lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc(-n2c(NNC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1
InChIKey: XVYROSALFKAUEA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 440.46, ALogP 3.8, HBA 7, HBD 3, PSA 121.07, QED 0.39
Compound (SMILES): N#Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccccc2)c1
InChIKey: HFBMZGINBOQMIT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 396.41, ALogP 3.41, HBA 6, HBD 3, PSA 111.84, QED 0.46
Compound (SMILES): CC12CCC3C(C(CCc4ccc(N)cc4)=CC4=CC(=O)CCC43C)C1CCC2=O
InChIKey: KASRJGUVAWHBSO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental cytochrome P450 19A1
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 403.57, ALogP 5.45, HBA 3, HBD 1, PSA 60.16, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(F)c2)c1
InChIKey: MLGXHTVLQTVYMP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 403.42, ALogP 3.98, HBA 5, HBD 3, PSA 88.05, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccccc2)c1
InChIKey: JVQSJILWYUUFMP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.43, ALogP 3.84, HBA 5, HBD 3, PSA 88.05, QED 0.47
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: HVXBOLULGPECHP-WAYWQWQTSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)cc1
InChIKey: QWQYQIQCCCWEPJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 501.54, ALogP 4.5, HBA 8, HBD 3, PSA 123.58, QED 0.24
Compound (SMILES): O=C(NC/C=C/c1ccccc1)c1cc2ccccc2[nH]1
InChIKey: GNTPNSNUEOEBES-RMKNXTFCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]L-364718 from Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 276.34, ALogP 3.61, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)NNc1nc2ccccc2c(=O)n1-c1cccc(OC(C)C)c1
InChIKey: WLCXEIALXDMICW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.51, ALogP 4.33, HBA 7, HBD 3, PSA 106.51, QED 0.36
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1cc2ccccc2[nH]1
InChIKey: BOZXJINSZFIVDN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]L-364718 from Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 354.45, ALogP 5.12, HBA 1, HBD 2, PSA 44.89, QED 0.5
Compound (SMILES): O=C(NCC=C(c1ccccc1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: OYXWUVAZLKNOAB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]L-364718 binding to cholecystokinin type A receptor in rat pancreas membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.29, ALogP 5.86, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)c1
InChIKey: VXIHSHVUBBGLBI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 473.49, ALogP 3.72, HBA 8, HBD 3, PSA 123.58, QED 0.28
Compound (SMILES): O=C(NCC=C(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1
InChIKey: ARRFUAAVWIBUKT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]L-364718 binding to cholecystokinin type A receptor in rat pancreas membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 363.46, ALogP 5.7, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)NNc1nc2ccccc2c(=O)n1-c1cccc(OC(C)C)c1
InChIKey: IKAURWJUHQTKMA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 501.54, ALogP 4.5, HBA 8, HBD 3, PSA 123.58, QED 0.24
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
InChIKey: SGRNLJGJKBNCQI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 501.54, ALogP 4.5, HBA 8, HBD 3, PSA 123.58, QED 0.24
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1
InChIKey: LLIKHGFZIXHZIO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 454.49, ALogP 4.19, HBA 7, HBD 3, PSA 121.07, QED 0.38
Compound (SMILES): O=C(NCC=C(c1ccccc1)c1ccccc1)c1cc2ccccc2[nH]1
InChIKey: GFGFPUQDJQSNKH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]L-364718 from Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 352.44, ALogP 5.03, HBA 1, HBD 2, PSA 44.89, QED 0.52
Compound (SMILES): O=C(NCC=C(c1ccccc1)c1ccccc1)c1ccc2ccccc2n1
InChIKey: XKYLMPGOKALNBB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]L-364718 from Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 364.45, ALogP 5.1, HBA 2, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): O=C(NCC=C(c1ccccc1)c1ccccc1)c1cc2cccc3c2n1CCC3
InChIKey: RPNWTHBYHYUWMW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]L-364718 from Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 392.5, ALogP 5.45, HBA 2, HBD 1, PSA 34.03, QED 0.48
Compound (SMILES): O=C(NCC=C(c1ccccc1)c1ccccc1)c1cnc2ccccc2c1
