lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(Oc2ccccc2)c1
InChIKey: KAGBRIRYKHBMAE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.46, ALogP 4.91, HBA 5, HBD 2, PSA 91.76, QED 0.52
Compound (SMILES): O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(Oc2ccccc2)c1
InChIKey: KAGBRIRYKHBMAE-HXUWFJFHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 485.46, ALogP 4.91, HBA 5, HBD 2, PSA 91.76, QED 0.52
Compound (SMILES): O=C(O)C[C@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(Oc2ccccc2)c1
InChIKey: KAGBRIRYKHBMAE-FQEVSTJZSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 3124 nM (pChEMBL 5.5)
Descriptors: MW 485.46, ALogP 4.91, HBA 5, HBD 2, PSA 91.76, QED 0.52
Compound (SMILES): O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(Oc2ccc(F)cc2)c1
InChIKey: DZNWQESWFVZQIO-HXUWFJFHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 503.45, ALogP 5.04, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CC(C)COc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: LOGYNHUXJMCIQV-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 465.47, ALogP 4.15, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): Cc1ccc(Oc2cccc(CC(=O)N3CCNc4nc(C(F)(F)F)ccc4[C@H]3CC(=O)O)c2)cn1
InChIKey: PPSMYAUEJRADFE-HXUWFJFHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 500.48, ALogP 4.61, HBA 6, HBD 2, PSA 104.65, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccccc32)cc1
InChIKey: WQJPMCOZOVKSRK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.45, ALogP 6.3, HBA 3, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccccc32)cc1
InChIKey: GECLYQBQJLSAFB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.48, ALogP 6.23, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Oc2ccccc2)cc1)N1Cc2ccc(C(F)(F)F)nc2Nc2ccccc21
InChIKey: FTLPKHNFBMSRGC-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.47, ALogP 6.73, HBA 4, HBD 1, PSA 54.46, QED 0.36
Compound (SMILES): O=C(Cc1cccc(Oc2ccccc2)c1)N1Cc2ccc(C(F)(F)F)nc2Nc2ccccc21
InChIKey: LBOMJJJKAFFCFA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 475.47, ALogP 6.73, HBA 4, HBD 1, PSA 54.46, QED 0.36
Compound (SMILES): O=C(Cc1cccc(Oc2ccccc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: CCKKAGYKFZUQCU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 427.43, ALogP 4.89, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: YCBKNZZUNGQHNT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 428.41, ALogP 5.35, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): O=C(Cc1cccc(Oc2ccccc2F)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: FWAXVVNPASUJRZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 445.42, ALogP 5.03, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): O=C(Cc1cccc(Oc2cccc(F)c2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: CBXLSLAIFWDLME-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 445.42, ALogP 5.03, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): O=C(Cc1cccc(Oc2ccc(F)cc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: LTMUKLXKSTXPQW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 445.42, ALogP 5.03, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Cc1ccc(Oc2cccc(CC(=O)N3CCNc4nc(C(F)(F)F)ccc4C3)c2)cc1
InChIKey: AXLIVNSQLQAVDZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 441.45, ALogP 5.2, HBA 4, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): O=C(Cc1cccc(Oc2ccccn2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: LBGMYFMLQOCQIZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 428.41, ALogP 4.28, HBA 5, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)C2)cc1
InChIKey: CAACSNUDGOKSHH-CPJSRVTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 640.52, ALogP 4.68, HBA 5, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)c3c(Cl)cccc3Cl)C2)cc1
InChIKey: VGFHYHXWGFFJRM-CPJSRVTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 640.52, ALogP 4.68, HBA 5, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)Cc3ccccc3)C(=O)O)C2)cc1
InChIKey: BRGYYPBOMLRWHG-IGKIAQTJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human alphavbeta3 integrin expressed in human SK-MEL-24 cells assessed as inhibition of cell adhesion to vitronectin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 585.66, ALogP 3.31, HBA 5, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)Cc3ccccc3)C2)cc1
