lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: HGZZTWJLHMXVLA-KROHSLPISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1120.47
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: OEQNFVNKBLFOMB-VKRQKYIYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1186.93
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: OOSLCLQKOPVTMB-KZAPZTGXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1154.48
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ZJMFQHSZHOIZKP-VKRQKYIYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1170.48
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: PNSNFVXPYHVQAW-XLCRHDPXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1168.94
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: SAUJAVXLZRYAKZ-MNNHJQATSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1152.49
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: FXRLMRMXDKRAPG-NARDEVSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor in human H13 cells assessed as inhibition of glucocorticoid-induced cell proliferation after 3 hrs by [3H]-thymidine incorporation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1136.49
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RIVFGUDHQHDARY-IUOMSUCTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1152.49
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCCn2c3ccccc3c(=O)c3ccccc32)cc1
InChIKey: WJIXCIQBVXTYFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.54, ALogP 5.7, HBA 4, HBD 0, PSA 48.3, QED 0.28
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)OCCn3c4ccccc4c(=O)c4ccccc43)ccc2c1
InChIKey: JFMUHNFTFBLUNK-IBGZPJMESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 451.52, ALogP 5.66, HBA 5, HBD 0, PSA 57.53, QED 0.25
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)OCCn1c2ccccc2c(=O)c2ccccc21
InChIKey: WOJYTUOEVCLFNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 401.42, ALogP 3.94, HBA 6, HBD 0, PSA 74.6, QED 0.29
Compound (SMILES): O=c1c2ccccc2n(CCOS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIKey: JSUFYBHISDIHDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 447.43, ALogP 4.58, HBA 5, HBD 0, PSA 65.37, QED 0.33
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)n2c3ccccc3c(=O)c3ccccc32)cc1
InChIKey: IUAQWUQWTOFVEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 383.49, ALogP 5.8, HBA 3, HBD 0, PSA 39.07, QED 0.42
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)n3c4ccccc4c(=O)c4ccccc43)ccc2c1
InChIKey: FLPQQSAIERXZQO-KRWDZBQOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 407.47, ALogP 5.76, HBA 4, HBD 0, PSA 48.3, QED 0.36
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: PMAKGILJUWZQRZ-CWDCEQMOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 477.47, ALogP 4.52, HBA 7, HBD 2, PSA 140.89, QED 0.25
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2ccccc2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: DKBIWWFYGFTPSF-WAVCKPEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 450.47, ALogP 4.76, HBA 5, HBD 2, PSA 97.75, QED 0.46
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2ccc(F)cc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: LDAPMZARMAXHRF-CWDCEQMOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.47, ALogP 4.76, HBA 5, HBD 2, PSA 97.75, QED 0.46
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2ccc(F)cc2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: HKCJXSWTKIPQLN-BWPKMQGJSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 468.46, ALogP 4.89, HBA 5, HBD 2, PSA 97.75, QED 0.43
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2cc(F)ccc2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: ZVVOOSOBUJDSFZ-BWPKMQGJSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 468.46, ALogP 4.89, HBA 5, HBD 2, PSA 97.75, QED 0.43
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2c(F)cccc2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: OICTWINHANJRFJ-VFADXPBXSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 468.46, ALogP 4.89, HBA 5, HBD 2, PSA 97.75, QED 0.43
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2cc(F)cc(F)c2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: NYWRKNHIUKEIJU-XGACYXMMSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 486.45, ALogP 5.03, HBA 5, HBD 2, PSA 97.75, QED 0.33
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2ccccc2OC)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: NSJMSUDOIJRJAU-IJDCCNJMSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 462.5, ALogP 4.62, HBA 6, HBD 2, PSA 106.98, QED 0.42
Compound (SMILES): COC[C@H](C)Oc1cc(CCc2c(F)cccc2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: GQAYYDKEDCYYMN-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human hepatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 470.47, ALogP 4.51, HBA 5, HBD 2, PSA 97.75, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: BSPJDKCMFIPBAW-JPBGFCRCSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): O=C(NCC1CC1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: NSYOWNMYXMUFHH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 459.35, ALogP 5.84, HBA 3, HBD 1, PSA 51.22, QED 0.46
Compound (SMILES): O=C(c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1)N1CCCC1
