lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccccc1/C=C/Cc1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: PEXWYCRWRXGYBH-XIFKOZHTSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.53, ALogP 4.52, HBA 4, HBD 1, PSA 63.24, QED 0.58
Compound (SMILES): COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)O)cc1
InChIKey: UIMOCAMZLBHNCQ-CTLAPNPFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.35, ALogP 4.05, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): CCCCc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1
InChIKey: KJIBUWZGIDVJIY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.54, ALogP 6.7, HBA 4, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)cc1
InChIKey: FILFMHYETWZKSH-GLDNGRHFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 439.56, ALogP 4.53, HBA 5, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): COc1ccc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)cc1
InChIKey: FOWNATDGGRVFPX-QUUIIRRUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 439.56, ALogP 4.53, HBA 5, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): COc1cc(/C=C/Cc2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1
InChIKey: UZOKLIQHROZOQA-GUNRCEPCSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 400.47, ALogP 5.63, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): COc1cc(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCc1ccccc1
InChIKey: LLYRAKUTPUBVDD-REFRTJCBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 545.68, ALogP 6.11, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): Cc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c(C)c1
InChIKey: RLGFIENPFFPLBF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.48, ALogP 5.98, HBA 4, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)N4CCNCC4)c3)nnc2c1
InChIKey: OIWCCBCIMSSCLH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 488.62, ALogP 3.95, HBA 7, HBD 2, PSA 100.11, QED 0.44
Compound (SMILES): Cc1ccc(C)c(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1
InChIKey: PALCXSSPRKLOQR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.48, ALogP 5.98, HBA 4, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): COc1ccc(OC)c(C(=O)/C=C/c2cccc3ccccc23)c1
InChIKey: FNHCTIJEXFJOKI-ZRDIBKRKSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTPA-mediated pNPP hydrolysis
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 318.37, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(N)(=O)=O)c3)nnc2c1
InChIKey: SPIJTKBVKZDMNI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.51, ALogP 4.01, HBA 6, HBD 2, PSA 110.86, QED 0.52
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccccn3)nnc2c1
InChIKey: BFOXYBNJTXZFPU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.42, ALogP 4.76, HBA 5, HBD 1, PSA 63.59, QED 0.58
Compound (SMILES): COc1ccc(OC)c(C(=O)/C=C/c2ccc3ccccc3c2)c1
InChIKey: QKWBRSNEHBMVCF-DHZHZOJOSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTPA-mediated pNPP hydrolysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 318.37, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): CCc1ccccc1N/C(=N\C#N)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O
InChIKey: NTWHZYBSKKHULS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 421.91, ALogP 3.22, HBA 5, HBD 3, PSA 117.82, QED 0.3
Compound (SMILES): CC(C)c1ccccc1N/C(=N\C#N)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O
InChIKey: MJYWNWXBXOJFTD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 7289 nM (pChEMBL 5.139999866485596)
Descriptors: MW 435.94, ALogP 3.78, HBA 5, HBD 3, PSA 117.82, QED 0.28
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccncc3)nnc2c1
InChIKey: ZJQVYURHZFRKLA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.42, ALogP 4.76, HBA 5, HBD 1, PSA 63.59, QED 0.58
Compound (SMILES): CC(=O)Nc1nnc2cc(-c3c(C)cccc3C)cc(C)c2n1
InChIKey: KVHBEIUIQQKMED-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.37, ALogP 3.58, HBA 4, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): O=C(O)Cc1ccc(OCc2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: JHDUFKJHBFYHOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.83, ALogP 6.32, HBA 6, HBD 2, PSA 110.89, QED 0.2
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: LAAKMOGOHZFUOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.36, ALogP 5.75, HBA 5, HBD 2, PSA 101.66, QED 0.28
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1OC
InChIKey: VOCWKGFFNOMSGD-DHZHZOJOSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTPA-mediated pNPP hydrolysis
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 318.37, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: DXMIYIOTJIKIJV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.33, ALogP 5.82, HBA 5, HBD 2, PSA 101.66, QED 0.3