InChIKey: HAQDQKGZJSHMBY-IGKIAQTJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human alphavbeta3 integrin expressed in human SK-MEL-24 cells assessed as inhibition of cell adhesion to vitronectin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 585.66, ALogP 3.31, HBA 5, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)OCc3ccccc3)C2)cc1
InChIKey: USLFDYQLABGSQH-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.65, ALogP 3.73, HBA 6, HBD 4, PSA 154.14, QED 0.25
Compound (SMILES): CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@@](C)(O)c3cncn3C)=Cc3cccnc32)CC1
InChIKey: YYDYJITZGLMMFM-XTEPFMGCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 522.05, ALogP 4.48, HBA 7, HBD 1, PSA 83.72, QED 0.54
Compound (SMILES): Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIKey: WBCIUSMPAYCADE-IGYGKHONSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 562.11, ALogP 5.41, HBA 7, HBD 1, PSA 83.72, QED 0.46
Compound (SMILES): Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCCC3)CC2)c2ccc(Cl)cc21
InChIKey: TYNOFQUWLFNSFL-MFMCTBQISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 548.09, ALogP 5.02, HBA 7, HBD 1, PSA 83.72, QED 0.49
Compound (SMILES): Cn1cncc1C(=O)[C@@]12C[C@@H]1c1cccnc1[C@@H](N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc12
InChIKey: HUDSUDXSXHERGK-NUJSINJASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 534.06, ALogP 4.73, HBA 7, HBD 0, PSA 80.56, QED 0.45
Compound (SMILES): Cn1cncc1C(=O)[C@]12C[C@H]1c1cccnc1[C@@H](N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc12
InChIKey: HUDSUDXSXHERGK-HTLVZCCDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 534.06, ALogP 4.73, HBA 7, HBD 0, PSA 80.56, QED 0.45
Compound (SMILES): Clc1cc2nc3ccccc3n2cn1
InChIKey: HJALKJFUQMUIBQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.63, ALogP 2.54, HBA 3, HBD 0, PSA 30.19, QED 0.53
Compound (SMILES): c1ccc(Nc2cc3nc4ccccc4n3cn2)cc1
InChIKey: AZBUFGMIWREVPZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 260.3, ALogP 3.63, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2cc3nc4ccccc4n3cn2)c1
InChIKey: WVAKKEOFLMTYIQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant recombinant ALK catalytic domain (1064 to 1427) L1196M mutant (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.3, ALogP 3.53, HBA 6, HBD 1, PSA 85.36, QED 0.46
Compound (SMILES): COc1cccc(Nc2cc3nc4ccccc4n3cn2)c1
InChIKey: BGPBHECPHLMHML-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 290.33, ALogP 3.63, HBA 5, HBD 1, PSA 51.45, QED 0.63
Compound (SMILES): Clc1cc2nc3ccc(Br)cc3n2cn1
InChIKey: SCBUTDVGNIAMOD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.53, ALogP 3.3, HBA 3, HBD 0, PSA 30.19, QED 0.59
Compound (SMILES): Brc1ccc2nc3cc(Nc4ccccc4)ncn3c2c1
InChIKey: NXOVFROFMLIDMP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 339.2, ALogP 4.39, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3nc4ccc(Br)cc4n3cn2)cc1
InChIKey: LXFDDRLDJDMVTP-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 354.21, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.54
Compound (SMILES): Clc1cncc2nc3ccccc3n12
InChIKey: NTBKZGDSKJLUMK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.63, ALogP 2.54, HBA 3, HBD 0, PSA 30.19, QED 0.56
Compound (SMILES): Clc1cncc2nc3ccc(Br)cc3n12
InChIKey: UAWTVJRTWPWHGR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.53, ALogP 3.3, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc5cncc(-c6ccc(N7CCN(C)CC7)cc6)n5c4c3)cc2)CC1
InChIKey: KQFFSSYWPVJGFN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.68, ALogP 4.72, HBA 7, HBD 0, PSA 43.15, QED 0.34
Compound (SMILES): COc1ccc(-c2cncc3nc4ccc(-c5ccc(NC(C)=O)cc5)cc4n23)cc1
InChIKey: KJRYYASIOLRFER-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 408.46, ALogP 5.18, HBA 5, HBD 1, PSA 68.52, QED 0.44
Compound (SMILES): COc1ccc(-c2cncc3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4n23)cc1
InChIKey: LDXOYMYEKZUTGM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.56, ALogP 4.98, HBA 6, HBD 0, PSA 45.9, QED 0.39
Compound (SMILES): COc1ccc(-c2cncc3nc4ccc(/C=C/c5ccccc5)cc4n23)cc1
InChIKey: RTKRJIRBEQKQKS-BQYQJAHWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant recombinant ALK catalytic domain (1064 to 1427) L1196M mutant (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.45, ALogP 5.73, HBA 4, HBD 0, PSA 39.42, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc3nc4cncc(/C=C/c5ccccc5)n4c3c2)cc1
