lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)NC1CCCCC1
InChIKey: MZIKAPAKGSYEIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 178.26, ALogP 0.11, HBA 2, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: HKBVCGJVIFGBEX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 381.44, ALogP 2.2, HBA 8, HBD 2, PSA 106.5, QED 0.67
Compound (SMILES): c1ccc(C2=NCC[C@@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: BJWYIHWMKMZYRS-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D2 long in CHO cells
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)c1ccccc1
InChIKey: RYNRWNJFDSYFLB-TUCRWICHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for the inhibition of [3H]pCCK-8 binding to Cholecystokinin type B receptor in rat brain membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 748.84, ALogP 3.79, HBA 7, HBD 7, PSA 221.81, QED 0.08
Compound (SMILES): c1coc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccco2)c1
InChIKey: SIPOMVHLUHHZEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 502.79, ALogP 6.39, HBA 6, HBD 4, PSA 74.4, QED 0.11
Compound (SMILES): COc1cccc(-c2cn(C3CCC3)c3ncnc(N)c23)c1
InChIKey: SMFAJPHTYQUDOC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 294.36, ALogP 3.41, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): COc1ccc(-c2cn(C3CCC3)c3ncnc(N)c23)cc1
InChIKey: NLRGFJLOCKKPKU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.36, ALogP 3.41, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): CC(C)NCC(O)COC1=CC(=O)C(=O)c2ccccc21
InChIKey: IVFBLZWKXKCXRZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Compound was evaluated for competitive antagonism of beta-2 adrenergic receptor in rat uterus measured as pA2 (-log KB)
Measurement: Kd = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 289.33, ALogP 1.17, HBA 5, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): COc1ccc(-c2cn(C3CCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)cc1
InChIKey: BTTMLBSKRMZJEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.49, ALogP 3.87, HBA 7, HBD 1, PSA 95.5, QED 0.71
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2C1CCNC1
InChIKey: AATOPLAJLQECRD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 295.35, ALogP 1.92, HBA 6, HBD 3, PSA 88.99, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CCNC1
InChIKey: XNIBNLVJQPSPNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 279.35, ALogP 2.21, HBA 5, HBD 2, PSA 68.76, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccccc3)c3c(N)ncnc32)C1
InChIKey: CXIHOIXBRUXAHK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.46, ALogP 3.86, HBA 6, HBD 1, PSA 86.27, QED 0.73
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2[C@H]1CN[C@@H](CO)C1
InChIKey: SKYAUASQUBDEOI-VXGBXAGGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.37, ALogP 1.28, HBA 7, HBD 4, PSA 109.22, QED 0.58
Compound (SMILES): Cc1cc(C)cc(COC(=O)c2cc(NCc3cc(O)ccc3O)ccc2O)c1
InChIKey: VFBKLVOROFEVPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.44, ALogP 4.39, HBA 6, HBD 4, PSA 99.02, QED 0.37
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)cc1
InChIKey: WPFDTJYMQILCJX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 647.8, ALogP 6.15, HBA 8, HBD 2, PSA 139.7, QED 0.18
Compound (SMILES): CCCc1nc2ccc(NC(=O)N3CCOCC3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIKey: QLWYUNXREUGRMJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 675.81, ALogP 5.39, HBA 9, HBD 2, PSA 148.93, QED 0.22
Compound (SMILES): CCCc1nc2ccc(NC(=O)NCC)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)(C)C)cc1
InChIKey: CSBOXFGXQYPOCQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 647.8, ALogP 6.06, HBA 8, HBD 3, PSA 148.49, QED 0.18
Compound (SMILES): CC(C)c1ccc(COC(=O)c2cc(NCc3cc(O)ccc3O)ccc2O)cc1
InChIKey: JMTUNVWEWYDTJZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.47, ALogP 4.9, HBA 6, HBD 4, PSA 99.02, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccncc1
InChIKey: WZYOSMAXXLCTGP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7053 nM (pChEMBL 5.150000095367432)
Descriptors: MW 213.24, ALogP 2.73, HBA 2, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CCN(C)CCO)CC3)c3ncnc(N)c23)c1
InChIKey: FWVUUGWQEZWWHV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.55, ALogP 2.25, HBA 8, HBD 2, PSA 92.67, QED 0.57
Compound (SMILES): CCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1
InChIKey: PQBGYMDWFDMSQB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 661.82, ALogP 6.59, HBA 8, HBD 3, PSA 148.49, QED 0.13
Compound (SMILES): CC(CCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O)c1ccccc1
InChIKey: WSXSZSYTJWAVLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 407.47, ALogP 4.77, HBA 6, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): O=C(OCCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: UKUPIEIGJLWQAX-QXRPDJHGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.54, ALogP 5.18, HBA 6, HBD 4, PSA 99.02, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay
Measurement: IC50 > 660000 nM (pChEMBL 3.180000066757202)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCOC(=O)Cc1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: BCVSCMLOARVNDH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 317.34, ALogP 2.52, HBA 6, HBD 4, PSA 99.02, QED 0.48
Compound (SMILES): COC(=O)Cc1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: GHQGQYAVVLRDHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 303.31, ALogP 2.13, HBA 6, HBD 4, PSA 99.02, QED 0.5
Compound (SMILES): O=C(O)Cc1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: LQHPDMCFKHJTHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 289.29, ALogP 2.04, HBA 5, HBD 5, PSA 110.02, QED 0.54
Compound (SMILES): COc1cccc(-c2cn(C3CC(CNCCO)C3)c3ncnc(N)c23)c1
InChIKey: TWUSYQHQSFRUMW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.45, ALogP 2.22, HBA 7, HBD 3, PSA 98.22, QED 0.55
Compound (SMILES): c1ccc(C2=NC[C@H](N3CCN(c4ccccc4)CC3)CCN2)cc1
InChIKey: JCXPHDPIKCCHEL-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D2 long in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): CCCc1nc2ccc(NC(=O)Nc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIKey: UESJQTBDFLKYHV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 681.82, ALogP 7.17, HBA 8, HBD 3, PSA 148.49, QED 0.13
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIKey: CIHDNNQJOZYLEP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 666.8, ALogP 6.78, HBA 8, HBD 2, PSA 136.46, QED 0.15
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)CCCC)cc3c2=O)cc1
InChIKey: ANLRWKBJZGWBER-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 632.78, ALogP 6.41, HBA 8, HBD 2, PSA 136.46, QED 0.15
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: YLAOXHKOLOBCEH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 578.65, ALogP 5.19, HBA 9, HBD 1, PSA 150.5, QED 0.15
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NCC)cc3c2=O)cc1
InChIKey: BRAZUXALZLWNTL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 619.74, ALogP 5.42, HBA 8, HBD 3, PSA 148.49, QED 0.18
Compound (SMILES): CCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1
InChIKey: HQRUKPDWWQAAIF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 619.74, ALogP 5.42, HBA 8, HBD 3, PSA 148.49, QED 0.2
Compound (SMILES): c1ccc(C2=NC[C@@H](N3CCN(c4ccccc4)CC3)CCN2)cc1
InChIKey: JCXPHDPIKCCHEL-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D2 long in CHO cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CCCC1
InChIKey: SFSJABJVSLHBAD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 278.36, ALogP 3.8, HBA 4, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: AFVGAHBUCVDPPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.34, ALogP 3.67, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): COc1cccc(-c2cn(C3CC(C(=O)NCCO)C3)c3ncnc(N)c23)c1
InChIKey: VNYKLXOIIZFVQW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.44, ALogP 1.75, HBA 7, HBD 3, PSA 115.29, QED 0.6
Compound (SMILES): NC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: AYZRGGQVSAUKFY-UCKVGDSYSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.36, ALogP -0.56, HBA 6, HBD 2, PSA 147.73, QED 0.53
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COCCN(C)CCN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: HNYSHAGTWNOVGB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.58, ALogP 2.9, HBA 8, HBD 1, PSA 81.67, QED 0.55
Compound (SMILES): CCCCc1cc(-c2ccc(N(C)C)cc2)nc2ncnc(N)c12
InChIKey: VLAZOJFSVLPGFL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 321.43, ALogP 3.68, HBA 5, HBD 1, PSA 67.93, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2cc(C3CC3)c3c(N)ncnc3n2)cc1
InChIKey: APFIWEOALQSTJM-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 305.39, ALogP 3.22, HBA 5, HBD 1, PSA 67.93, QED 0.8
Compound (SMILES): Cc1cc(-c2ccc(N(C)C)cc2)nc2ncnc(N)c12
InChIKey: KDFGUBRNVPBZGL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.35, ALogP 2.65, HBA 5, HBD 1, PSA 67.93, QED 0.78
Compound (SMILES): Fc1ccc2c(/C=C/c3ccncc3)c[nH]c2c1
InChIKey: UJTBWNKRXRHIGU-OWOJBTEDSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(C(N)=O)c3)c3c(N)ncnc3n2)cc1
InChIKey: KLNKQPZGZRXALH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.44, ALogP 3.11, HBA 6, HBD 2, PSA 111.02, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5[nH]c(N)nc5cc43)cc2)cc1