Compound (SMILES): Cc1cc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: ZMAOAJYZTZDQLX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.39, ALogP 5.9, HBA 6, HBD 2, PSA 110.89, QED 0.24
Compound (SMILES): CCN(CC)CCOc1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1
InChIKey: FIHAXQZQWYILHF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.61, ALogP 6.08, HBA 6, HBD 1, PSA 63.17, QED 0.33
Compound (SMILES): O=C(O)Cc1cccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIKey: HINPKGVWVQYESB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.36, ALogP 5.75, HBA 5, HBD 2, PSA 101.66, QED 0.28
Compound (SMILES): O=C(O)CCc1cccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIKey: HCDGYPYEMIZSLM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.39, ALogP 6.14, HBA 5, HBD 2, PSA 101.66, QED 0.24
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1noc(-c2ccccc2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: WURVUFQXWVINHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.39, ALogP 5.76, HBA 6, HBD 2, PSA 110.89, QED 0.25
Compound (SMILES): CC(C)c1onc(-c2cccc(CC(=O)O)c2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: VGDVHUHMEGINCY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.34, ALogP 5.21, HBA 5, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): O=C(O)Cc1cccc(-c2noc(-c3ccco3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIKey: CUTONGFQGBPDDB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.32, ALogP 5.34, HBA 6, HBD 2, PSA 114.8, QED 0.3
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCN4CCCC4)c3)nnc2c1
InChIKey: DEUUCYCGMWGKGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): CC(C)=CC(C)(C)c1c(C)cc(O)c2c(=O)c3cc(O)c(O)cc3oc12
InChIKey: BFCORSRKGHOBIS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 354.4, ALogP 4.62, HBA 5, HBD 3, PSA 90.9, QED 0.35
Compound (SMILES): Cc1ccccc1-c1onc(-c2cccc(CC(=O)O)c2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: MAJGTGCBCFNXIJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.39, ALogP 6.06, HBA 5, HBD 2, PSA 101.66, QED 0.26
Compound (SMILES): O=C(O)Cc1cccc(-c2noc(-c3ccccc3Cl)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIKey: JYAAMGHQVBAUOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.81, ALogP 6.4, HBA 5, HBD 2, PSA 101.66, QED 0.24
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O
InChIKey: CBIODTKCFBGXHU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 407.88, ALogP 2.97, HBA 5, HBD 3, PSA 117.82, QED 0.31
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc3c(cc1O)OC(C)(C)C=C3)O2
InChIKey: XPMCEWWRVJLSLM-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST (unknown origin) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 18610 nM (pChEMBL 4.730000019073486)
Descriptors: MW 422.48, ALogP 5.2, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2F)c1O
InChIKey: YSSUHDIWXJIDLC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 411.85, ALogP 2.8, HBA 5, HBD 3, PSA 117.82, QED 0.31
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O
InChIKey: XPVZCYDESBRJFA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 472.75, ALogP 3.42, HBA 5, HBD 3, PSA 117.82, QED 0.27
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)nnc2c1
InChIKey: CLYYVIUHRKFXFH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 502.64, ALogP 4.3, HBA 7, HBD 1, PSA 91.32, QED 0.44
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)c(O)cc1O
InChIKey: XLHAGJGNSIEVFB-QFIPXVFZSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitrophenylbutyrate substrate addition by microplate reader based method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.49, ALogP 5.23, HBA 6, HBD 4, PSA 107.22, QED 0.49
Compound (SMILES): CC(C)(O)CCc1c(O)cc(O)c2c1O[C@H](c1cc3c(cc1O)OC(C)(C)C=C3)CC2=O
InChIKey: YRFONVUVHGLFMJ-NRFANRHFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.49, ALogP 4.4, HBA 7, HBD 4, PSA 116.45, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2OCc2ccccc2)c1O
InChIKey: WPWBLYBMUDAPNW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 499.98, ALogP 4.24, HBA 6, HBD 3, PSA 127.05, QED 0.19
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2-c2ccccc2)c1O
InChIKey: IYZWLQHDOCJREA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 469.95, ALogP 4.32, HBA 5, HBD 3, PSA 117.82, QED 0.22
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3
InChIKey: XIWCDUHPYMOFIL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): COc1ccccc1Nc1nnc2cc(-c3c(C)cccc3C)cc(C)c2n1
InChIKey: KDWPMSHIURZDIJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.46, ALogP 5.37, HBA 5, HBD 1, PSA 59.93, QED 0.52