InChIKey: KYRYNOGFQDOUCA-YRNVUSSQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant recombinant ALK catalytic domain (1064 to 1427) L1196M mutant (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 377.45, ALogP 5.73, HBA 4, HBD 0, PSA 39.42, QED 0.4
Compound (SMILES): CCCCSCC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1C(F)(F)F
InChIKey: SYDQRTAHHKBFID-OAQYLSRUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.53, ALogP 6.02, HBA 5, HBD 0, PSA 62.88, QED 0.3
Compound (SMILES): O=C(CSc1ncccn1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1C(F)(F)F
InChIKey: OVSRZCXYJCIYIQ-HXUWFJFHSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 510.5, ALogP 5.07, HBA 7, HBD 0, PSA 88.66, QED 0.21
Compound (SMILES): CCCCSCC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IFOSUKRGFQIQPG-OAQYLSRUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 488.53, ALogP 6.02, HBA 5, HBD 0, PSA 62.88, QED 0.3
Compound (SMILES): O=C(CSc1ccc(Br)cc1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: SUMWBCHCQBKPKM-HSZRJFAPSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 25110 nM (pChEMBL 4.599999904632568)
Descriptors: MW 587.42, ALogP 7.04, HBA 5, HBD 0, PSA 62.88, QED 0.19
Compound (SMILES): CCCSCC(=O)N1N=C(C)C[C@@H]1c1cc(Br)cc(Br)c1O
InChIKey: XNXYKEBSHVJABV-CYBMUJFWSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 450.2, ALogP 4.71, HBA 4, HBD 1, PSA 52.9, QED 0.66
Compound (SMILES): CC1=NN(C(=O)CSc2nc3ccccc3s2)[C@@H](c2cc(Br)cc(Br)c2O)C1
InChIKey: MBDFETKLVCMFAP-OAHLLOKOSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 541.29, ALogP 5.97, HBA 6, HBD 1, PSA 65.79, QED 0.41
Compound (SMILES): COC(=O)CSCC(=O)N1N=C(C)C[C@@H]1c1cc(Br)cc(Br)c1O
InChIKey: MSYQXIHINZUDSO-GFCCVEGCSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 480.18, ALogP 3.47, HBA 6, HBD 1, PSA 79.2, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccc(I)cc1)CC2
InChIKey: DMOZXVVVBNCPLW-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by LANCE assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1cccc(I)c1)CC2
InChIKey: YQZZGWRXVUXVCC-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by LANCE assay
Measurement: EC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1I)CC2
InChIKey: HFCWEPPDBZXYEG-XFULWGLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(I)cc3)CC1)CC2
InChIKey: FVHZJJVJUCEXMZ-FSRHSHDFSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 450.32, ALogP 3.51, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(I)cc3)CC1)CC2
InChIKey: YNLXAVVGSZRKMZ-ZMBIFBSDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by LANCE assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 493.39, ALogP 3.1, HBA 5, HBD 2, PSA 47.97, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccc(OCCCCF)cc1)CC2
InChIKey: KUVBELKHWOCLLE-VEIFNGETSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by LANCE assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 359.44, ALogP 4, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1OCCCCF)CC2
InChIKey: VVDXCOWMJWSXIU-FSRHSHDFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 359.44, ALogP 4, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(OCCF)cc3)CC1)CC2
InChIKey: UDGXPUPRQPDOED-ZMBIFBSDSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 386.47, ALogP 3.26, HBA 5, HBD 1, PSA 45.17, QED 0.83
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(OCCF)cc3)CC1)CC2
InChIKey: RZVJHWFWMXWRBD-GNAFDRTKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by LANCE assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 429.54, ALogP 2.85, HBA 6, HBD 2, PSA 57.2, QED 0.6
Compound (SMILES): CCCCCCNC[C@H]1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: GCAJXYRTVDUMNQ-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to high-affinity state of rat D2L receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 263.38, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NN(CCCNC(=N)N)CC(N)=O)C(C)C
InChIKey: ZZCZYODHDZJCGC-OWKUVMJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1066.41
