lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: OJFZABMXYNBVEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 477.87, ALogP 5.48, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIKey: LZXBYWPKXVEZFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 477.87, ALogP 5.48, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC3)ccn1
InChIKey: VADJPVYODYCBSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 503.91, ALogP 5.65, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(CN)c(C(F)(F)F)c2)CC3)ccn1
InChIKey: DTTIYMKMNDLWNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 498.51, ALogP 4.45, HBA 5, HBD 3, PSA 106.34, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1
InChIKey: GOMBEKULXIGEDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.51, ALogP 4.45, HBA 5, HBD 3, PSA 106.34, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)C[C@@H](C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1
InChIKey: LFYSMIYDLWRAKU-SFHVURJKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.51, ALogP 5.05, HBA 5, HBD 3, PSA 106.34, QED 0.44
Compound (SMILES): NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: USXXPFFCBBHACO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 524.54, ALogP 5.44, HBA 5, HBD 3, PSA 106.34, QED 0.38
Compound (SMILES): NCc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: USXXPFFCBBHACO-IBGZPJMESA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.54, ALogP 5.44, HBA 5, HBD 3, PSA 106.34, QED 0.38
Compound (SMILES): NCc1cc(NC(=O)[C@@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: USXXPFFCBBHACO-LJQANCHMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 524.54, ALogP 5.44, HBA 5, HBD 3, PSA 106.34, QED 0.38
Compound (SMILES): CN(C)Cc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: HHNZAJOXHSVYML-NRFANRHFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 552.6, ALogP 6.05, HBA 5, HBD 2, PSA 83.56, QED 0.36
Compound (SMILES): CC(C)NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: CFHYBQICSRKUFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 566.62, ALogP 6.48, HBA 5, HBD 3, PSA 92.35, QED 0.28
Compound (SMILES): CC(C)NCc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: KMAPDDXWMUJZRU-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 552.6, ALogP 6.02, HBA 5, HBD 3, PSA 92.35, QED 0.33
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: WYRQQURJJXPEAL-XMMPIXPASA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 552.6, ALogP 5.59, HBA 5, HBD 2, PSA 83.56, QED 0.38
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: WYRQQURJJXPEAL-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 552.6, ALogP 5.59, HBA 5, HBD 2, PSA 83.56, QED 0.38
Compound (SMILES): CNCc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: CHOXZXLXXUVMGG-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 524.54, ALogP 4.78, HBA 5, HBD 3, PSA 92.35, QED 0.43
Compound (SMILES): O=C(NC(=O)c1ccc2c(c1)OCO2)Nc1ccc(O)c(Cl)c1
InChIKey: FKXFNKGMURVCLI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 334.71, ALogP 2.74, HBA 5, HBD 3, PSA 96.89, QED 0.73
Compound (SMILES): O=C(NC(=O)c1ccc2c(c1)OCO2)Nc1cccc(Cl)c1
InChIKey: BNSIXTRSQGXGNC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.72, ALogP 3.03, HBA 4, HBD 2, PSA 76.66, QED 0.89
Compound (SMILES): O=C(NC(=O)c1ccc2c(c1)OCO2)Nc1ccc(Cl)c(Cl)c1
InChIKey: MBTBKQZQTIGPMG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.16, ALogP 3.68, HBA 4, HBD 2, PSA 76.66, QED 0.86
Compound (SMILES): O=C(NC(=O)c1ccc2c(c1)OCO2)Nc1cccc(C(F)(F)F)c1
InChIKey: IATNFTWHACUJIT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.27, ALogP 3.4, HBA 4, HBD 2, PSA 76.66, QED 0.87
Compound (SMILES): CC(C)Oc1cccc(NC(=O)NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: JGRUXCRLCVGCBQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.35, ALogP 3.16, HBA 5, HBD 2, PSA 85.89, QED 0.89
Compound (SMILES): O=C(NC(=O)c1ccc2c(c1)OCO2)Nc1cccc(-c2ccccc2)c1
