lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(C(c2ccccc2)c2ccccc2)nc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: XBWJSDKSYBXGJG-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.51, ALogP 2.61, HBA 5, HBD 5, PSA 154.33, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nc(C(c2ccccc2)c2ccccc2)[nH]c1-c1ccccc1)C(=O)O
InChIKey: UGZOTXNTWGANNE-QFIPXVFZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 510.6, ALogP 3.7, HBA 4, HBD 6, PSA 156.98, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1c[nH]c(C(c2ccccc2)c2ccccc2)n1)C(=O)O
InChIKey: VQSBEOLLSPCBBL-KRWDZBQOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.5, ALogP 2.04, HBA 4, HBD 6, PSA 156.98, QED 0.16
Compound (SMILES): Cc1c(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)nc(C(c2ccccc2)c2ccccc2)n1C
InChIKey: PEHKXYVHFLFHLR-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 462.55, ALogP 2.35, HBA 5, HBD 5, PSA 146.12, QED 0.18
Compound (SMILES): Cc1nc(NC(=O)c2cc(CNC(=O)C(C)C)cnc2C(F)F)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: BZYSILFNUIGABU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: A0SYQ0
Assay: Inhibition of mPGES1 in LPS-induced dog whole blood assessed as suppression of PGE2 response pre-incubated for 30 mins followed by LPS addition and measured after 5 hrs by LC-MS/MS analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 495.45, ALogP 5.26, HBA 4, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIKey: AFXYSMQWYAWGIV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells using arachidonic acid as substrate assessed as inhibition of IL-1beta/TNF-alpha-induced PGE2 production incubated for 30 mins prior to substrate addition measured after 30 mins by EIA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.34, ALogP 5.62, HBA 3, HBD 2, PSA 71.09, QED 0.5
Compound (SMILES): COCc1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3c(Cl)cccc3C(F)(F)F)cc2[nH]1
InChIKey: CWUCHFDQGIOAID-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 551.35, ALogP 6.85, HBA 4, HBD 3, PSA 96.11, QED 0.24
Compound (SMILES): O=C(Nc1ccc2cnn(-c3ccc(Br)cc3)c(=O)c2c1)c1c(F)cccc1Cl
InChIKey: OLHAVUZFCRGFHC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 30 mins followed by IL-beta addition and measured after 16 to 20 hrs by HTRF assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 472.7, ALogP 5.19, HBA 4, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3c(=O)[nH]2)c1
InChIKey: OVIIAFMCTRQPMZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human whole blood assessed as inhibition of LPS-induced PGE2 production after overnight incubation
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 499.92, ALogP 6.2, HBA 3, HBD 2, PSA 74.85, QED 0.34
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: FFEXMHIYYSEWRO-RHNCMZPLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.5, ALogP 4.39, HBA 5, HBD 2, PSA 91.34, QED 0.61
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: FFEXMHIYYSEWRO-RZDIXWSQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human A2A receptor
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 438.5, ALogP 4.39, HBA 5, HBD 2, PSA 91.34, QED 0.61
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)CC1
InChIKey: HRSBAPZLUYCLLN-RHNCMZPLSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.96, ALogP 4.91, HBA 5, HBD 2, PSA 91.34, QED 0.57
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)CC1
InChIKey: HRSBAPZLUYCLLN-RZDIXWSQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK499 from human ERG
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.96, ALogP 4.91, HBA 5, HBD 2, PSA 91.34, QED 0.57
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: MCFBUIIRFZBRCU-RHNCMZPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK499 from human ERG
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 488.51, ALogP 5.27, HBA 5, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: MCFBUIIRFZBRCU-RZDIXWSQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled MK499 from human ERG
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 488.51, ALogP 5.27, HBA 5, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1
InChIKey: VDHZKMQNVHKLNZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 411.38, ALogP 4.81, HBA 3, HBD 0, PSA 64.41, QED 0.71
Compound (SMILES): N#Cc1ccc(C2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2CC(=O)N2CCC2)cc1
InChIKey: MAAIYZJSIBUOTJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of neutrophil elastase in human plasma using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate by fluorescence assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.47, ALogP 4.41, HBA 4, HBD 0, PSA 84.72, QED 0.63