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: FWGPTSWMCCDNHG-FDISYFBBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: PDPKMGWQAAITMV-FDISYFBBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: UOKFBDWJQCEJEA-FDISYFBBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: KBNPOMAWQPNUMH-FDISYFBBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: PIHPJUFAOCAVSK-FDISYFBBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1051.39
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-PBVYKCSPSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclinE (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): COc1ccc(/C=C2\CCCc3c2nc(C)nc3-c2ccc(OC)c(OC)c2)cc1OC
InChIKey: BNAOJKWCVCVLDL-QGOAFFKASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.52, ALogP 5.36, HBA 6, HBD 0, PSA 62.7, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCc3c2nc(C)nc3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: BFTLDZSDIDHRER-WOJGMQOQSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.57, ALogP 5.38, HBA 8, HBD 0, PSA 81.16, QED 0.41
Compound (SMILES): Brc1ccc(/C=C2\CCCC3=C(c4ccc(Br)cc4)Nc4ccccc4N=C32)cc1
InChIKey: NXZXROFIDQKJDG-KNTRCKAVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 520.27, ALogP 8.39, HBA 2, HBD 1, PSA 24.39, QED 0.36
Compound (SMILES): Clc1ccc(/C=C2\CCCC3=C(c4ccc(Cl)cc4)Nc4ccccc4N=C32)cc1
InChIKey: QYCXCEVVLCCZKH-KNTRCKAVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.37, ALogP 8.17, HBA 2, HBD 1, PSA 24.39, QED 0.43
Compound (SMILES): COc1ccc(/C=C2\CCCC3=C(c4ccc(OC)cc4)Nc4ccccc4N=C32)cc1
InChIKey: XZZLOAAHEPUZPV-DYTRJAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 422.53, ALogP 6.88, HBA 4, HBD 1, PSA 42.85, QED 0.5
Compound (SMILES): COc1ccc(/C=C2\CCCC3=C(c4ccc(OC)c(OC)c4)Nc4ccccc4N=C32)cc1OC
InChIKey: CLRPNTXFCKJDDX-CAPFRKAQSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 482.58, ALogP 6.9, HBA 6, HBD 1, PSA 61.31, QED 0.41
Compound (SMILES): COc1cc(/C=C2\CCCC3=C(c4cc(OC)c(OC)c(OC)c4)Nc4ccccc4N=C32)cc(OC)c1OC
InChIKey: DNGNARSWEPVRTM-XSFVSMFZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 542.63, ALogP 6.92, HBA 8, HBD 1, PSA 79.77, QED 0.33
Compound (SMILES): Cc1cc2c(cc1C)NC(c1ccc(Br)cc1)=C1CCC/C(=C\c3ccc(Br)cc3)C1=N2
InChIKey: HOCJNXMNLZWCHY-LTGZKZEYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 548.32, ALogP 9.01, HBA 2, HBD 1, PSA 24.39, QED 0.34
Compound (SMILES): Cc1cc2c(cc1C)NC(c1ccc(Cl)cc1)=C1CCC/C(=C\c3ccc(Cl)cc3)C1=N2
InChIKey: SIKHSCKDOJEEEH-LTGZKZEYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 459.42, ALogP 8.79, HBA 2, HBD 1, PSA 24.39, QED 0.41
Compound (SMILES): COc1ccc(/C=C2\CCCC3=C(c4ccc(OC)cc4)Nc4cc(C)c(C)cc4N=C32)cc1
InChIKey: SCIYSXOALQJGDZ-PTGBLXJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.58, ALogP 7.5, HBA 4, HBD 1, PSA 42.85, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\CCCC3=C(c4ccc(OC)c(OC)c4)Nc4cc(C)c(C)cc4N=C32)cc1OC
InChIKey: FIXIJHRDPFWKAZ-CJLVFECKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.63, ALogP 7.51, HBA 6, HBD 1, PSA 61.31, QED 0.37
Compound (SMILES): COc1cc(/C=C2\CCCC3=C(c4cc(OC)c(OC)c(OC)c4)Nc4cc(C)c(C)cc4N=C32)cc(OC)c1OC
InChIKey: WASKUQBARXTRCD-HYARGMPZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 570.69, ALogP 7.53, HBA 8, HBD 1, PSA 79.77, QED 0.3
Compound (SMILES): Clc1cc2c(cc1Cl)NC(c1ccc(Br)cc1)=C1CCC/C(=C\c3ccc(Br)cc3)C1=N2
InChIKey: UGXQHGRGLVIAGO-SFQUDFHCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 589.16, ALogP 9.7, HBA 2, HBD 1, PSA 24.39, QED 0.32
Compound (SMILES): Clc1ccc(/C=C2\CCCC3=C(c4ccc(Cl)cc4)Nc4cc(Cl)c(Cl)cc4N=C32)cc1
InChIKey: SWAIRICZAGFQPQ-SFQUDFHCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 500.26, ALogP 9.48, HBA 2, HBD 1, PSA 24.39, QED 0.37
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: RCBSLGPJUHDRFS-FDISYFBBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: UAFUECFXDWATMW-FDISYFBBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: FICJWPMWPFYHGA-FDISYFBBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: VQKCGYLYADFEQK-FDISYFBBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: HQIDCOYPRDQFCL-FDISYFBBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1051.39
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-VEWSLCTNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1051.39
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-HYGTWVIASA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1051.39