InChIKey: ZDUFQAJHKGKMQW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.35, ALogP 5.93, HBA 3, HBD 0, PSA 42.43, QED 0.46
Compound (SMILES): O=C(NC1CCC1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: YRORDIALXSEBNJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 459.35, ALogP 5.98, HBA 3, HBD 1, PSA 51.22, QED 0.47
Compound (SMILES): CC(C)CNC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: SIDBKCIQXCEIJS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.36, ALogP 6.08, HBA 3, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CCC(C)NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: JSHKOWWOAAWJJF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 461.36, ALogP 6.23, HBA 3, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: SXONLDCVNFEQCH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 461.36, ALogP 6.23, HBA 3, HBD 1, PSA 51.22, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: AWFBHJQNBWSWAR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 461.36, ALogP 6.18, HBA 3, HBD 0, PSA 42.43, QED 0.4
Compound (SMILES): O=C(NC1CC2CCC1C2)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: AYUGSPUFYVWZLP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 499.41, ALogP 6.62, HBA 3, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: WCTJTYALDQBUBV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 405.26, ALogP 4.8, HBA 3, HBD 1, PSA 65.21, QED 0.64
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: LQPMZZIIOKLZQG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 579.86, ALogP 6.47, HBA 5, HBD 1, PSA 85.36, QED 0.26
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: BPZOEMKYRIFPIG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 614.31, ALogP 7.12, HBA 5, HBD 1, PSA 85.36, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cccc(Cc3cc(Cl)ccc3OCc3ccc(Cl)cc3F)n2)cc1
InChIKey: NVPDIBBYSPFSSM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 559.45, ALogP 6.12, HBA 5, HBD 1, PSA 85.36, QED 0.28
Compound (SMILES): CCCS(=O)(=O)NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: JAGMAGAJWLPFFE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 511.4, ALogP 5.17, HBA 5, HBD 1, PSA 85.36, QED 0.43
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: LDFRXJWXVDCNFQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 614.31, ALogP 7.12, HBA 5, HBD 1, PSA 85.36, QED 0.23
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c12
InChIKey: LCLZFKKNWQGXDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 505.53, ALogP 7.27, HBA 5, HBD 3, PSA 92.93, QED 0.24
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)c12
InChIKey: GUGXYRKRBNBSOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 523.52, ALogP 7.41, HBA 5, HBD 3, PSA 92.93, QED 0.21
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c12
InChIKey: DRBFRYQLZCMILT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 539.97, ALogP 7.92, HBA 5, HBD 3, PSA 92.93, QED 0.22
Compound (SMILES): Nc1cccc(-c2csc3c(-c4cccnc4)cnc(N)c23)c1
InChIKey: RVPXLZNRLSQBNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.41, ALogP 4.19, HBA 5, HBD 2, PSA 77.82, QED 0.54
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)c12
InChIKey: REKUSVUCYXLZCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.57, ALogP 5.41, HBA 6, HBD 2, PSA 97.97, QED 0.37
Compound (SMILES): Cn1cccc1C(=O)Nc1cccc(-c2csc3c(-c4cccnc4)cnc(N)c23)c1
InChIKey: VLDLQNFDWLSMIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 425.52, ALogP 5.2, HBA 6, HBD 2, PSA 85.83, QED 0.41
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)C4CCCCC4)c3)c12
InChIKey: GRIVFOZNBCRMDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 428.56, ALogP 6.13, HBA 5, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)c4ccccc4)c3)c12
InChIKey: VWJFPTLWJMRYOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 422.51, ALogP 5.86, HBA 5, HBD 2, PSA 80.9, QED 0.38
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)c4cc(F)ccc4F)c3)c12
InChIKey: JAQHSIYUXPGDFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 458.49, ALogP 6.14, HBA 5, HBD 2, PSA 80.9, QED 0.34
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c12
InChIKey: VGQPVNJKBMPKFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 490.51, ALogP 6.88, HBA 5, HBD 2, PSA 80.9, QED 0.29
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)Cc4ccccc4)c3)c12
InChIKey: GUGOWVXOJCARSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.54, ALogP 5.79, HBA 5, HBD 2, PSA 80.9, QED 0.37
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)Cc4cccs4)c3)c12
InChIKey: ITQPAYAQGJMSTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.57, ALogP 5.85, HBA 6, HBD 2, PSA 80.9, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)Nc1cccc(-c2csc3c(-c4cccnc4)cnc(N)c23)c1
InChIKey: AISXAEUDXRJYCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.54, ALogP 5.53, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Cc1noc(C)c1NC(=O)Nc1cccc(-c2csc3c(-c4cccnc4)cnc(N)c23)c1
InChIKey: UGZBHWFAAFZIDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.53, ALogP 5.86, HBA 7, HBD 3, PSA 118.96, QED 0.31
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)NC4CCCCC4)c3)c12
InChIKey: ORVLYSPTAVNDEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 443.58, ALogP 6.06, HBA 5, HBD 3, PSA 92.93, QED 0.36