Compound (SMILES): CCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1S(C)(=O)=O
InChIKey: LPHPBGSSYQRRMZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of neutrophil elastase in human plasma using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate by fluorescence assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 503.5, ALogP 4.6, HBA 5, HBD 0, PSA 98.55, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cc(C#N)ccc1C1C2=C(CCC2=O)N(c2cccc(C(F)F)c2)C(=O)N1C(=O)N1CC1
InChIKey: NJYDZYZDBMOWCU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of neutrophil elastase in human plasma using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate by fluorescence assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 526.52, ALogP 3.94, HBA 6, HBD 0, PSA 118.63, QED 0.56
Compound (SMILES): Cc1cc(N2C(=O)OC[C@@H]2C2CC2)nc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)n1
InChIKey: ZZVOXOXVAUNOJV-IFXJQAMLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as inhibition of [3C]2-hydroxyglutarate formation after 45 mins by LC-MS biochemical assay
Measurement: IC50 = 8.45 nM (pChEMBL 8.069999694824219)
Descriptors: MW 438.92, ALogP 4.53, HBA 7, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2C2CC2)n1)c1cn(-c2ccc(F)cc2)cn1
InChIKey: NVEOHQXXRXOYNO-YVEFUNNKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as inhibition of [3C]2-hydroxyglutarate formation after 45 mins by LC-MS biochemical assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.88, ALogP 4.36, HBA 7, HBD 1, PSA 85.17, QED 0.57
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)C2CC2)n1)c1ccc(CN2CCC(O)(C(F)(F)F)CC2)cc1F
InChIKey: IKPPFCUKLFZJEI-UPCLLVRISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as inhibition of [3C]2-hydroxyglutarate formation after 45 mins by LC-MS biochemical assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.56, ALogP 4.8, HBA 7, HBD 2, PSA 90.82, QED 0.49
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)C2CC2)n1)c1ccc(CN2CCC(N)CC2)c(F)c1
InChIKey: CFXVZZKUNLNHGU-IVCQMTBJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as inhibition of [3C]2-hydroxyglutarate formation after 45 mins by LC-MS biochemical assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 468.58, ALogP 3.84, HBA 7, HBD 2, PSA 96.61, QED 0.64
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(Cl)cc1
InChIKey: JRZHXPWLIFIBOK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cell membranes assessed as inhibition of OT-induced IP1 accumulation measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.79, ALogP 2.72, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(C(F)(F)F)cc1
InChIKey: BELMOVXJXHEYJT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cell membranes assessed as inhibition of OT-induced IP1 accumulation measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.34, ALogP 3.09, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)nc4)ccc3c(=O)[nH]2)c1
InChIKey: OZJJONNFMCAYOG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 500.91, ALogP 5.6, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CC(C)C(=O)NCc1cnc(C(F)F)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3c(=O)[nH]2)c1
InChIKey: XQAWRPQETUPQHC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as inhibition of IL-1beta-induced PGE2 production incubated for 30 mins prior to IL-1beta challenge measured after 18 to 24 hrs
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 516.47, ALogP 5.88, HBA 4, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ncc3c(=O)[nH]2)c1
InChIKey: SXZOHBBSSIEDDY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as inhibition of IL-1beta-induced PGE2 production incubated for 30 mins prior to IL-1beta challenge measured after 18 to 24 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.91, ALogP 5.6, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3nc(-c4ccc(C(F)(F)F)cc4)ccc3c(=O)[nH]2)c1
InChIKey: VGZHNZPNCFKKSD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as inhibition of IL-1beta-induced PGE2 production incubated for 30 mins prior to IL-1beta challenge measured after 18 to 24 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.91, ALogP 5.6, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CC(C)C(=O)NCc1cnc(C(F)F)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ncc3c(=O)[nH]2)c1
InChIKey: NXZOLQYZYQOURS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as inhibition of IL-1beta-induced PGE2 production incubated for 30 mins prior to IL-1beta challenge measured after 18 to 24 hrs
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 517.46, ALogP 5.28, HBA 5, HBD 2, PSA 100.63, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCSCC3)O2)CC1