Compound (SMILES): Cc1cc(C2C3CCC2NC3)on1
InChIKey: KFULFWHCQIMTLB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human recombinant alpha-3-beta-4 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 9.51 nM (pChEMBL 8.020000457763672)
Descriptors: MW 178.24, ALogP 1.45, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): Cc1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1C
InChIKey: NIGDIPSNADAWNH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.48, ALogP 5.98, HBA 4, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: DNQSYCVLRVJIIH-CALCHBBNSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 627.99, ALogP 5.07, HBA 7, HBD 4, PSA 139.08, QED 0.14
Compound (SMILES): C[C@H](Nc1cc(N2CCN(C)CC2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: CUUNJFMBWBXEHO-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.52, ALogP 3.14, HBA 8, HBD 1, PSA 75, QED 0.54
Compound (SMILES): CN1CCN(c2cc(Oc3ccccc3Cl)nc(-n3cnc4ccncc43)n2)CC1
InChIKey: YVYVYJVBTLPFJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 421.89, ALogP 3.41, HBA 8, HBD 0, PSA 72.2, QED 0.5
Compound (SMILES): CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: PYXFVCFISTUSOO-HKUCOEKDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 460.74, ALogP 6.5, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2C)c1O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: SQASBIAYFZQOMN-KDURUIRLSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 563.12, ALogP 4.62, HBA 7, HBD 4, PSA 139.08, QED 0.16
Compound (SMILES): Cc1ccc(N/C(=N/C#N)Nc2ccccc2Br)c(O)c1S(=O)(=O)N(C)C
InChIKey: WEGWRFJDASFVFU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 452.33, ALogP 3.07, HBA 5, HBD 3, PSA 117.82, QED 0.28
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: BPIUYWHULQJMGZ-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 562.59, ALogP 5.34, HBA 6, HBD 1, PSA 70.83, QED 0.34
Compound (SMILES): CN1CCN(c2cc(Oc3c(F)cccc3F)nc(-n3cnc4ccncc43)n2)CC1
InChIKey: JQKAAJXARPCPBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 423.43, ALogP 3.03, HBA 8, HBD 0, PSA 72.2, QED 0.5
Compound (SMILES): CCC(CC)(NS(=O)(=O)c1c(C)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCOCC1
InChIKey: ULCDGLYZEHBIFT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 579.52, ALogP 3.95, HBA 7, HBD 4, PSA 139.08, QED 0.16
Compound (SMILES): CN(C)S(=O)(=O)c1c(F)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O
InChIKey: OTUJIXWHVZRCBM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.3, ALogP 2.91, HBA 5, HBD 3, PSA 117.82, QED 0.28
Compound (SMILES): CN1CCN(c2cc(Nc3ccccc3Cl)nc(-n3cnc4ccncc43)n2)CC1
InChIKey: YXXMGRMTBNJMGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 420.91, ALogP 3.36, HBA 8, HBD 1, PSA 75, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)c1c(C(F)(F)F)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O
InChIKey: CSVHKWZKMWYMAX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.3, ALogP 3.78, HBA 5, HBD 3, PSA 117.82, QED 0.25
Compound (SMILES): CCC(CC)(NS(=O)(=O)c1cccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCOCC1
InChIKey: GULGFHPSYNQMBP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 565.49, ALogP 3.64, HBA 7, HBD 4, PSA 139.08, QED 0.16
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@H](Nc1cc(N2CC[C@@H](O)C2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: DFOZPRDJHFPHHA-DOTOQJQBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 401.47, ALogP 2.95, HBA 8, HBD 2, PSA 91.99, QED 0.53
Compound (SMILES): C[C@H](Nc1ccnc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: YBUYQRWPWRYTQG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 316.37, ALogP 3.38, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): C[C@H](Nc1ccnc(-n2cnc3ccncc32)n1)c1ccc(F)cc1
InChIKey: PPOFTHNFMSSOFB-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 334.36, ALogP 3.52, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): C[C@H](Nc1cc(-c2ccoc2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: JGJPJLWZMJEYPN-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.43, ALogP 4.64, HBA 7, HBD 1, PSA 81.66, QED 0.48
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN(C)C)cc2)CC3)cc1
InChIKey: PCNAVRSNEWRPLH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 520.56, ALogP 5.83, HBA 5, HBD 0, PSA 50.6, QED 0.32
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3COC(=O)C3=CC[C@@H]12
InChIKey: UMUMRNRVJNFLPT-SLEUVZQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 234.34, ALogP 3.32, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): C[C@H](Nc1ccnc(-n2cnc3ccncc32)n1)c1ccc(Cl)cc1