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)NCc4ccccc4)c3)c12
InChIKey: PLYXLANLVDYNNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.56, ALogP 5.93, HBA 5, HBD 3, PSA 92.93, QED 0.31
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)Nc4ccccc4)c3)c12
InChIKey: JJMLDNZHKBGHNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 437.53, ALogP 6.25, HBA 5, HBD 3, PSA 92.93, QED 0.31
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(-c3csc4c(-c5cccnc5)cnc(N)c34)c2)c1
InChIKey: UTVLJNYAYZKYFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 467.55, ALogP 6.26, HBA 6, HBD 3, PSA 102.16, QED 0.28
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)Nc4c(F)cccc4F)c3)c12
InChIKey: YYSRZYPRBXVEIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 473.51, ALogP 6.53, HBA 5, HBD 3, PSA 92.93, QED 0.28
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)Nc4ccc(OCc5ccccc5)cc4)c3)c12
InChIKey: HXFBGOIUOJUBQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 543.65, ALogP 7.83, HBA 6, HBD 3, PSA 102.16, QED 0.19
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BGSALHZPAQZAHJ-PUEDFKRLSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 752.96, ALogP 0.14, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): CC(=O)N[C@H]1CCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AFNRRDIWKWELBR-NABDUWAGSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 795, ALogP 0.31, HBA 8, HBD 8, PSA 248.02, QED 0.11
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GZFHDQJCXSMNJI-PZBSVLGOSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 737.95, ALogP 1.2, HBA 7, HBD 7, PSA 218.92, QED 0.13
Compound (SMILES): CC1(C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VACZZMOZIGIKHH-QKUYTOGTSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 766.99, ALogP 0.53, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FPWOHGZVKSVJIA-JNRWAQIZSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 766.99, ALogP 0.53, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1
InChIKey: LAWDPDZBMWSSLX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.49, ALogP 3.84, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): CC(C)CCNC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1
InChIKey: DAXBFBDXGVPOQZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.48, ALogP 3.23, HBA 5, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): CC(C)CCNC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIKey: DZPFDWOHVKGPOK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.48, ALogP 3.23, HBA 5, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): CCCCCCNC(=O)c1ncc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIKey: OWUBZQNYYJEHEA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 463.5, ALogP 3.77, HBA 5, HBD 1, PSA 78.43, QED 0.6
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIKey: QKWLRODKIRAAQF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 448.49, ALogP 3.84, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): O=C(NCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: URPZPSJDBIORSO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 433.43, ALogP 2.6, HBA 5, HBD 1, PSA 78.43, QED 0.78
Compound (SMILES): O=C(NCCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: ALNBEEWFQUYNMP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.49, ALogP 3.38, HBA 5, HBD 1, PSA 78.43, QED 0.64
Compound (SMILES): O=C(NCCCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: ZSWOIVIXCCZNJP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.52, ALogP 3.77, HBA 5, HBD 1, PSA 78.43, QED 0.59
Compound (SMILES): CC(C)(O)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: ASQKCXTVHBOYJJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.48, ALogP 2.35, HBA 6, HBD 2, PSA 98.66, QED 0.68
Compound (SMILES): CCOCCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: ZDVGDFZUSDPVMQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.45, ALogP 2.22, HBA 6, HBD 1, PSA 87.66, QED 0.65
Compound (SMILES): CCCCCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: NCJMWOVOUKBBEF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.48, ALogP 3.38, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): CCCCCCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: BMWFXJOQYUAESO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 463.5, ALogP 3.77, HBA 5, HBD 1, PSA 78.43, QED 0.6
Compound (SMILES): CCCCCCCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: KHZYPVIQTUBFJE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.53, ALogP 4.16, HBA 5, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: ROYPFGQMSMXLRB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 489.89, ALogP 4.36, HBA 5, HBD 1, PSA 78.43, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: XILJDMHVCGVOES-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.44, ALogP 3.71, HBA 5, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: CKIBNNYWZAXTRH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 469.47, ALogP 3.39, HBA 5, HBD 1, PSA 78.43, QED 0.62
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: AWSWGFLZVRYNMI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 497.52, ALogP 3.82, HBA 5, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CC(CNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1)c1ccccc1
