lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)NCC(C)(F)F)C2
InChIKey: IRGGXYIIIARJBD-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.92, ALogP 3.78, HBA 7, HBD 2, PSA 111.19, QED 0.5
Compound (SMILES): CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(O)cc13
InChIKey: AVDWHTCJIXKWKF-BHIFYINESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa-opioid receptor expressed in CHO cells assessed as inhibition of U69593-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 341.5, ALogP 4.02, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc4c(c2)[C@@]25CCCC[C@@]2(OC)[C@@H](C4)N(CC2CCC2)CC5)cc13
InChIKey: OHXOHFFJLNRYPZ-YWQRWGLESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa-opioid receptor expressed in CHO cells assessed as inhibition of U69593-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 849.21, ALogP 10.57, HBA 8, HBD 0, PSA 77.54, QED 0.09
Compound (SMILES): CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OC(=O)CCCCCCCCC(=O)OCc2ccccc2)cc13
InChIKey: OVPROZAAWKHKOP-GFMHJGOASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa-opioid receptor expressed in CHO cells assessed as inhibition of U69593-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 615.86, ALogP 8.08, HBA 6, HBD 0, PSA 65.07, QED 0.11
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@@]6(OC)[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: SBPDOXVIBVEBTB-UEIGNXNKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa-opioid receptor expressed in CHO cells assessed as inhibition of U69593-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 835.09, ALogP 7.86, HBA 10, HBD 1, PSA 114.84, QED 0.08
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: GPYPKJSWTUPINZ-MXCPSUOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa-opioid receptor expressed in CHO cells assessed as inhibition of U69593-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 805.16, ALogP 10.15, HBA 7, HBD 1, PSA 79.31, QED 0.11
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@@]6(O)[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: ZBRHLKCYFJFMJO-XYIWGVFMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa-opioid receptor expressed in CHO cells assessed as inhibition of U69593-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 821.07, ALogP 7.2, HBA 10, HBD 2, PSA 125.84, QED 0.08
Compound (SMILES): O=C(CCCCCCCCC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: GAWCJLWAXWTECZ-LGHBVLBESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta-opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 873.29, ALogP 11.54, HBA 8, HBD 2, PSA 90.46, QED 0.12
Compound (SMILES): c1c2c(cc3sc(NCCCCCCCCCCNc4nc5cc6c(cc5s4)C[C@@H]4[C@@H]5CCCC[C@]65CCN4CC4CC4)nc13)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CC1
InChIKey: SLOSFYPEJDBLJU-NPFDHJKDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 845.32, ALogP 12.49, HBA 8, HBD 2, PSA 56.32, QED 0.1
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52I)c2ccccn2)CC1
InChIKey: YTOGOMGUCNEXIR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of adrenergic Alpha-1B receptor
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 568.46, ALogP 3.17, HBA 5, HBD 0, PSA 48.91, QED 0.38
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12C3C4C1C1C2C3C41I
InChIKey: IUEHDTRLKKNLDW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of adrenergic Alpha-1B receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 554.43, ALogP 2.87, HBA 5, HBD 1, PSA 59.91, QED 0.44
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VJUPMOPLUQHMLE-UUOKFMHZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.14, ALogP -1.22, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): ClC(Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: VXPRLPJXOGZRAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant c-Abl by filter-binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.05, ALogP 4.97, HBA 8, HBD 1, PSA 68.1, QED 0.2
Compound (SMILES): Clc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: UWCATRMYQSEPKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl kinase using [gamma-32P]ATP as substrate by filter binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 529.5, ALogP 5.63, HBA 8, HBD 1, PSA 68.1, QED 0.17
Compound (SMILES): Fc1ccc(CNc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: CPDSRMMNSWFLRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant c-Abl by filter-binding assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 527.07, ALogP 4.98, HBA 8, HBD 1, PSA 68.1, QED 0.18
Compound (SMILES): CCCNc1nc(SCCN2CCOCC2)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: HTFHYSFOWXMDLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 461.04, ALogP 4.05, HBA 8, HBD 1, PSA 68.1, QED 0.28
Compound (SMILES): Clc1ccc(C(Cl)Cn2ncc3c(NCc4ccncc4)ncnc32)cc1
InChIKey: LHXWTIIFWARQLP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 399.29, ALogP 4.47, HBA 6, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RSKJGGLMXZWIBS-HAPMLZQOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 992.16, ALogP -1.59, HBA 10, HBD 15, PSA 386.38, QED 0.04