InChIKey: YHZMGOWCNDVVNF-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 350.81, ALogP 4.04, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): C[C@@H](c1ccccc1)N(C)c1ccnc(-n2cnc3ccncc32)n1
InChIKey: RPNBQKNVAGTSGA-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.4, ALogP 3.41, HBA 6, HBD 0, PSA 59.73, QED 0.57
Compound (SMILES): C[C@H](Nc1cc(-c2ccc(N(C)C)cc2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: CMXVRFDAZVLFOZ-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.54, ALogP 5.12, HBA 7, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): c1ccc(CNc2ccnc(-n3cnc4ccncc43)n2)cc1
InChIKey: HLJFSZSPYMQRSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 2.82, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): C[C@H](Nc1cc(-c2cccc(N(C)C)c2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: HQMGONANONWPGR-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 435.54, ALogP 5.12, HBA 7, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): c1ccc2c(c1)CCC[C@@H]2Nc1ccnc(-n2cnc3ccncc32)n1
InChIKey: AHSJRZNMESAIKM-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 7218 nM (pChEMBL 5.139999866485596)
Descriptors: MW 342.41, ALogP 3.7, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): C[C@H](Nc1ccnc(-n2cnc3cnccc32)n1)c1ccccc1
InChIKey: GVGRBYMMMDPTET-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 316.37, ALogP 3.38, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(N[C@@H](C)c3ccccc3)nc(-n3cnc4ccncc43)n2)cc1OC
InChIKey: QRAUCOBDQSCEDZ-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.52, ALogP 5.07, HBA 8, HBD 1, PSA 86.98, QED 0.37
Compound (SMILES): C[C@@H](Nc1nccc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: ONPQTJONKMRPSA-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 316.37, ALogP 3.38, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): C[C@H](Nc1ccnc(-n2ccc3ccncc32)n1)c1ccccc1
InChIKey: CFUFAGYYVDZNEY-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 3.99, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): C[C@H](Nc1cc(-c2cnn(C)c2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: MRSNJDJDIJAPCO-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 396.46, ALogP 3.78, HBA 8, HBD 1, PSA 86.34, QED 0.49
Compound (SMILES): Cc1nc2ccncc2n1-c1nccc(N[C@@H](C)c2ccccc2)n1
InChIKey: ULUXLMLAWYUOPB-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.4, ALogP 3.69, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): C[C@H](Nc1cc(-c2ccc(C#N)cc2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: JMSLZSBXJWSFBI-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.48, ALogP 4.92, HBA 7, HBD 1, PSA 92.31, QED 0.44
Compound (SMILES): COC[C@H](C)Nc1ccnc(-n2cnc3ccc(C#N)cc32)n1
InChIKey: KAMXIOXHEJUOEK-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 308.35, ALogP 2.13, HBA 7, HBD 1, PSA 88.65, QED 0.78
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)cc1
InChIKey: STFFBDBZIZWAQU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 541.55, ALogP 5.17, HBA 6, HBD 0, PSA 81.5, QED 0.35
Compound (SMILES): C[C@H](Nc1cc(-c2cccc(C#N)c2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: WFLNBACIYXIRBK-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 417.48, ALogP 4.92, HBA 7, HBD 1, PSA 92.31, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2C(F)(F)F)c1O
InChIKey: NEZMHIVTYRWBEX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 461.85, ALogP 3.68, HBA 5, HBD 3, PSA 117.82, QED 0.28
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2cccc(Cl)c2F)c1O
InChIKey: SQFYVRWKCFGHHV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 6204 nM (pChEMBL 5.210000038146973)
Descriptors: MW 446.29, ALogP 3.45, HBA 5, HBD 3, PSA 117.82, QED 0.29
Compound (SMILES): COC[C@H](C)Nc1cc(-c2ccoc2)nc(-n2cnc3ccncc32)n1
InChIKey: UTBPYMUVVZGFEJ-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 350.38, ALogP 2.92, HBA 8, HBD 1, PSA 90.89, QED 0.57
Compound (SMILES): C[C@H](Nc1cc(-c2ccoc2)nc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1
InChIKey: FBIBUVNBGIWSET-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.45, ALogP 5.12, HBA 7, HBD 1, PSA 92.56, QED 0.44
Compound (SMILES): CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCC[C@@H]1C(=O)O
InChIKey: CODGMHXCDXLYFF-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 627.95, ALogP 4.51, HBA 7, HBD 5, PSA 167.15, QED 0.12
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
InChIKey: PKGPGSWPKRHPKB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human FXa using tripeptide substrate at 25 degC
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 533.55, ALogP 4.92, HBA 5, HBD 1, PSA 84.46, QED 0.38
Compound (SMILES): C[C@H](Nc1cc(-c2ccoc2)nc(-n2cnc3ccncc32)n1)c1ccc(F)cc1