InChIKey: WNAVVKGPUNISIK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]L-364718 from Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 364.45, ALogP 5.1, HBA 2, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): O=C(NCC=C1c2ccccc2CCc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: CMBCGBMKIYHKDY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]L-364718 binding to cholecystokinin type A receptor in rat pancreas membranes
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 388.9, ALogP 5.69, HBA 1, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): O=C(NCC=C(c1ccccc1)c1ccccc1)c1cccc2ccccc12
InChIKey: FHUIWYYCAURNIA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]L-364718 binding to cholecystokinin type A receptor in rat pancreas membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 363.46, ALogP 5.7, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)Cc2ccccc2)cc1
InChIKey: QPPFTTIHCGSDAS-MXSCXNJPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 502.57, ALogP 3.92, HBA 6, HBD 1, PSA 88.54, QED 0.5
Compound (SMILES): O=C(NCCC=C(c1ccccc1)c1ccccc1)c1cc2ccccc2[nH]1
InChIKey: RECBCPRLEMVMTD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was evaluated for its ability to inhibit [3H]L-364718 binding Cholecystokinin type A receptor in rat pancreas membranes
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 366.46, ALogP 5.42, HBA 1, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccccc3)nc3ccccc3c2=O)c1
InChIKey: VYWMUHMYUXGNMQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.48, ALogP 4.32, HBA 6, HBD 3, PSA 97.28, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)NCC=C(c2ccccc2)c2ccccc2)c1
InChIKey: AQCRRYHNTDGOLK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]L-364718 binding to cholecystokinin type A receptor in rat pancreas membranes
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.44, ALogP 5.25, HBA 1, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)c1
InChIKey: KJDRECLCFOSTBP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.48, ALogP 4.23, HBA 8, HBD 3, PSA 140.42, QED 0.27
Compound (SMILES): O=C(NCC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1cc2ccccc2[nH]1
InChIKey: ORGHRWCADBPJNI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]L-364718 from Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.33, ALogP 6.34, HBA 1, HBD 2, PSA 44.89, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)c1
InChIKey: KNQMNBLPELATGX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 454.32, ALogP 5.15, HBA 5, HBD 3, PSA 88.05, QED 0.37
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIKey: OKAVXQGBFLKFKE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 508.38, ALogP 5.08, HBA 6, HBD 3, PSA 97.28, QED 0.32
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccnc2)c1
InChIKey: RGJDUAIOTPODAF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 444.45, ALogP 3.11, HBA 8, HBD 3, PSA 127.24, QED 0.31
Compound (SMILES): O=C(NCC=C(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: BNKPMAVKOSNGEL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]L-364718 binding to cholecystokinin type A receptor in rat pancreas membranes
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 347.85, ALogP 5.2, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): CC12CCC3C(C(Cc4ccccc4)=CC4=CC(=O)CCC43C)C1CCC2=O
InChIKey: VVDWEHROXAUWQZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental cytochrome P450 19A1
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 374.52, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC12CCC3C(C(CCc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CCC43C)C1CCC2=O
InChIKey: ZPVDGPIFJNHZML-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental cytochrome P450 19A1
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 433.55, ALogP 5.77, HBA 4, HBD 0, PSA 77.28, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)c1
InChIKey: RFBFWKXBDBIJEL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 419.87, ALogP 4.5, HBA 5, HBD 3, PSA 88.05, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)cc1
InChIKey: RMJOWLABNUVXLP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.51, ALogP 4.33, HBA 7, HBD 3, PSA 106.51, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
InChIKey: QWUOJZKXQRFGRI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.51, ALogP 4.33, HBA 7, HBD 3, PSA 106.51, QED 0.36
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)NC3CCCCC3)nc3ccccc3c2=O)c1
InChIKey: RVCBDQGLGFTAPC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 435.53, ALogP 4.13, HBA 6, HBD 3, PSA 97.28, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2Cl)c1
InChIKey: PDHMYNMLZUBRGQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.32, ALogP 5.15, HBA 5, HBD 3, PSA 88.05, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1
InChIKey: MOHSTRPDSVCUNF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 419.87, ALogP 4.5, HBA 5, HBD 3, PSA 88.05, QED 0.42
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1
InChIKey: YSHIQYAWEJWSGK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.48, ALogP 5.34, HBA 6, HBD 3, PSA 97.28, QED 0.31
Compound (SMILES): CC12CCC3C(C(c4ccccc4)=CC4=CC(=O)CCC43C)C1CCC2=O
InChIKey: OPLIQEAVVVBVAF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental cytochrome P450 19A1
Measurement: Ki = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.5, ALogP 5.39, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccnc2)c1
InChIKey: MRCKDNXAKWMRQU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 386.42, ALogP 3.24, HBA 6, HBD 3, PSA 100.94, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(N(C)C)c2)c1
InChIKey: JFKPZASAGAUWSC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.5, ALogP 3.91, HBA 6, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): CN(C)C=O
InChIKey: ZMXDDKWLCZADIW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 73.1, ALogP -0.3, HBA 1, HBD 0, PSA 20.31, QED 0.39
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCCC2)C1CCCC1
InChIKey: AXMQONLDXIGLCG-PMCHYTPCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was determined against human thrombin
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 513.71, ALogP 2.67, HBA 6, HBD 4, PSA 130.55, QED 0.18
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccccc1
InChIKey: FCSHMCFRCYZTRQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 228.32, ALogP 3.5, HBA 1, HBD 2, PSA 24.06, QED 0.77
Compound (SMILES): Oc1ccc(/N=C(\S)Nc2ccc(O)cc2)cc1
InChIKey: OXQMYTLVQRRPJB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 260.32, ALogP 3.13, HBA 3, HBD 4, PSA 64.85, QED 0.29
Compound (SMILES): COCCOC1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C
InChIKey: XVQWTNYKFPHMFD-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity towards calf spleen adenosine deaminase was determined
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 359.43, ALogP 2.05, HBA 8, HBD 0, PSA 64.35, QED 0.71
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1
InChIKey: NLMUXOPHOVYUHL-PMCHYTPCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity was determined against bovine thrombin.
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 509.68, ALogP 2.94, HBA 6, HBD 4, PSA 130.55, QED 0.2
Compound (SMILES): Cl.NCC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(=O)CN)cc2)C2CCCN2C(=O)C2CCCN2)cc1
InChIKey: NIJSHRFWIKZYHZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 544.55, ALogP 1.83, HBA 9, HBD 5, PSA 178.11, QED 0.28
Compound (SMILES): Cl.O=C(CNC(=O)c1ccccc1)Nc1ccc(OP(=O)(Oc2ccc(NC(=O)CNC(=O)c3ccccc3)cc2)C2CCCN2C(=O)C2CCCN2)cc1
InChIKey: SYVLIDSHBWGTBR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 752.77, ALogP 4.78, HBA 9, HBD 5, PSA 184.27, QED 0.11
Compound (SMILES): Nc1cccc(O)c1
InChIKey: CWLKGDAVCFYWJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(O)cc1
InChIKey: BNIXCWKOADUVSB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 228.25, ALogP 3.04, HBA 2, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1cccc2c1CCCC2)C1CCCC1
InChIKey: ONJLSAIQNJJWTH-LFQPHHBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was determined against human thrombin
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 499.68, ALogP 2.28, HBA 6, HBD 4, PSA 130.55, QED 0.24
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNS(=O)(=O)c4cccc(S(=O)(=O)Cl)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: XGEKOCQVJNXFGR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 667.17, ALogP 1.77, HBA 11, HBD 3, PSA 191.32, QED 0.13
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(S(=O)(=O)[O-])cc4)cc3)[nH]c2n(CCC)c1=O.[Na+]
InChIKey: INDQMEJLKQCMRT-UHFFFAOYSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 643.75, ALogP 2.51, HBA 10, HBD 5, PSA 189.77, QED 0.05
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: JGPIEQQRBBWDRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 608.68, ALogP 3.17, HBA 10, HBD 4, PSA 178.54, QED 0.04
Compound (SMILES): CC12CCC3C(C(Cc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CCC43C)C1CCC2=O