InChIKey: YXHLVVWBIBKYIB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (TS)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 448.55, ALogP 3.94, HBA 6, HBD 2, PSA 101.31, QED 0.48
Compound (SMILES): CC1OC(O)C(O)C(O)C1Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: YAWOKJUAVYWGTC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase integration
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): O=C(O)C1=CC(=O)C2C=CC(O)=CC2O1
InChIKey: WTSKOSDWKCOHNR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Sepharose 4B column at day 1
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 208.17, ALogP 0.55, HBA 4, HBD 2, PSA 83.83, QED 0.66
Compound (SMILES): CC(C)OC(=O)c1cc(=O)c2ccc(O)cc2o1
InChIKey: FHXLPRNZCWBHPD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase (HPAR)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 248.23, ALogP 2.06, HBA 5, HBD 1, PSA 76.74, QED 0.82
Compound (SMILES): O=C(O)c1cc(=O)c2ccc(O)cc2o1
InChIKey: QLJYPGSMODXQON-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase (HPAR).
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 206.15, ALogP 1.2, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: JXUCEJOYJLAWHG-KUJURARGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro binding affinity against Cholecystokinin type B receptor in guinea pig brain membranes
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1125.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2SSc2ccccc2C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RDSDUGCYVSQELJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 670.86, ALogP 3.73, HBA 8, HBD 4, PSA 178.52, QED 0.16
Compound (SMILES): O=C([O-])/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+].[Na+]
InChIKey: IHQDCIUGKYKQPG-YGFGFWJRSA-L
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.35, ALogP 0.04, HBA 6, HBD 2, PSA 141.94, QED 0.55
Compound (SMILES): O=C(Cc1ccc(O)c(O)c1)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: VNDICCGCORGYBS-SOCRLDLMSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 486.46, ALogP 0.6, HBA 9, HBD 3, PSA 171.4, QED 0.23
Compound (SMILES): C=CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: WJTYCLQDZFRNQT-OZLKFZLXSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of GC1 extended spectrum class C beta-lactamase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.37, ALogP 0.13, HBA 7, HBD 1, PSA 130.94, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(CN2CCCc3cc4[nH]cnc4cc32)cc1)N1CCNCC1
InChIKey: FCAPJECQHYHDHI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (Ki)
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 411.53, ALogP 2.11, HBA 5, HBD 2, PSA 81.33, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[C@@H](CCCCNC(=O)/C=C\c1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XGZXVLMYFFNOBC-PKHUNSHJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokinin type A receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 824.93, ALogP 3.67, HBA 9, HBD 8, PSA 259.11, QED 0.03
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: ULFMKFVDDHEQHV-BAKXNGGISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokinin type A receptor
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 825.96, ALogP 4.6, HBA 8, HBD 7, PSA 242.12, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CNN[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: UVCOYPFFIHGYIC-AKQLPAHTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokinin type A receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 842.01, ALogP 3.88, HBA 9, HBD 9, PSA 249.11, QED 0.04
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CNN[C@@H](Cc1ccccc1)C(N)=O)CC(=O)O
InChIKey: VAVXYOCOCLXXHU-NHXLNYOLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokinin type A receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 827.98, ALogP 3.54, HBA 9, HBD 10, PSA 257.9, QED 0.04
Compound (SMILES): O=C(OCCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: WEZNDVHCINCVNY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.44, ALogP 4.21, HBA 6, HBD 4, PSA 99.02, QED 0.26
Compound (SMILES): O=C(OCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: GZDFLALHYSHFBG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.41, ALogP 3.82, HBA 6, HBD 4, PSA 99.02, QED 0.37
Compound (SMILES): Fc1ccc2[nH]cc(/C=C/c3cccnc3)c2c1
InChIKey: WPABSLYILGSEFI-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21643
Assay: Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat liver
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): C=C/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: UBVJVKXQWUPYSU-LKQIEETGSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 358.38, ALogP 1.14, HBA 5, HBD 1, PSA 104.64, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: JXUCEJOYJLAWHG-JFQMQCJMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro binding affinity against Cholecystokinin type B receptor in guinea pig brain membranes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1125.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1ccccc1