InChIKey: AXJYGGLVVOCLNI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 497.52, ALogP 3.99, HBA 5, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1)c1ccccc1
InChIKey: IJDYQKWQIBEHBO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 497.48, ALogP 3.07, HBA 6, HBD 1, PSA 95.5, QED 0.53
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: XTANQZHSXMDLMO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 1405 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.43, ALogP 3.11, HBA 6, HBD 1, PSA 91.32, QED 0.65
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: FCEGHVPVYLQHLP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 470.45, ALogP 2.78, HBA 6, HBD 1, PSA 91.32, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: SLQTUMVIMBTKIA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 495.47, ALogP 3.59, HBA 6, HBD 2, PSA 107.11, QED 0.45
Compound (SMILES): Cc1cnc(CNC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)cn1
InChIKey: JSKCBBJNQMKSTI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 2249 nM (pChEMBL 5.650000095367432)
Descriptors: MW 485.47, ALogP 2.49, HBA 7, HBD 1, PSA 104.21, QED 0.59
Compound (SMILES): O=C(NCc1nccs1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: NJJGBNUYIOHKAB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 476.48, ALogP 2.84, HBA 7, HBD 1, PSA 91.32, QED 0.61
Compound (SMILES): O=C(NCc1cocn1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: MWYSJSXKNVBMCX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.42, ALogP 2.38, HBA 7, HBD 1, PSA 104.46, QED 0.62
Compound (SMILES): O=C(NCc1ncco1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: XEAXCZWZDWQXTJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.42, ALogP 2.38, HBA 7, HBD 1, PSA 104.46, QED 0.62
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)o1
InChIKey: CFQCWHCUFFJKDW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 473.46, ALogP 3.29, HBA 6, HBD 1, PSA 91.57, QED 0.61
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)o1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: DKACSJZPBDPRDC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 527.43, ALogP 4, HBA 6, HBD 1, PSA 91.57, QED 0.5
Compound (SMILES): O=C(NCc1cc[nH]n1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: GNBJCOHTOQEGJR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.43, ALogP 2.11, HBA 6, HBD 2, PSA 107.11, QED 0.61
Compound (SMILES): CC(C(=O)N1CCN(c2ccc(C(=O)NCCC3CC3)nn2)CC1)(C(F)(F)F)C(F)(F)F
InChIKey: OXYOAVSPJRYTSY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.41, ALogP 2.79, HBA 5, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)/C=C\C(F)(F)F)CC2)nn1
InChIKey: XCQKWERVUSCEGP-ALCCZGGFSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.4, ALogP 1.77, HBA 5, HBD 1, PSA 78.43, QED 0.74
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)C3CC3C(F)(F)F)CC2)nn1
InChIKey: HQXYLBNTDXQOKS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.43, ALogP 1.85, HBA 5, HBD 1, PSA 78.43, QED 0.77
Compound (SMILES): CC1CCCCC1C(=O)N1CCN(c2ccc(C(=O)NCCC3CC3)nn2)CC1
InChIKey: RIKHYRIMBJOBEB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.54, ALogP 2.48, HBA 5, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)nn1
InChIKey: RCVPUPWQGZXUEJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 437.42, ALogP 2.58, HBA 6, HBD 1, PSA 91.57, QED 0.75
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cnc(Cl)nc3C(F)(F)F)CC2)nn1
InChIKey: GKRDSGDSMIVUKZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 483.88, ALogP 2.43, HBA 7, HBD 1, PSA 104.21, QED 0.63
Compound (SMILES): Cc1cc(C(=O)N2CCN(c3ccc(C(=O)NCCC4CC4)nn3)CC2)c(C(F)(F)F)o1
InChIKey: KJMXCRFBUNSWBZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 451.45, ALogP 2.89, HBA 6, HBD 1, PSA 91.57, QED 0.73
Compound (SMILES): N#Cc1ccccc1C(=O)N1CCN(c2ccc(C(=O)NCCC3CC3)nn2)CC1
InChIKey: PCDOGMVCJDRQNC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 1.84, HBA 6, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(=O)O)CC2)nn1
InChIKey: TYCBMGDCHIAROX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 1.67, HBA 6, HBD 2, PSA 115.73, QED 0.7
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3F)CC2)nn1
InChIKey: DZESEDNMYNFEEI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.45, ALogP 2.11, HBA 5, HBD 1, PSA 78.43, QED 0.81
Compound (SMILES): CN(C)c1ccccc1C(=O)N1CCN(c2ccc(C(=O)NCCC3CC3)nn2)CC1
InChIKey: YIOLCQFUHDXWJC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 422.53, ALogP 2.03, HBA 6, HBD 1, PSA 81.67, QED 0.74
Compound (SMILES): CN(C)c1ccc(Cl)c(C(=O)N2CCN(c3ccc(C(=O)NCCC4CC4)nn3)CC2)c1
InChIKey: GUAHBTVDUIQVBP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.98, ALogP 2.69, HBA 6, HBD 1, PSA 81.67, QED 0.69
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(F)ccc3Cl)CC2)nn1
InChIKey: LMLXNRYGWLSELC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 431.9, ALogP 2.76, HBA 5, HBD 1, PSA 78.43, QED 0.76
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(F)ccc3C(F)(F)F)CC2)nn1
InChIKey: QMZSSLLJQUFMHM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.45, ALogP 3.13, HBA 5, HBD 1, PSA 78.43, QED 0.66