InChIKey: WBRDFWVUFXXXKI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental cytochrome P450 19A1
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 419.52, ALogP 5.38, HBA 4, HBD 0, PSA 77.28, QED 0.49
Compound (SMILES): COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C)c2)c1
InChIKey: IKCMNOLFQSPMGM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.53, ALogP 3.82, HBA 4, HBD 2, PSA 90.98, QED 0.53
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCCCC(C)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: KMZHXHLUWQMSHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 554.65, ALogP 2.13, HBA 9, HBD 3, PSA 157.18, QED 0.23
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccccc2)c1
InChIKey: ZQIUQNFAVXUJJW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.46, ALogP 3.71, HBA 7, HBD 3, PSA 114.35, QED 0.31
Compound (SMILES): Cl.NC(=O)Nc1cccc(OP(=O)(OC2=CC=CC(NC(N)=O)C2)C2CCCN2C(=O)C2CCCN2)c1
InChIKey: JKIYLTNPMITHMJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 518.51, ALogP 2.35, HBA 7, HBD 5, PSA 178.11, QED 0.33
Compound (SMILES): CC12CCC3C(C(Cc4ccc(N)cc4)=CC4=CC(=O)CCC43C)C1CCC2=O
InChIKey: KIOCIZQSIWLMRI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental cytochrome P450 19A1
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 389.54, ALogP 5.06, HBA 3, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): CNC(=O)ON(C(C)=O)C(=O)NC
InChIKey: JURAJLFHWXNPHG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 189.17, ALogP -0.55, HBA 4, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(N)NN)cc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: BUJXACBHQZAJFM-SKCDSABHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was determined against human thrombin
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 554.67, ALogP 1.45, HBA 8, HBD 4, PSA 160.09, QED 0.18
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(N)NN)cc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: MEYHMWACLXVUJU-UXMRNZNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was determined against human thrombin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 560.7, ALogP 0.25, HBA 8, HBD 4, PSA 167.93, QED 0.16
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCCCCCC(=O)ON4C(=O)CCC4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: WLCXTJZFBVFWHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 681.75, ALogP 1.93, HBA 12, HBD 3, PSA 203.79, QED 0.12
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)C/N=C(\S)Nc4ccc(N=C=S)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: KTKBPFHBCXZARF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 677.81, ALogP 3.12, HBA 11, HBD 5, PSA 176.86, QED 0.04
Compound (SMILES): N=C(N)NCCCCC(=O)NNC(=O)NC(CC(=O)O)c1ccccc1
InChIKey: BLJRESKVKZWVMU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 364.41, ALogP 0.19, HBA 4, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1cccc2ccccc12)C1CCCC1
InChIKey: JKLSJABVUZINTP-LFQPHHBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was determined against human thrombin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 495.65, ALogP 2.55, HBA 6, HBD 4, PSA 130.55, QED 0.21
Compound (SMILES): O=C(O)c1ccc(N/C(S)=N/c2ccccc2)cc1
InChIKey: YZKFAIKNFGGKER-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.33, ALogP 3.41, HBA 2, HBD 3, PSA 61.69, QED 0.46
Compound (SMILES): CC[N+](CC)(CC)CC
InChIKey: CBXCPBUEXACCNR-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 130.25, ALogP 1.88, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1
InChIKey: JUZJWDXANXGQPZ-SKCDSABHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was determined against human thrombin
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 499.68, ALogP 2.28, HBA 6, HBD 4, PSA 130.55, QED 0.24
Compound (SMILES): O=C(NCC=C(c1ccccc1)c1ccccc1)c1ccnc2ccccc12
InChIKey: NEADCRLFLHWBJT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]L-364718 from Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 364.45, ALogP 5.1, HBA 2, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): Oc1ccc(C2=Cc3cc(O)ccc3C23Cc2ccc(OCCN4CCCCC4)cc2C3)cc1
InChIKey: DJJCBDOVULVMNS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 453.58, ALogP 5.55, HBA 4, HBD 2, PSA 52.93, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc3ccccc23)c1
InChIKey: GJNBBUANUDPABU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 3562 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.49, ALogP 5, HBA 5, HBD 3, PSA 88.05, QED 0.35