InChIKey: AANWVQVQZDEWDD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 4.04, HBA 4, HBD 2, PSA 76.66, QED 0.74
Compound (SMILES): O=C(NC(=O)c1ccc2c(c1)OCO2)Nc1ccc(-c2ccccc2)cc1
InChIKey: FUKKQWBBCLEYHV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 4.04, HBA 4, HBD 2, PSA 76.66, QED 0.74
Compound (SMILES): CN(C(=O)Nc1cccc(Cl)c1)C(=O)c1ccc2c(c1)OCO2
InChIKey: IZAUMBYPBQPFPK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.74, ALogP 3.37, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): CN(C(=O)c1ccc2c(c1)OCO2)C(=O)N(C)c1cccc(Cl)c1
InChIKey: MOSCZDBBLMLSFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.77, ALogP 3.4, HBA 4, HBD 0, PSA 59.08, QED 0.84
Compound (SMILES): N=C(NC(=O)c1ccc2c(c1)OCO2)Nc1cccc(Cl)c1
InChIKey: KFUUNCWBPPWRGB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.73, ALogP 2.85, HBA 4, HBD 3, PSA 83.44, QED 0.59
Compound (SMILES): Clc1ccc(Nc2noc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIKey: LBHMEWRYOZNMST-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.16, ALogP 4.52, HBA 6, HBD 1, PSA 69.41, QED 0.75
Compound (SMILES): O=C(NC(=O)c1cccc(Cl)c1)Nc1ccc2c(c1)OCO2
InChIKey: WUBGHFSWIKTSQG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.72, ALogP 3.03, HBA 4, HBD 2, PSA 76.66, QED 0.89
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc12
InChIKey: WOMTXGGBILJJNX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.32, ALogP 3.4, HBA 5, HBD 2, PSA 88.91, QED 0.65
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: JJPOCVQOQBXDOT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.8, ALogP 4.27, HBA 5, HBD 0, PSA 57.26, QED 0.49
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(F)c3)cc2o1
InChIKey: HHHMOHRIHKZBMD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 350.35, ALogP 3.76, HBA 5, HBD 0, PSA 57.26, QED 0.51
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2o1
InChIKey: ABYADXYJTVWBHA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 400.36, ALogP 4.64, HBA 5, HBD 0, PSA 57.26, QED 0.46
Compound (SMILES): Cc1cccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)c1
InChIKey: LUQZKXYNYVTKLY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 346.39, ALogP 3.93, HBA 5, HBD 0, PSA 57.26, QED 0.51
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2o1
InChIKey: SAOHYTLBHRCWIT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 416.36, ALogP 4.52, HBA 6, HBD 0, PSA 66.49, QED 0.43
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2o1
InChIKey: SPIWIFUAIGGWMR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.36, ALogP 3.53, HBA 7, HBD 0, PSA 100.4, QED 0.29
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccc(F)cc3)cc2o1
InChIKey: WZGIZEPXDDWESO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 350.35, ALogP 3.76, HBA 5, HBD 0, PSA 57.26, QED 0.51
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccc(Cl)cc3)cc2o1
InChIKey: ZFELUXBLPCVFBV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 366.8, ALogP 4.27, HBA 5, HBD 0, PSA 57.26, QED 0.49
Compound (SMILES): COc1ccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1
InChIKey: UWOFKXQBCKSFJQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 362.39, ALogP 3.63, HBA 6, HBD 0, PSA 66.49, QED 0.49
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2o1
InChIKey: ZAHRTXYUTYHLLU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 416.36, ALogP 4.52, HBA 6, HBD 0, PSA 66.49, QED 0.43
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cc(F)cc(F)c3)cc2o1
InChIKey: AUMPZNGHFBRUEG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 368.34, ALogP 3.9, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccc(F)c(F)c3)cc2o1
InChIKey: TUPAPEGOVMHAJY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 368.34, ALogP 3.9, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(Oc3cccc(F)c3)cc2o1
InChIKey: MIDTWNZTIOXMOF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 336.32, ALogP 3.97, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(Oc3cccc(Cl)c3)cc2o1