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RSKJGGLMXZWIBS-TXWRWGCCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 992.16, ALogP -1.59, HBA 10, HBD 15, PSA 386.38, QED 0.04
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: XLIZDMWIBNVIPS-BUHFOSPRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 281.3, ALogP 0.64, HBA 7, HBD 4, PSA 165.6, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: RGUGRLMTFNHYLE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 328.37, ALogP 3.86, HBA 5, HBD 0, PSA 64.84, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: QMBCKMBMGKATJW-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 328.37, ALogP 3.86, HBA 5, HBD 0, PSA 64.84, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: ZDRRWJXUUKAASS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 328.37, ALogP 3.86, HBA 5, HBD 0, PSA 64.84, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(OCCN3CCCC3)cc2)c([N+](=O)[O-])c1
InChIKey: MGVFPATWPRNDGL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.37, ALogP 3.77, HBA 7, HBD 0, PSA 107.98, QED 0.51
Compound (SMILES): c1ccc(Oc2ccc(OCCN3CCCC3)cc2)nc1
InChIKey: QUOCCWRYMRTUAC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 284.36, ALogP 3.35, HBA 4, HBD 0, PSA 34.59, QED 0.81
Compound (SMILES): c1cc(Oc2ccc(OCCN3CCCC3)cc2)ccn1
InChIKey: JSABXXGQYHRWID-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 284.36, ALogP 3.35, HBA 4, HBD 0, PSA 34.59, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: VPIWKKRPOSAHRA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.46, ALogP 3.36, HBA 5, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: WAYSMGBZMUGBIQ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.46, ALogP 3.36, HBA 5, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: IXJGVCBAVZVSPL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.46, ALogP 3.36, HBA 5, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2ccc(OCCN3CCCC3)cc2)c([N+](=O)[O-])c1
InChIKey: FEFBYPFLQSSWCD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.46, ALogP 3.27, HBA 7, HBD 0, PSA 98.98, QED 0.49
Compound (SMILES): c1cnc(Oc2ccc(OCCN3CCCC3)cc2)cn1
InChIKey: DCUHXHDPMHYMCG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 285.35, ALogP 2.74, HBA 5, HBD 0, PSA 47.48, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cccnc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: NOUAQKRFJDKMJW-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.36, ALogP 3.26, HBA 6, HBD 0, PSA 77.73, QED 0.57
Compound (SMILES): FC(F)(F)c1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: MPJYOPKKQPYVHK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 351.37, ALogP 4.97, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: GZMOHFLTIPOQHH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 351.37, ALogP 4.97, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: FCWXIFIYEQGEEH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 351.37, ALogP 4.97, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): Fc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: JGIAAMGVHURZSQ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.36, ALogP 4.09, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Clc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: XDAYKTNCSZYIQT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 317.82, ALogP 4.61, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Brc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: HFGGOKLWANRQQD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.27, ALogP 4.72, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): Nc1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: DIGLKJKJXYQDDO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.39, ALogP 3.54, HBA 4, HBD 1, PSA 47.72, QED 0.83
Compound (SMILES): Nc1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: MIFWSCRZWBRZSY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 298.39, ALogP 3.54, HBA 4, HBD 1, PSA 47.72, QED 0.83
Compound (SMILES): Nc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: QXNKKAWIRPNWSY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 298.39, ALogP 3.54, HBA 4, HBD 1, PSA 47.72, QED 0.83
Compound (SMILES): CS(=O)(=O)N(c1ccccc1Oc1ccc(OCCN2CCCC2)cc1)S(C)(=O)=O
InChIKey: WPWIDUSGQRGIMF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 2.68, HBA 7, HBD 0, PSA 93.22, QED 0.58
Compound (SMILES): CS(=O)(=O)N(c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1)S(C)(=O)=O
InChIKey: AEAGCPUXHQCXSC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 2.68, HBA 7, HBD 0, PSA 93.22, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: UVBPJCVBBCXOGG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 376.48, ALogP 3.33, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): CN(c1ccccc1Oc1ccc(OCCN2CCCC2)cc1)S(C)(=O)=O