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCN(C)O
InChIKey: XDCOOAPVFVOYRQ-BANQPHDMSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: Inhibitory concentration at which 50% decrease in the activity of Squalene epoxidase in pig liver microsomes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 415.71, ALogP 8.96, HBA 2, HBD 1, PSA 23.47, QED 0.15
Compound (SMILES): CCCCN(C)C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: FXOKEZWUVDSUCM-UXMRNZNESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity was determined against bovine thrombin.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 483.64, ALogP 2.41, HBA 6, HBD 4, PSA 130.55, QED 0.19
Compound (SMILES): CCCCCC(=CCNC(=O)Nc1ccc(Cl)cc1)CCCCC
InChIKey: CIWRUSYLNXXOOQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]L-364718 from Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.93, ALogP 6.55, HBA 1, HBD 2, PSA 41.13, QED 0.34
Compound (SMILES): CC12CCC3C(C(CCc4ccccc4)=CC4=CC(=O)CCC43C)C1CCC2=O
InChIKey: UZQLPUCVJYDRKC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental cytochrome P450 19A1
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 388.55, ALogP 5.87, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): CC(C)Oc1cccc(-n2c(CCc3c[nH]c4cc(Br)ccc34)nc3ccccc3c2=O)c1
InChIKey: GDXAZRKIDZCGBN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 502.41, ALogP 6.2, HBA 4, HBD 1, PSA 59.91, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
InChIKey: PZSORPIBHAIPTA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.51, ALogP 4.63, HBA 6, HBD 3, PSA 97.28, QED 0.38
Compound (SMILES): COc1ccc(C(=CCNC(=O)c2cc3ccccc3[nH]2)c2ccc(OC)cc2)cc1
InChIKey: BTZKQHJIBFSOIF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]L-364718 from Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 412.49, ALogP 5.05, HBA 3, HBD 2, PSA 63.35, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(F)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: OLDYSSBZSJDXSY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 581.67, ALogP 3.41, HBA 8, HBD 4, PSA 135.4, QED 0.09
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)C2CCCN2)cc1.Cl
InChIKey: APUQOSJHDXUWNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.52, ALogP 3.95, HBA 7, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): O=C(NCC=C(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: BVFBYUIDPPDGCS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]L-364718 binding to cholecystokinin type A receptor in rat pancreas membranes
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.86, ALogP 5.59, HBA 1, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): Oc1ccc(N/C(S)=N/c2ccccc2)cc1
InChIKey: PWLPSXPCUHUSAT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 244.32, ALogP 3.42, HBA 2, HBD 3, PSA 44.62, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(Br)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: YTCORRDZXGSXAP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 7.26 nM (pChEMBL 8.140000343322754)
Descriptors: MW 642.58, ALogP 4.03, HBA 8, HBD 4, PSA 135.4, QED 0.08
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)Cc4ccc(N/C(S)=N/c5ccc(N=C=S)cc5)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: VQLAZNLPFJXAOW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 753.91, ALogP 4.99, HBA 11, HBD 5, PSA 176.86, QED 0.03
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)Cc4ccc(N)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: ZASQYKXYMHONFW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for A1 adenosine receptor using [3H]-N6 -(phenylisopropyl)-adenosine (R)-[3H]-PIA in rat brain
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 561.64, ALogP 1.81, HBA 9, HBD 4, PSA 166.13, QED 0.14
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)Cc4ccc(NC(=O)OC(C)(C)C)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: DHGYAUGPPYWCAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 661.76, ALogP 3.57, HBA 10, HBD 4, PSA 178.44, QED 0.15
Compound (SMILES): O=C(NCCN(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: YWFQDOZMYJEIKU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]L-364718 from Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.86, ALogP 5.3, HBA 2, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): CCCN(CCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1