InChIKey: AKODHNGEOUFORT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.51, ALogP 2.46, HBA 6, HBD 0, PSA 34.17, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCOCC3)O2)CC1
InChIKey: UNSHPSDZXKDZDW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 348.44, ALogP 1.74, HBA 6, HBD 0, PSA 43.4, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(Cc4ccccc4)CC3)O2)CC1
InChIKey: LRLMUKKGKWCSTQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 437.58, ALogP 3.22, HBA 6, HBD 0, PSA 37.41, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CC[S+]([O-])CC3)O2)CC1
InChIKey: IKKMDDGWCWRWDI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 380.51, ALogP 1.47, HBA 6, HBD 0, PSA 57.23, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCS(=O)(=O)CC3)O2)CC1
InChIKey: BQWXWYVQIVCGBP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.51, ALogP 1.14, HBA 7, HBD 0, PSA 68.31, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCNCC3)O2)CC1
InChIKey: BQGYIRQTWGRQRL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 347.46, ALogP 1.31, HBA 6, HBD 1, PSA 46.2, QED 0.89
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(c4ccccc4)CC3)O2)CC1
InChIKey: YMCAXSPZJNPMHX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 423.56, ALogP 3.23, HBA 6, HBD 0, PSA 37.41, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(c4ccccn4)CC3)O2)CC1
InChIKey: FHQARSACZPJNBL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 424.55, ALogP 2.62, HBA 7, HBD 0, PSA 50.3, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)c4ccccc4)CC3)O2)CC1
InChIKey: LVRQFEKCQMNAQB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 451.57, ALogP 2.87, HBA 6, HBD 0, PSA 54.48, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)O2)CC1
InChIKey: AEOKAVWIADBGHU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 519.56, ALogP 3.88, HBA 6, HBD 0, PSA 54.48, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)c4ccco4)CC3)O2)CC1
InChIKey: RMARPDOMKGOSCL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.53, ALogP 2.46, HBA 7, HBD 0, PSA 67.62, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C4CCCCC4)CC3)O2)CC1
InChIKey: OKPOTQGIJMVOCK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.62, ALogP 3.13, HBA 6, HBD 0, PSA 54.48, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C4CCCN4)CC3)O2)CC1
InChIKey: PCMIZIOZMQFVGQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.58, ALogP 1.3, HBA 7, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(C)=O)CC3)O2)CC1
InChIKey: ZPEUIKDDMPOHBF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 1.57, HBA 6, HBD 0, PSA 54.48, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C(F)(F)F)CC3)O2)CC1
InChIKey: RPHOENXERNUVOJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 443.47, ALogP 2.11, HBA 6, HBD 0, PSA 54.48, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccccc4)CC3)O2)CC1
InChIKey: BVRXELLJAMJMOD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 487.62, ALogP 2.41, HBA 7, HBD 0, PSA 71.55, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)O2)CC1
InChIKey: VQLNHQYXLDPOCF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 501.65, ALogP 2.72, HBA 7, HBD 0, PSA 71.55, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)O2)CC1
InChIKey: POAIEWIIIXKJRN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 522.07, ALogP 3.07, HBA 7, HBD 0, PSA 71.55, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)O2)CC1
InChIKey: QCESWGLBLOFLSN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 571.62, ALogP 3.31, HBA 8, HBD 0, PSA 80.78, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)O2)CC1
InChIKey: KTBIQCRMHWZGGG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.62, ALogP 2.32, HBA 9, HBD 0, PSA 114.69, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)O2)CC1
InChIKey: YGIDWKQNKMDZJW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 532.62, ALogP 2.32, HBA 9, HBD 0, PSA 114.69, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4cccs4)CC3)O2)CC1
InChIKey: BHUCMEWUSAGOPR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 493.65, ALogP 2.48, HBA 8, HBD 0, PSA 71.55, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(C)(=O)=O)CC3)O2)CC1
InChIKey: BWIJSERURKMDCF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 425.55, ALogP 0.98, HBA 7, HBD 0, PSA 71.55, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)Nc4ccccc4)CC3)O2)CC1
InChIKey: FNKLENUNYYYGFY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 466.58, ALogP 3.26, HBA 6, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): CCCCNC(=O)N1CCC2(CC1)OCC(CN1CCN(c3ccccc3OC)CC1)O2
InChIKey: TXHNBTNTYPCQQT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 446.59, ALogP 2.53, HBA 6, HBD 1, PSA 66.51, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)NC(C)(C)C)CC3)O2)CC1