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-XPNCENQPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1051.39
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-ZBOGPFLBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: FWGPTSWMCCDNHG-VVHYORNTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1051.39
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC/C=C/CNC(=N)N)C(C)C
InChIKey: PRKRCMZHFKTMTR-OKTZHENNSA-N
Target: Neuroendocrine convertase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16519
Assay: Inhibition of human PC2 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1006.35
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: UFNWIBYSOUCSGW-FVMQRRFMSA-N
Target: Neuroendocrine convertase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16519
Assay: Inhibition of human PC2 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1027.37
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(N)=O)C(C)C
InChIKey: BPXLMFFSGYIQMG-AQJXLSMYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1099.44
Compound (SMILES): CCCCCCc1nc2ccccc2cc1C(=O)CCCC(=O)O
InChIKey: CNBJHCZSESRTBT-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins prior to 5-oxo-ETE induction by spectrofluorometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.42, ALogP 4.8, HBA 3, HBD 1, PSA 67.26, QED 0.5
Compound (SMILES): CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)O
InChIKey: HIVUMAXJGBETMO-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins prior to 5-oxo-ETE induction by spectrofluorometric analysis
Measurement: IC50 = 2175 nM (pChEMBL 5.659999847412109)
Descriptors: MW 363.88, ALogP 5.56, HBA 3, HBD 1, PSA 59.3, QED 0.59
Compound (SMILES): CCCCCCc1c(C(=O)CC(C)CC(=O)O)c2cc(Cl)ccc2n1C
InChIKey: XDSPQHGHALVRAI-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins prior to 5-oxo-ETE induction by spectrofluorometric analysis
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 377.91, ALogP 5.64, HBA 3, HBD 1, PSA 59.3, QED 0.43
Compound (SMILES): CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C/C(=O)CCCC(=O)O
InChIKey: MLZJFLKEKVDNAZ-MCWLQGOHSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization by spectrofluorometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.46, ALogP 4.37, HBA 3, HBD 2, PSA 74.6, QED 0.21
Compound (SMILES): CCCCC/C=C\C[C@H](O)/C=C/C=C\C=C\C(=O)CCCC(=O)O
InChIKey: MLZJFLKEKVDNAZ-XPKTZJOPSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization by spectrofluorometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.46, ALogP 4.37, HBA 3, HBD 2, PSA 74.6, QED 0.21
Compound (SMILES): CCCCCCc1cc2ccccc2n1C(=O)CCC(=O)O
InChIKey: JCLFOJPAUXHVQB-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins prior to 5-oxo-ETE induction by spectrofluorometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 4.27, HBA 3, HBD 1, PSA 59.3, QED 0.74
Compound (SMILES): CCCCCCc1cc2ccccc2n1C(=O)CC1(CC(=O)O)CC1
InChIKey: QWKSDBHHSKTVRG-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins prior to 5-oxo-ETE induction by spectrofluorometric analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 341.45, ALogP 5.05, HBA 3, HBD 1, PSA 59.3, QED 0.65
Compound (SMILES): CCCCCCc1cc2ccccc2n1C(=O)CC(C)(C)CC(=O)O
InChIKey: XKHYPQSHHZQKBQ-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins prior to 5-oxo-ETE induction by spectrofluorometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 343.47, ALogP 5.3, HBA 3, HBD 1, PSA 59.3, QED 0.63
Compound (SMILES): CCCCCCc1cc2ccccc2n1C(=O)CC(C)CC(=O)O
InChIKey: SSYVVEMBSUFIGD-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins prior to 5-oxo-ETE induction by spectrofluorometric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.44, ALogP 4.91, HBA 3, HBD 1, PSA 59.3, QED 0.67
Compound (SMILES): CCCCCCc1c(C)c2ccccc2n1C(=O)CC(C)CC(=O)O
InChIKey: IOLXGBRXPNGLCP-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins prior to 5-oxo-ETE induction by spectrofluorometric analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 343.47, ALogP 5.21, HBA 3, HBD 1, PSA 59.3, QED 0.64
Compound (SMILES): CCCCCCc1cc2cc(Br)ccc2n1C(=O)CC(C)CC(=O)O
InChIKey: AEVIWUPAAFUWFT-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins prior to 5-oxo-ETE induction by spectrofluorometric analysis
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.34, ALogP 5.67, HBA 3, HBD 1, PSA 59.3, QED 0.54