InChIKey: NJRWCOYNVWNLFS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.51, ALogP 3.35, HBA 5, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: XTRUQJBVQBUKSQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.52, ALogP 2.75, HBA 9, HBD 0, PSA 116.51, QED 0.55
Compound (SMILES): CCOc1cccc2cc(-c3ccccc3)c(=O)oc12
InChIKey: JWPFCIXQOFVAHQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.3, ALogP 3.86, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCOc1cccc2cc(-c3ccc(OC)cc3)c(=O)oc12
InChIKey: MZYDUIAIVPQMQY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 296.32, ALogP 3.87, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1ccccc1
InChIKey: URQVILQIFIJNLS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1F
InChIKey: KAYILIDZNSBIOB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 432.32, ALogP 5.82, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2C)cc1
InChIKey: HDZWIFIVSXGBEY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.35, ALogP 5.39, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1
InChIKey: XTXMTBWPTJUGRV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.33, ALogP 5.68, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C#N)cc2Cl)cc1
InChIKey: FGWIQWCSFPANHU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 339.78, ALogP 4.59, HBA 3, HBD 1, PSA 70.32, QED 0.81
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C#N)cc2Br)cc1
InChIKey: VIXBOSFBBFQKIJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.23, ALogP 4.69, HBA 3, HBD 1, PSA 70.32, QED 0.76
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C#N)c3ccccc23)cc1
InChIKey: XXLJKNIPVFEZHE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 355.39, ALogP 5.09, HBA 3, HBD 1, PSA 70.32, QED 0.65
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)c3ccccc23)cc1
InChIKey: IUINAKSQPMKJJM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 398.38, ALogP 6.23, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: KJKPJGXGFQYFKV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 383.75, ALogP 5.13, HBA 3, HBD 1, PSA 59.42, QED 0.73
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ncc(Br)cn2)cc1
InChIKey: USGBHZYCIIHVDP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 361.19, ALogP 3.61, HBA 4, HBD 1, PSA 72.31, QED 0.82
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2nccnc2C#N)cc1
InChIKey: QPIICQXBXFBNLV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 2487 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.31, ALogP 2.72, HBA 5, HBD 1, PSA 96.1, QED 0.85
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2nccc3ccccc23)cc1
InChIKey: HKFFRSRBKJXQHI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 331.37, ALogP 4.61, HBA 3, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3ccccc32)cc1
InChIKey: PWKDPFKRLIKHTE-UUSAFJCLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 320.39, ALogP 4.33, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CC#CC(c1ccc(OCc2ccccc2)cc1)C1OC(=O)NC1=O
InChIKey: NANAVBKZZAPDSA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 4399 nM (pChEMBL 5.360000133514404)
Descriptors: MW 335.36, ALogP 3.01, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OC2CCCc3nc(-c4ccc(C)cc4)sc32)cc1
InChIKey: RDGSLINMZIQBIF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 431.56, ALogP 6.16, HBA 4, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OC2CCCC2)cc1
InChIKey: SPFDBRKOJGXYJM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 272.34, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CC#C[C@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@@H]1C(=O)O
InChIKey: KWFJLSULJSAXSS-DNVCBOLYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 3435 nM (pChEMBL 5.460000038146973)
Descriptors: MW 394.78, ALogP 5.52, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC#C[C@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@H]1C(=O)O
InChIKey: KWFJLSULJSAXSS-HNAYVOBHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.78, ALogP 5.52, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC#CC(c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1)C1OC(=O)NC1=O
InChIKey: IEYUZLGWSIHESL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 455.33, ALogP 4.84, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): CC#C[C@H](c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1)[C@H]1OC(=O)NC1=O
InChIKey: IEYUZLGWSIHESL-RHSMWYFYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 2414 nM (pChEMBL 5.619999885559082)
Descriptors: MW 455.33, ALogP 4.84, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): CC#C[C@@H](c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1)[C@H]1OC(=O)NC1=O
InChIKey: IEYUZLGWSIHESL-WMLDXEAASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.33, ALogP 4.84, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: KOPYHSKMDVXZJU-KAYWLYCHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 preincubated for 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1