InChIKey: DSQQKIGZFLQMRG-DNOUOQLUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro binding affinity against Cholecystokinin type B receptor in guinea pig brain membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1049.21
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(I)c(Cl)c1)N2
InChIKey: IPBBJWDRJMAEIL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 403.69, ALogP 4.15, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CCC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: PADSIHHXUKSOJG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 383.27, ALogP 3.84, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(=O)C1C(c2cccc(I)c2)CC2CCC1N2C
InChIKey: LKDMYFPSIVGVTK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 383.27, ALogP 3.84, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: QHRGGQGWTLBWEM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 5.64, HBA 5, HBD 0, PSA 46.84, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: NPKWPVABGVXDJL-HVHKRRFMSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.46, ALogP 1.02, HBA 8, HBD 1, PSA 140.17, QED 0.36
Compound (SMILES): C(=C/c1c[nH]c2ccccc12)\c1ccncc1
InChIKey: GWFLOYNQTNXGOJ-AATRIKPKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21643
Assay: Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat liver
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COC(=O)/C(Cl)=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: VQXPONQVEDYNSI-RIRREUGNSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.82, ALogP 0.7, HBA 7, HBD 1, PSA 130.94, QED 0.42
Compound (SMILES): COC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: HVNWTMBXOVRMNI-PSFKVMHNSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.37, ALogP 0.13, HBA 7, HBD 1, PSA 130.94, QED 0.44
Compound (SMILES): COc1ccc(CC(CO)n2cc(-c3ccccc3)c3c(N)ncnc32)cc1
InChIKey: CTAZKUKBHBXUFJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.44, ALogP 3.47, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C(CO)Cc1ccccc1
InChIKey: XIBZQFWTFLOHJD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 344.42, ALogP 3.46, HBA 5, HBD 2, PSA 76.96, QED 0.58
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)CC/C=C/I)N3C)cc1
InChIKey: WPOWYXAYIRKXTG-UUILKARUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 423.34, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1ccccc1
InChIKey: DSQQKIGZFLQMRG-FDXDWZSASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro binding affinity against Cholecystokinin type B receptor in guinea pig brain membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1049.21
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NC(Cc1ccccc1)Cc1ccccc1
InChIKey: YTBOSCPDDVWIOE-SAVBYNOOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro binding affinity against Cholecystokinin type B receptor in guinea pig brain membranes
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1139.34
Compound (SMILES): CCC(=O)C1C(c2ccc(-c3cccn3C)cc2)CC2CCC1N2C/C=C\I
InChIKey: ZOWRKNBGNIPNFB-ACAGNQJTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 488.41, ALogP 5.56, HBA 3, HBD 0, PSA 25.24, QED 0.5
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(I)c(F)c1)N2
InChIKey: IAAQYRJDAWOSJH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki = 7.26 nM (pChEMBL 8.140000343322754)
Descriptors: MW 387.24, ALogP 3.63, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: BBYJALUXOFWWNF-AFYHLXEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.63, ALogP 6.66, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): COc1ccccc1Nc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: MRUCLZDFQFDDHX-DQNHKJGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 376.54, ALogP 5.37, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): COc1cccc(Nc2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)c1
InChIKey: FNGNAZDYQMZFAQ-BKYMLMSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.54, ALogP 5.37, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[nH]n1
InChIKey: BIOMOYOMCAMNGH-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type B receptor in guinea pig cortical membranes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 501.6, ALogP 3.77, HBA 7, HBD 3, PSA 131.5, QED 0.49
Compound (SMILES): CCOP(=O)(Cc1cc(NCc2cc(O)ccc2O)ccc1O)OCC
InChIKey: ZLXUGUASYCUVJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 381.37, ALogP 4.18, HBA 7, HBD 4, PSA 108.25, QED 0.38