InChIKey: IWAURPBNJCOTMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.47, ALogP 3.01, HBA 5, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): COc1ccc(Cn2cnc3c2C(OC)N(C)N(C)C=N3)cc1
InChIKey: JILHXELUCZSNFG-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity towards calf spleen adenosine deaminase was determined
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 315.38, ALogP 2.04, HBA 7, HBD 0, PSA 55.12, QED 0.86
Compound (SMILES): CCCCOC1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C
InChIKey: DVJNDDVJESLJKZ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity towards calf spleen adenosine deaminase was determined
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 357.46, ALogP 3.21, HBA 7, HBD 0, PSA 55.12, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNS(=O)(=O)c4ccc(C)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: WGCDKFAAWAAQOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 582.68, ALogP 2.16, HBA 9, HBD 3, PSA 157.18, QED 0.2
Compound (SMILES): O=C(NC/C=C/c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: LFMSJMZGURTVLA-QPJJXVBHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]L-364718 from Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 286.76, ALogP 4.17, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C(NCCC=C(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: ZEZKSIBMWUDKPC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]L-364718 from Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.89, ALogP 5.98, HBA 1, HBD 2, PSA 41.13, QED 0.51
Compound (SMILES): CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ZBMZVLHSJCTVON-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 272.37, ALogP 1.09, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-HSZRJFAPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IEKOTSCYBBDIJC-LJQANCHMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H](N-methyl-N-leucine)-CCK-8 to Cholecystokinin type B receptor of guinea pig brain cortex
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CCOc1cccc(-n2c(NNC(=O)Nc3cccc(C)c3)nc3ccccc3c2=O)c1
InChIKey: QMBZYMRBSZEZSO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 429.48, ALogP 4.24, HBA 6, HBD 3, PSA 97.28, QED 0.4
Compound (SMILES): CC(=O)Nc1cccc(O)c1
InChIKey: QLNWXBAGRTUKKI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: DRUGMATRIX: CYP450, 1A2 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 151.16, ALogP 1.35, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)c3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIKey: BHFICGAYZYPXKD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 493.36, ALogP 4.69, HBA 6, HBD 2, PSA 85.25, QED 0.38
Compound (SMILES): COc1ccc(-n2c(NNC(=O)Nc3cccc(C)c3)nc3ccccc3c2=O)cc1OC
InChIKey: MOHAJWIUDIGYSV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 445.48, ALogP 3.86, HBA 7, HBD 3, PSA 106.51, QED 0.39
Compound (SMILES): COc1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WRTXEGOLODUQIE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Blockade of peak steady-state K+ currents of voltage-gated potassium channel subunit Kv1.3 in mouse fibroblasts L929 at 50 uM
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.6, ALogP 6.15, HBA 3, HBD 0, PSA 21.7, QED 0.39
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)Cc1ccccc1)C1CCCC1
InChIKey: CWIQDOZXBVFZKT-HMTLIYDFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was determined against human thrombin
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 459.62, ALogP 1.54, HBA 6, HBD 4, PSA 130.55, QED 0.24
Compound (SMILES): Nc1ccc(N/C(S)=N/c2ccccc2)cc1
InChIKey: BPFUTHPEILBSRX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.34, ALogP 3.3, HBA 2, HBD 3, PSA 50.41, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1O
InChIKey: SOTPAHSLPCKYOC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 3.04, HBA 2, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): CCCOC1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C
InChIKey: PQIFJDRISXFIQN-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity towards calf spleen adenosine deaminase was determined
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 343.43, ALogP 2.82, HBA 7, HBD 0, PSA 55.12, QED 0.81
Compound (SMILES): CCOC1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C
InChIKey: FAABVWKXZLJGFF-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity towards calf spleen adenosine deaminase was determined
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.4, ALogP 2.43, HBA 7, HBD 0, PSA 55.12, QED 0.84