InChIKey: SLOODFDSRINSMM-JWQCQUIFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 preincubated for 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.7, ALogP 2.96, HBA 5, HBD 3, PSA 107.61, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNCC(C)(C)C)ccc32)cc1
InChIKey: DPOWGCZOKVGFCN-CLJLJLNGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 preincubated for 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 540.73, ALogP 3.2, HBA 5, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2CC3(CCc4ccccc43)N=C12
InChIKey: YAQRTUXYVQSHDL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by voltage-clamp electrophysiology
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 487.61, ALogP 5.02, HBA 5, HBD 0, PSA 53.73, QED 0.4
Compound (SMILES): Nc1cccc(-c2cccnc2)c1
InChIKey: YTJQJGKMRLQBJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 363000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 170.22, ALogP 2.33, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4cccc(C(C)(C)C)c4)nc3c2)ccn1
InChIKey: RYHZIAYZFQPDIY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.48, ALogP 5.42, HBA 6, HBD 2, PSA 89.28, QED 0.45
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: ONHAZCJPHPIFHW-ZDUSSCGKSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of RAR beta (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 458.42, ALogP 4.52, HBA 6, HBD 2, PSA 106.98, QED 0.49
Compound (SMILES): C[C@@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccc(F)cc1
InChIKey: OJEQIOOQKHUSKG-CRAIPNDOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.47, ALogP 3.98, HBA 3, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: UPZGABGQGJFIDG-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 448.54, ALogP 4.69, HBA 3, HBD 1, PSA 62.54, QED 0.62
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Br)cc4)nc3c2)ccn1
InChIKey: MZCRQBOVCGGSLE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.27, ALogP 4.88, HBA 6, HBD 2, PSA 89.28, QED 0.46
Compound (SMILES): CCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3o2)cc1
InChIKey: CWVHILKBNYAQET-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 388.43, ALogP 4.68, HBA 6, HBD 2, PSA 89.28, QED 0.5
Compound (SMILES): CC(C)c1cccc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3o2)c1
InChIKey: OCLUDSMFDMYTMT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.43, ALogP 4.98, HBA 6, HBD 2, PSA 103.27, QED 0.48
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4cccc(C(C)(C)C)c4)nc3c2)ccn1
InChIKey: DEMQDHKKFPZYCI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 432.55, ALogP 5.88, HBA 6, HBD 2, PSA 76.14, QED 0.41
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(Br)cc4)nc3c2)ccn1
InChIKey: ZRRFUDDSSHZCBP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.34, ALogP 5.35, HBA 6, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(C(C)C)cc4)nc3c2)ccn1
InChIKey: RMQLQVJFCNMQCX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.52, ALogP 5.71, HBA 6, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): CC(C)(C)c1cccc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3s2)c1
InChIKey: PFBMPRTYJZBTQO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.52, ALogP 5.62, HBA 6, HBD 2, PSA 90.13, QED 0.44
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(Oc2ccc3sc(Nc4ccc(Br)cc4)nc3c2)ccn1
InChIKey: UZONSGZZWFYFQC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 554.47, ALogP 5.05, HBA 8, HBD 2, PSA 88.61, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCCCCO[N+](=O)[O-])cc1
InChIKey: JUGWLMZZNPHMLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by CO2 hydration assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 318.31, ALogP 0.48, HBA 7, HBD 1, PSA 138.83, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2ccc(CO[N+](=O)[O-])cc2)cc1
InChIKey: MCDXWABKFCECMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by CO2 hydration assay
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 366.35, ALogP 1.4, HBA 7, HBD 1, PSA 138.83, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: WGWRQZCFJUOFIR-VZUCSPMQSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by CO2 hydration assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 494.48, ALogP 2.11, HBA 10, HBD 1, PSA 174.36, QED 0.11
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: JMUJIEXVYMRWPU-CSKARUKUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by CO2 hydration assay
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 657.66, ALogP 1.76, HBA 15, HBD 2, PSA 246.31, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(C(=O)OCCCCO[N+](=O)[O-])cc2)s1
InChIKey: OCFUQFUKHCFTNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by CO2 hydration assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 481.49, ALogP 0.13, HBA 12, HBD 2, PSA 210.78, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: QDSGUMZSKDGHAJ-VZUCSPMQSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by CO2 hydration assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 657.66, ALogP 1.76, HBA 15, HBD 2, PSA 246.31, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: USKFDRXEOZVGAS-XYOKQWHBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by CO2 hydration assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 522.53, ALogP 2.43, HBA 10, HBD 1, PSA 174.36, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCO[N+](=O)[O-])cc1