InChIKey: FKPNHEVYNWYAOD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 352.78, ALogP 4.48, HBA 5, HBD 0, PSA 57.26, QED 0.51
Compound (SMILES): COc1cccc(Oc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)c1
InChIKey: AGUAUTLGGPRVJG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 348.36, ALogP 3.84, HBA 6, HBD 0, PSA 66.49, QED 0.51
Compound (SMILES): Cc1ccc(Oc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1
InChIKey: NVYLTWJDGUXFDW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 332.36, ALogP 4.14, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(Oc3ccc(Cl)cc3)cc2o1
InChIKey: SMXDRHMBJXRNSL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 352.78, ALogP 4.48, HBA 5, HBD 0, PSA 57.26, QED 0.51
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1
InChIKey: UPOIFXTXEVEBSE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 343.34, ALogP 3.7, HBA 6, HBD 0, PSA 81.05, QED 0.53
Compound (SMILES): CC(=O)c1ccc(Oc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1
InChIKey: CFLPIPHSGIPRBN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 360.37, ALogP 4.03, HBA 6, HBD 0, PSA 74.33, QED 0.4
Compound (SMILES): CN(C)c1ccc(Oc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1
InChIKey: SPHJXLJIUFXOQM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 361.4, ALogP 3.9, HBA 6, HBD 0, PSA 60.5, QED 0.5
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(Oc3cc(F)cc(F)c3)cc2o1
InChIKey: HWBAYCLQCSHWIO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 354.31, ALogP 4.11, HBA 5, HBD 0, PSA 57.26, QED 0.52
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(Oc3ccc(F)c(F)c3)cc2o1
InChIKey: HUXMMWKRIINTDW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 354.31, ALogP 4.11, HBA 5, HBD 0, PSA 57.26, QED 0.52
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(Nc3ccccc3)cc2o1
InChIKey: VKMXAGGLAOGTBX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 317.35, ALogP 3.78, HBA 5, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(O)cc2o1
InChIKey: OJTHYVROBWHTAH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 242.23, ALogP 1.74, HBA 5, HBD 1, PSA 68.26, QED 0.69
Compound (SMILES): COc1ccc2c(C(c3ccccc3)n3ccnc3)cc(=O)oc2c1
InChIKey: KGQBLIWKILTMQP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 332.36, ALogP 3.64, HBA 5, HBD 0, PSA 57.26, QED 0.54
Compound (SMILES): O=c1cc(C(c2ccccc2)n2ccnc2)c2ccc(Oc3ccccc3)cc2o1
InChIKey: JQTSSMHIURWNCO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 394.43, ALogP 5.42, HBA 5, HBD 0, PSA 57.26, QED 0.37
Compound (SMILES): O=c1cc(C(c2ccccc2)n2ccnc2)c2ccc(Oc3ccc(F)c(F)c3)cc2o1
InChIKey: SBRYQYVWUVLSED-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 430.41, ALogP 5.7, HBA 5, HBD 0, PSA 57.26, QED 0.34
Compound (SMILES): O=c1cc(C(c2ccc(Cl)cc2)n2ccnc2)c2ccc(Oc3ccccc3)cc2o1
InChIKey: OUIPCNQCTPOAKI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 428.88, ALogP 6.07, HBA 5, HBD 0, PSA 57.26, QED 0.32
Compound (SMILES): N#Cc1ccc(C(c2cc(=O)oc3cc(Oc4ccccc4)ccc23)n2ccnc2)cc1
InChIKey: OCFWPXXJDSITMW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.44, ALogP 5.29, HBA 6, HBD 0, PSA 81.05, QED 0.36
Compound (SMILES): O=c1oc2cc(Oc3ccccc3)ccc2cc1C(c1ccccc1)n1ccnc1
InChIKey: KCMUQTJQMNXKSS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione as a substrate
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 394.43, ALogP 5.42, HBA 5, HBD 0, PSA 57.26, QED 0.37
Compound (SMILES): CSc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: GHASTEVBLRFHJB-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 409.58, ALogP 4.85, HBA 4, HBD 2, PSA 63.32, QED 0.41
Compound (SMILES): CCc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: MUNRJWLNSOFTGH-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 391.54, ALogP 4.69, HBA 3, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): CCCc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: UAWXOHNBCTWLGC-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 405.56, ALogP 5.08, HBA 3, HBD 2, PSA 63.32, QED 0.49