Compound (SMILES): O=C(Cc1cc(NCc2cc(O)ccc2O)ccc1O)NOCc1ccccc1
InChIKey: NYVYOBPBOHULAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.43, ALogP 3.21, HBA 6, HBD 5, PSA 111.05, QED 0.3
Compound (SMILES): COC(=O)Cc1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: KCOJVPJOPQVATP-RQZCQDPDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER 22 (EGF-receptor expressing) cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.3, ALogP 2.27, HBA 6, HBD 3, PSA 99.35, QED 0.46
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): O=C(NO)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: CVLIKWREJQZPKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.28, ALogP 1.53, HBA 6, HBD 6, PSA 122.05, QED 0.29
Compound (SMILES): O=P(O)(O)Cc1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: VMTDRVHYULWNHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.26, ALogP 2.09, HBA 5, HBD 6, PSA 130.25, QED 0.37
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1cccc(I)c1)N2
InChIKey: NPUPASYITYXDSJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.25, ALogP 3.49, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(/C=C(\C)I)cc1)N2
InChIKey: FMZWUJWDVRSFBN-ZRDIBKRKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 409.31, ALogP 4.69, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCC(=O)C1C(c2ccc(I)c(F)c2)CC2CCC1N2C
InChIKey: MFXOPVPJQXKRIK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki = 9.07 nM (pChEMBL 8.039999961853027)
Descriptors: MW 401.26, ALogP 3.98, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: JNSPDICZHPJURU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 634.82, ALogP 7.51, HBA 8, HBD 3, PSA 136.72, QED 0.22
Compound (SMILES): CCCCNC(=O)Nc1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OCCCC)cc3)c(=O)c2c1
InChIKey: AXWZMGIKSLDBDA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 647.8, ALogP 6.2, HBA 8, HBD 3, PSA 148.49, QED 0.14
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NCCC)cc3c2=O)cc1
InChIKey: JPQHVIZEFLGRPP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 633.77, ALogP 5.81, HBA 8, HBD 3, PSA 148.49, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NC)cc3c2=O)cc1
InChIKey: PJWARXIHAWMBKF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 605.72, ALogP 5.03, HBA 8, HBD 3, PSA 148.49, QED 0.2
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(N)cc3c2=O)cc1
InChIKey: PJPPXBZCUIKPNJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 548.67, ALogP 4.86, HBA 8, HBD 2, PSA 133.38, QED 0.21
Compound (SMILES): CCOC(=O)Cc1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: GBRVPNPUPMWSLK-VCHYOVAHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER 22 (EGF-receptor expressing) cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.33, ALogP 2.66, HBA 6, HBD 3, PSA 99.35, QED 0.45
Compound (SMILES): O=C([O-])C1=C(/C=C/c2ccccn2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: TUNZZXSWCGIQGJ-JERYIOBISA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.42, ALogP 1.51, HBA 6, HBD 1, PSA 117.53, QED 0.6
Compound (SMILES): O=C([O-])C1=C(/C=C/[N+](=O)[O-])CS(=O)(=O)C2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: ZEFMTJOVLZMJNJ-XPHUSYRCSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 377.33, ALogP 0.19, HBA 7, HBD 1, PSA 147.78, QED 0.34
Compound (SMILES): CC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1N[C@H]1C(=O)O)C(=O)N[C@H](/C=C/C(=O)O)CCCN=C(N)N
InChIKey: RCCNRKCJJRWUBV-KTIUQXCVSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory activity against aspartyl protease pepsin
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 668.79, ALogP -1.7, HBA 9, HBD 10, PSA 297.57, QED 0.02
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(O)c3)c3c(N)ncnc3n2)cc1
InChIKey: SFEMIOJXINNYSB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 357.42, ALogP 3.71, HBA 6, HBD 2, PSA 88.16, QED 0.58
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(N(C)C)cc3)nc3ncnc(N)c23)c1
InChIKey: AOAXHVABMHFBSW-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.44, ALogP 4.02, HBA 6, HBD 1, PSA 77.16, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccncc2)c1
InChIKey: CBYUOCRHQUTHHO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 227.27, ALogP 3.03, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=C(Nc1ccncc1)Nc1cccc(C(F)(F)F)c1
InChIKey: HZNWQUICJFQIHM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.24, ALogP 3.74, HBA 2, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CNN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: GRVYNBLOCFUHHX-NHXLNYOLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokinin type A receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 843, ALogP 3.04, HBA 10, HBD 11, PSA 269.93, QED 0.04