InChIKey: FXJVYPSCKJAICG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by CO2 hydration assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 276.27, ALogP 0.31, HBA 6, HBD 1, PSA 121.76, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCO[N+](=O)[O-])cc1
InChIKey: ODJCADAZZYXNED-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by CO2 hydration assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 290.3, ALogP 0.7, HBA 6, HBD 1, PSA 121.76, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCCO[N+](=O)[O-])cc1
InChIKey: BSCGCFHOYAYWGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by CO2 hydration assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 304.32, ALogP 1.09, HBA 6, HBD 1, PSA 121.76, QED 0.41
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIKey: SDPOAFSISKXZLC-XMHGGMMESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 564.69, ALogP 6.53, HBA 5, HBD 3, PSA 113.32, QED 0.21
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: APOZPXDYEILLTC-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to human prostanoid DP receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.46, ALogP 3.28, HBA 3, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): CN(C(=O)Cc1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: GQXDJHYRFLVFCI-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 394.45, ALogP 3.42, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: QYRBBRRASAPCLC-LJQANCHMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 434.51, ALogP 4.3, HBA 3, HBD 1, PSA 62.54, QED 0.65
Compound (SMILES): Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIKey: LCPOJFADYAPLKQ-LFIBNONCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 553.66, ALogP 6.73, HBA 5, HBD 3, PSA 113.57, QED 0.21
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1
InChIKey: KDOSMMYSHYZFQE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2J6
Assay: Binding affinity to mouse CRTh2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.39, ALogP 3.94, HBA 4, HBD 1, PSA 80.67, QED 0.79
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(NC(C)CCCC(C)(C)O)n2)n[nH]1.Cl
InChIKey: DXVATYHPJJPMIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 356.47, ALogP 3.78, HBA 6, HBD 4, PSA 109.65, QED 0.57
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(N[C@@H](C)CCCC(C)(C)O)n2)n[nH]1
InChIKey: XHHRGYCOEVNAKV-ZDUSSCGKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 356.47, ALogP 3.78, HBA 6, HBD 4, PSA 109.65, QED 0.57
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: QPGIWMWTJYDFOF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1
InChIKey: SUNXHXDJOIXABJ-NSHDSACASA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 105 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.36, ALogP 4.18, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2F)n[nH]1
InChIKey: HIHOEGPXVVKJPP-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.35, ALogP 3.57, HBA 6, HBD 3, PSA 102.31, QED 0.65
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: VULDVDPDFZYFND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 449.38, ALogP 4.25, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): COc1ccccc1C1CCN(Cc2nc3ccccc3n2C)CC1
InChIKey: MJDLYRJRCRLNGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 335.45, ALogP 3.96, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LGYDZXNSSLRFJS-IOQQVAQYSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1121.45
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: KCRWCGKTNLNFIB-VUHFQLKMSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1407.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccc(Cn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LTYNUDPVHSUIDC-NNNHTHRLSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1037.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCc4ccc(CCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: PTJLGMSXZVHPLT-YOWKDGLNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1065.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCc4ccc(CCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: VMPRMTGUXGJSDU-NYNABKOLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1093.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCc4ccc(CCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: XUJBBGGQDAEVAD-OUTAGPEDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1177.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCc4ccc(CCCCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: FWTZPMKUVKJWFQ-UCZYUNLQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1233.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: WPLLBQSMIJWPPJ-LGDBJAKBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1101.46