Compound (SMILES): CC(C)c1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: JZJXBBRJALGDAW-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 405.56, ALogP 5.25, HBA 3, HBD 2, PSA 63.32, QED 0.5
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: GPTBUCQREHLVEC-SANMLTNESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki = 3263.7 nM (pChEMBL 5.489999771118164)
Descriptors: MW 445.63, ALogP 6.17, HBA 3, HBD 2, PSA 63.32, QED 0.41
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: VUGRSCSBFOUEBX-SANMLTNESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki = 1349.7 nM (pChEMBL 5.869999885559082)
Descriptors: MW 439.58, ALogP 5.79, HBA 3, HBD 2, PSA 63.32, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: HVICNYDIWPVGLL-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki = 428.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 419.59, ALogP 5.42, HBA 3, HBD 2, PSA 63.32, QED 0.5
Compound (SMILES): CCCCc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: TZVDFKIMDUNFSZ-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 419.59, ALogP 5.47, HBA 3, HBD 2, PSA 63.32, QED 0.43
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(I)cc1)C(=O)O
InChIKey: QSPKVMUWYRTXFZ-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 489.38, ALogP 4.73, HBA 3, HBD 2, PSA 63.32, QED 0.37
Compound (SMILES): NC(CSC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)O)cc1)C(=O)O
InChIKey: QKYAXIWENMQTNC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki = 2536.3 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.49, ALogP 3.82, HBA 4, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CCC(C)C(SC[C@H](N)C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: AEXWHNCQYTYTMP-PKHIMPSTSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 343.49, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.76
Compound (SMILES): CCC(CC)C(SC[C@H](N)C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: UPMORWMOEKXBSP-IBGZPJMESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki = 302.1 nM (pChEMBL 6.519999980926514)
Descriptors: MW 357.52, ALogP 4.51, HBA 3, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1cccs1)C(=O)O
InChIKey: OPUAGXNQMHFBBE-KRWDZBQOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki = 58333 nM (pChEMBL 4.230000019073486)
Descriptors: MW 369.51, ALogP 4.19, HBA 4, HBD 2, PSA 63.32, QED 0.66
Compound (SMILES): Oc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(O)c(O)c2)cc1O
InChIKey: OQSOTSIYXPYTRE-GNTOHDJUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 21860 nM (pChEMBL 4.659999847412109)
Descriptors: MW 330.34, ALogP 2.58, HBA 6, HBD 4, PSA 99.38, QED 0.63
Compound (SMILES): c1ccc(Cc2cn(CCc3c[nH]cn3)nn2)cc1
InChIKey: ALQGNVPKKTWRPO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 253.31, ALogP 1.83, HBA 4, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): c1ccc(Cc2cn(CCCc3c[nH]cn3)nn2)cc1
InChIKey: CPWCCIJQANDZQE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 267.34, ALogP 2.22, HBA 4, HBD 1, PSA 59.39, QED 0.74
Compound (SMILES): c1ccc(Cc2cn(CCCCc3c[nH]cn3)nn2)cc1
InChIKey: HAVVGSKWBWZXIO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 281.36, ALogP 2.61, HBA 4, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): c1nc(CCCn2cc(CN3CCCCC3)nn2)c[nH]1
InChIKey: XHELVODKXMYFLK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 274.37, ALogP 1.62, HBA 5, HBD 1, PSA 62.63, QED 0.87
Compound (SMILES): CN1CCN(Cc2cn(CCCc3c[nH]cn3)nn2)CC1
InChIKey: MXVSWHVQKWOCDV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 289.39, ALogP 0.38, HBA 6, HBD 1, PSA 65.87, QED 0.83
Compound (SMILES): CC(C)(C)c1cn(CCCc2c[nH]cn2)nn1
InChIKey: ZFDZUBGJLKYAKC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 233.32, ALogP 1.93, HBA 4, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): CCCCCc1cn(CCCc2c[nH]cn2)nn1
InChIKey: MMXFVUGZZAXQNG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 247.35, ALogP 2.37, HBA 4, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): c1nc(CCCn2cc(CC3CCCCC3)nn2)c[nH]1