InChIKey: CXHJYPWHKZNVBZ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 400.42, ALogP 4.78, HBA 7, HBD 1, PSA 81.66, QED 0.46
Compound (SMILES): CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCC(N)CC1
InChIKey: MSJKBTMMJKJYHB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from CXCR1 expressed in CHO cells
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 612.98, ALogP 4.39, HBA 7, HBD 5, PSA 155.87, QED 0.13
Compound (SMILES): C[C@H](Nc1cc(N(C)C)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: HTQVFEXMGNYDLT-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 359.44, ALogP 3.45, HBA 7, HBD 1, PSA 71.76, QED 0.59
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O
InChIKey: XUSYGBPHQBWGAD-PJSUUKDQSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 in ILbeta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.42, ALogP 4.29, HBA 4, HBD 2, PSA 66.76, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)O
InChIKey: DAQAKHDKYAWHCG-RWTHQLGUSA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 mediated cell growth in human WiDr cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.43, ALogP -1.28, HBA 7, HBD 5, PSA 153.03, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(CCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)[nH]c1=O
InChIKey: JZVUQVMVBXOURL-VMPREFPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin II from delta opioid receptor in rat synaptosomes P2 fraction
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 620.8, ALogP 2.35, HBA 8, HBD 7, PSA 196.45, QED 0.13
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey: VMEJANRODATDOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.35, ALogP 3.63, HBA 7, HBD 1, PSA 83.45, QED 0.69
Compound (SMILES): CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: KZJWDPNRJALLNS-VJSFXXLFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.72, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 1302.46
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JIGIJNKESDREHJ-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1626.84
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OIVCTXFJARLEEY-LFEQNSLFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1583.82
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YKQQEQGWYXAYBI-YCKSDESNSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1511.71
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UMSIZFUNADNSPB-LFEQNSLFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1583.82
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PVZNSVJRAVJCCW-LFEQNSLFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1610.84
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QVKCFESCFSCYJT-SOLHVGTRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1550.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CJNJKYYONPVPIG-IHKVJHDQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1640.87
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BYXPRMCWXVVZIS-ZZLSJORXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 108.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1584.76
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ADIXEVXADNNEHE-SLYQSURSSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1541.73
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O
InChIKey: YOFQOZHPMATBHP-SOLHVGTRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 347.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1550.75
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NAKNRCWYTOOCQK-LSMQFRSQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1665.88
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UGILPMJUWAXFKN-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1642.84
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RBJGQTLQBRDUOZ-IOCMDPNHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 290.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1592.83
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SVBWOQJUYHUQCH-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 1632.89
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AAIHCJSDZWIIQR-IOCMDPNHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1616.81
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MABROBYFIUDWKS-OSYMYGHISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1627.83
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FHVRMMTWQTYJOY-DVOIICMSSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 215.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1607.8
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SGTQQXZLLSBPNH-TZMVSQBHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1635.86