSA 113.65, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(O)cc32)cc1
InChIKey: SHUDBWHXTHKHBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 332.34, ALogP 0.81, HBA 6, HBD 4, PSA 133.88, QED 0.49
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCC(N3CCCCC3)CC2)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: OOJBUNAJTSWSMJ-XBMOYTETSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 598.74, ALogP 3.2, HBA 10, HBD 2, PSA 125.84, QED 0.36