InChIKey: WNDPQJQMFPORJY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 273.38, ALogP 2.76, HBA 4, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): Nc1nc(=O)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MIKUYHXYGGJMLM-UUOKFMHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 283.24, ALogP -2.69, HBA 9, HBD 5, PSA 159.51, QED 0.4
Compound (SMILES): c1nc(CCn2cc(CC3CCCCC3)nn2)c[nH]1
InChIKey: KUWPQNYVWRUDNF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 259.36, ALogP 2.37, HBA 4, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): c1nc(CCCCn2cc(CC3CCCCC3)nn2)c[nH]1
InChIKey: KTBGOCBJUUOAMQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 287.41, ALogP 3.15, HBA 4, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): c1nc(CCCn2cc(C3CCCCC3)nn2)c[nH]1
InChIKey: DFXVOYQWLICYQI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 259.36, ALogP 2.68, HBA 4, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): c1nc(CCCn2cc(CCC3CCCCC3)nn2)c[nH]1
InChIKey: KXTUUFGXZCWFKF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 287.41, ALogP 3.15, HBA 4, HBD 1, PSA 59.39, QED 0.85
Compound (SMILES): CCCCCCCc1cn(CCCc2c[nH]cn2)nn1
InChIKey: SNEWMZUDBQVWAO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 275.4, ALogP 3.15, HBA 4, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): CC(c1cn(CCCc2c[nH]cn2)nn1)C1CCCCC1
InChIKey: PARJGQCKHQBNLB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 287.41, ALogP 3.32, HBA 4, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): c1nc(CCCn2cc(CC3CCCCCC3)nn2)c[nH]1
InChIKey: VQTUECJHHAWNKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 287.41, ALogP 3.15, HBA 4, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): c1nc(CCCn2cc(CC3CCCC3)nn2)c[nH]1
InChIKey: UKHIUWLEJYNXSB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 259.36, ALogP 2.37, HBA 4, HBD 1, PSA 59.39, QED 0.87
Compound (SMILES): c1nc(CCn2cc(CC3CCCC3)nn2)c[nH]1
InChIKey: SBAPLMPNRPQJSQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 245.33, ALogP 1.98, HBA 4, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): CC(c1cn(CCc2c[nH]cn2)nn1)C1CCCCC1
InChIKey: PLWRIVWTXYHFIP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 273.38, ALogP 2.93, HBA 4, HBD 1, PSA 59.39, QED 0.91
Compound (SMILES): c1cn(CCCn2cc(CC3CCCCC3)nn2)cn1
InChIKey: URLZEOPFRQZBGW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.38, ALogP 2.69, HBA 5, HBD 0, PSA 48.53, QED 0.81
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1c(CC2CCCCC2)nnn1CCCN1CCOCC1
InChIKey: KDIJERDCJCSRMS-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 292.43, ALogP 2.12, HBA 5, HBD 0, PSA 43.18, QED 0.81
Compound (SMILES): CN1CCN(CCCn2cc(CC3CCCCC3)nn2)CC1
InChIKey: ICSIZZWCCMPDKQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.47, ALogP 2.04, HBA 5, HBD 0, PSA 37.19, QED 0.81
Compound (SMILES): c1c(CC2CCCCC2)nnn1CCCN1CCCCC1
InChIKey: OYMQULTUNYMDLK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 290.46, ALogP 3.28, HBA 4, HBD 0, PSA 33.95, QED 0.81
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1c(CN2CCCCC2)nnn1CCCN1CCCCC1
InChIKey: OITXUGHARHDJOE-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.44, ALogP 2.14, HBA 5, HBD 0, PSA 37.19, QED 0.8
Compound (SMILES): c1ccc(Cn2cc(CCCc3c[nH]cn3)nn2)cc1
InChIKey: DVFOKMURHSLYHD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 267.34, ALogP 2.22, HBA 4, HBD 1, PSA 59.39, QED 0.74
Compound (SMILES): Clc1ccc(Cn2cc(CCCc3c[nH]cn3)nn2)cc1Cl
InChIKey: WLZIEQKPOAKLAQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 336.23, ALogP 3.53, HBA 4, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): c1nc(CCCc2cn(CC3CCCCC3)nn2)c[nH]1
InChIKey: NJFFBAFKMJPFCY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 273.38, ALogP 2.76, HBA 4, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): c1nc(CCCc2cn(CCC3CCCCC3)nn2)c[nH]1
InChIKey: QFSZWUXEDROPRC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 287.41, ALogP 3.15, HBA 4, HBD 1, PSA 59.39, QED 0.85