InChIKey: MUMWILQJBILXOV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.59, ALogP 2.53, HBA 6, HBD 1, PSA 66.51, QED 0.77
Compound (SMILES): O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)NC2CCCC(C(=O)O)C2)c1
InChIKey: HRJWSEPIRZRGCL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.73, ALogP 6.28, HBA 6, HBD 3, PSA 131.39, QED 0.19
Compound (SMILES): O=C(O)c1ccc(OCCCc2ccc(OCCCCOc3ccccc3)cc2)c(C(=O)NC2CCCC(C(=O)O)C2)c1
InChIKey: GKPAULTWHHPIHX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 589.69, ALogP 6.01, HBA 6, HBD 3, PSA 131.39, QED 0.17
Compound (SMILES): CCN(CC)C(=O)/C=C(\C)c1ccc2oc(C(=O)c3ccc(C#N)cc3)c(NC(=O)/C(C#N)=C(/C)O)c2c1
InChIKey: XNKVKPDZYYECOF-DNHURMHYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 510.55, ALogP 5.1, HBA 7, HBD 2, PSA 147.43, QED 0.19
Compound (SMILES): O=C(Nc1cccc2c1OC(C(=O)O)CN2)c1ccc(OCCCCc2ccccc2)cc1
InChIKey: YJUXNXKALPZZEU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 446.5, ALogP 4.6, HBA 5, HBD 3, PSA 96.89, QED 0.42
Compound (SMILES): CC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: IMSUYCTYIZAUQJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 488.54, ALogP 4.54, HBA 5, HBD 2, PSA 105.17, QED 0.43
Compound (SMILES): CCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: PFNRBMQQVYAWLP-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.57, ALogP 4.93, HBA 5, HBD 2, PSA 105.17, QED 0.38
Compound (SMILES): CCCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: XVRFPOJZAQIRMJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.59, ALogP 5.32, HBA 5, HBD 2, PSA 105.17, QED 0.33
Compound (SMILES): O=C(O)CCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: XXFIWZPRMVGKBH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 546.58, ALogP 4.38, HBA 6, HBD 3, PSA 142.47, QED 0.28
Compound (SMILES): O=C(O)CCCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: WJAVSSKFTCSRBJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 560.6, ALogP 4.77, HBA 6, HBD 3, PSA 142.47, QED 0.25
Compound (SMILES): O=C(O)CCCCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: GDNFOLXYEODGCP-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 574.63, ALogP 5.16, HBA 6, HBD 3, PSA 142.47, QED 0.22
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: CCNFJZLJCWVIGY-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 532.59, ALogP 4.86, HBA 6, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): O=C(O)CCCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: SLUKVGDEBHNLTK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 546.62, ALogP 5.25, HBA 6, HBD 3, PSA 125.4, QED 0.23
Compound (SMILES): O=C(O)CCCCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: AJWHKNGJIRLMHT-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 560.65, ALogP 5.64, HBA 6, HBD 3, PSA 125.4, QED 0.2
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCc4ccccc4)cc3)cccc21
InChIKey: DOZMGZVZFNWUJS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 518.57, ALogP 4.47, HBA 6, HBD 3, PSA 125.4, QED 0.3
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCCc4ccccc4)cc3)cccc21
InChIKey: BYTUMFJCBKNJKZ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 546.62, ALogP 5.25, HBA 6, HBD 3, PSA 125.4, QED 0.23
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCOc4ccccc4)cc3)cccc21
InChIKey: AMPOMGVQYYHAGU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 520.54, ALogP 3.91, HBA 7, HBD 3, PSA 134.63, QED 0.3
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCOc4ccccc4)cc3)cccc21
InChIKey: QJLULXIBQDCMAN-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 534.57, ALogP 4.3, HBA 7, HBD 3, PSA 134.63, QED 0.27
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIKey: IRNLQQDWCBJNCF-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 548.59, ALogP 4.69, HBA 7, HBD 3, PSA 134.63, QED 0.25
Compound (SMILES): O=C(O)CCCN1C[C@H](C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: CCNFJZLJCWVIGY-AREMUKBSSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 532.59, ALogP 4.86, HBA 6, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): O=C(O)CCCN1C[C@@H](C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: CCNFJZLJCWVIGY-SANMLTNESA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 532.59, ALogP 4.86, HBA 6, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): N#C/C=C/c1cc(Cl)cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: QQWLDKMLZHRQRI-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 409.83, ALogP 3.6, HBA 6, HBD 1, PSA 97.11, QED 0.6
Compound (SMILES): N#Cc1cc2c(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cccn2c1
InChIKey: UUVBMMWJHPNLHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase by fluorescence assay
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 388.38, ALogP 2.53, HBA 7, HBD 1, PSA 101.52, QED 0.55
Compound (SMILES): N#Cc1cc2c(Oc3ccc(F)cc3OCCn3ccc(=O)[nH]c3=O)cc(F)cn2c1
InChIKey: ZZRRYEXYIVBDNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase p66/p51 Y181C mutant expressed in Escherichia coli BL21 (DE3) pLysS cells preincubated followed by primer/template addition and measured after 30 mins by picogreen dye-based fluorescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 424.36, ALogP 2.81, HBA 7, HBD 1, PSA 101.52, QED 0.51
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(Cl)c12)C(=O)C1CC1
InChIKey: MXCITYBBHNEEFF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.89, ALogP 5.22, HBA 4, HBD 1, PSA 75.43, QED 0.5
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(F)c12)C(=O)C1CC1
InChIKey: XSBJCXNQJRDCPC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 463.43, ALogP 4.7, HBA 4, HBD 1, PSA 75.43, QED 0.52
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(OC)c12)C(=O)C1CC1
InChIKey: CCTWRXSUSUIJSL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 475.47, ALogP 4.57, HBA 5, HBD 1, PSA 84.66, QED 0.52
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(C)c12)C(=O)C1CC1
InChIKey: NTGOEBHAFRELKM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 459.47, ALogP 4.87, HBA 4, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(C#N)c12)C(=O)C1CC1
InChIKey: PTRUMEZBFVMBQS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 470.45, ALogP 4.44, HBA 5, HBD 1, PSA 99.22, QED 0.55
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(Cl)cc12)C(=O)C1CC1
InChIKey: LFQDXYQEUARLEY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.89, ALogP 5.22, HBA 4, HBD 1, PSA 75.43, QED 0.5
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(C)cc12)C(=O)C1CC1
InChIKey: YIXGPYHEYGDUCW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 459.47, ALogP 4.87, HBA 4, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(F)cc12)C(=O)C1CC1
InChIKey: IFZLETSCLIHPJZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 463.43, ALogP 4.7, HBA 4, HBD 1, PSA 75.43, QED 0.52
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(Cl)c(F)c12)C(=O)C1CC1
InChIKey: CUPMQTQEACOERL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.88, ALogP 5.36, HBA 4, HBD 1, PSA 75.43, QED 0.45
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(F)c(Cl)c12)C(=O)C1CC1
InChIKey: QFHOFTBURDUYQH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 497.88, ALogP 5.36, HBA 4, HBD 1, PSA 75.43, QED 0.45
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: KGBYKYDRYYERIX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 459.47, ALogP 4.74, HBA 4, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C(F)F)nc21)C(=O)C1CC1
InChIKey: SMBKYGLBVOJNGD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 495.45, ALogP 5.37, HBA 4, HBD 1, PSA 75.43, QED 0.43
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
InChIKey: FRAOYGZBTRQIIP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 386.41, ALogP 4.34, HBA 6, HBD 3, PSA 96.37, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(C)nc2cc1O
InChIKey: FTPRXFGKAYDBGZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.44, ALogP 4.65, HBA 6, HBD 3, PSA 96.37, QED 0.45
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCO
InChIKey: YBJZSILFXVVNBY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 430.46, ALogP 4.01, HBA 7, HBD 3, PSA 105.6, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(=O)O
InChIKey: VAJKCEBFUQHYLC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 444.45, ALogP 4.1, HBA 7, HBD 3, PSA 122.67, QED 0.37
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(N)=O
InChIKey: BWBXMAUREFHJBK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 443.46, ALogP 3.5, HBA 7, HBD 3, PSA 128.46, QED 0.38
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(N)nc2cc1O
InChIKey: PHIBSMYTSFICFG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.43, ALogP 3.92, HBA 7, HBD 4, PSA 122.39, QED 0.4
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCc3ccccn3)nc2cc1O
InChIKey: LCHQFTFHRSXLRC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.57, ALogP 5.39, HBA 8, HBD 4, PSA 121.29, QED 0.21
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)ccc1O
InChIKey: NTSFJJIHHGTJMZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 363.37, ALogP 3.3, HBA 5, HBD 3, PSA 100.55, QED 0.65
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: QFXQBOSIGGGQEW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 378.34, ALogP 3.2, HBA 6, HBD 3, PSA 134.46, QED 0.46