Compound (SMILES): c1nc(CCCc2cn(C3CCCCCC3)nn2)c[nH]1
InChIKey: SUTQRMPREIHWHT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 273.38, ALogP 3.07, HBA 4, HBD 1, PSA 59.39, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(N(C)C)cc2)CC1
InChIKey: LBZHOUJGVUYWGV-UHFFFAOYSA-N
Target: AP-2 complex subunit sigma (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62744
Assay: Displacement of [3H]-DTG from rat sigma2 receptor by liquid scintillation counting
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.56, ALogP 3.09, HBA 5, HBD 1, PSA 48.05, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(CCF)cc2)CC1
InChIKey: JKYLHNIPTDCTPH-UHFFFAOYSA-N
Target: AP-2 complex subunit sigma (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62744
Assay: Displacement of [3H]-DTG from rat sigma2 receptor by liquid scintillation counting
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 413.54, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(OCCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: AMTKMJBLJKYBIO-UHFFFAOYSA-N
Target: AP-2 complex subunit sigma (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62744
Assay: Displacement of [3H]-DTG from rat sigma2 receptor by liquid scintillation counting
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 429.54, ALogP 3.38, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(OCCOCCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: DJJCDUFRAMGTQZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 473.59, ALogP 3.39, HBA 6, HBD 1, PSA 63.27, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(OCCOCCOCCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: IHRIXUFMCUTSNI-UHFFFAOYSA-N
Target: AP-2 complex subunit sigma (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62744
Assay: Displacement of [3H]-DTG from rat sigma2 receptor by liquid scintillation counting
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 517.64, ALogP 3.41, HBA 7, HBD 1, PSA 72.5, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(CCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: VVYFKTZMBUJGJO-FXRZFVDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.52, ALogP 3.32, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(OCCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: KQSUUKAUBWPOJS-FXRZFVDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 427.52, ALogP 3.15, HBA 5, HBD 1, PSA 54.04, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(OCCOCCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: BPZQCYPHZMCKAV-FXRZFVDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 471.57, ALogP 3.17, HBA 6, HBD 1, PSA 63.27, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc(C)ccc2OCCF)CC1.O=C(O)C(=O)O
InChIKey: NRTFYCFFFRQJLU-IPZCTEOASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 441.55, ALogP 3.46, HBA 5, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc(Br)ccc2OCCF)CC1.O=C(O)C(=O)O
InChIKey: ISADQJUEOVPKML-FXRZFVDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 506.42, ALogP 3.91, HBA 5, HBD 1, PSA 54.04, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc(I)ccc2OCCF)CC1.O=C(O)C(=O)O
InChIKey: KGBRJYLYICRYAJ-FXRZFVDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 553.42, ALogP 3.76, HBA 5, HBD 1, PSA 54.04, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc(Br)cc(OC)c2OCCF)CC1.O=C(O)C(=O)O
InChIKey: ZYGPAGBLMMIPQG-IPZCTEOASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 536.44, ALogP 3.92, HBA 6, HBD 1, PSA 63.27, QED 0.44
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCN2CCN(c3ccccc3OCCF)CC2)cc1.O=C(O)C(=O)O
InChIKey: TYHCASABEDBECB-UHFFFAOYSA-N
Target: AP-2 complex subunit sigma (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62744
Assay: Displacement of [3H]-DTG from rat sigma2 receptor by liquid scintillation counting
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 442.58, ALogP 3.43, HBA 5, HBD 1, PSA 48.05, QED 0.54