lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)CC1
InChIKey: UQJLIMBRSSQCGI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity was evaluated by measuring the displacement of [3H]OT (oxytocin) from specific binding sites in uterine tissue obtained from human
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.56, ALogP 3.84, HBA 5, HBD 0, PSA 79.39, QED 0.67
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cc(C)ccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: ZPLGGQUGKMCWQW-NRFANRHFSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 468.48, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: VVXPDQWPTOGEHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 1A receptor fof rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.97, ALogP 5.51, HBA 4, HBD 0, PSA 24.3, QED 0.42
Compound (SMILES): Clc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: ZOCYJFUKHOSYAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 1A receptor fof rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 428.97, ALogP 5.51, HBA 4, HBD 0, PSA 24.3, QED 0.42
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2
InChIKey: UKCBMHDZLYYTMI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide preincubated for 20 mins before substrate addition by Ellman method
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: NGGJIUOECIKQHE-MDNUFGMLSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 2.54, HBA 4, HBD 3, PSA 111.53, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1C=C(c1ccccc1)c1ccccc1
InChIKey: ITJGAWPNXLMVFX-CCFHIKDMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.6, ALogP 6.99, HBA 5, HBD 1, PSA 68.12, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: MMXAJEGKYNWBDV-XYSNQRAHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Competitive antagonism of GnRH-induced response in the reporter gene assay
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1645.33
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: DBFMDJLIDCIENR-YAYFWMKNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Competitive antagonism of GnRH-induced response in the reporter gene assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1631.3
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CCC(NS(=O)(=O)c2cccs2)CC3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: MLJWCPIALKPLOS-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 584.69, ALogP 7.22, HBA 4, HBD 2, PSA 75.27, QED 0.24
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCn3ccnc3)c3ccccc23)cc1
InChIKey: FJPAWJIHSPCJMR-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in THP cells
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 508.63, ALogP 6.55, HBA 6, HBD 2, PSA 86, QED 0.26
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2cccc3ccccc23)c1O
InChIKey: IRGAHACBXIFFNJ-CXUHLZMHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 390.46, ALogP 4.24, HBA 5, HBD 2, PSA 96.34, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: FDHQBDVFBBZMOU-WJNKLNLJSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.68, ALogP 4.33, HBA 5, HBD 2, PSA 115.05, QED 0.48
Compound (SMILES): CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: OMSWREDBGOSTLF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at beta1 adrenergic receptor in isolated rat atria
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 237.34, ALogP 1.99, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): N#C[C@@H](N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: JCHUBWCVTUOLIZ-VWPRMMSESA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.71, ALogP 4.87, HBA 6, HBD 3, PSA 130.56, QED 0.24
Compound (SMILES): N#C[C@H](N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: JCHUBWCVTUOLIZ-OKDNLZPVSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.71, ALogP 4.87, HBA 6, HBD 3, PSA 130.56, QED 0.24
Compound (SMILES): COC(=O)NC1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(Cl)cc3)cc2C1
InChIKey: QEEDOZCUASXVAK-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 448.95, ALogP 5.7, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): COc1cccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1
InChIKey: AZHSETOUVUIVCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 1A receptor fof rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 270.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.55, ALogP 4.87, HBA 5, HBD 0, PSA 33.53, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: JFBBVXDQTARMEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 1A receptor fof rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 8442 nM (pChEMBL 5.070000171661377)
Descriptors: MW 424.55, ALogP 4.87, HBA 5, HBD 0, PSA 33.53, QED 0.44
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: NLHMBBKPLFEDFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.42, ALogP 5.9, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(=O)(=O)c2cccs2)C3)c1-c1ccc(Cl)cc1
InChIKey: SCIQVOYRQAZVMN-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 523.08, ALogP 6.07, HBA 4, HBD 2, PSA 75.27, QED 0.32
Compound (SMILES): Cc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C(=O)Nc2ccc3c(c2)C[C@@H](NS(=O)(=O)c2cccs2)C3)c1
InChIKey: MUSVRXWCIMGFPH-DEOSSOPVSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 570.66, ALogP 6.75, HBA 4, HBD 2, PSA 75.27, QED 0.27
Compound (SMILES): Cc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C(=O)Nc2ccc3c(c2)C[C@H](NS(=O)(=O)c2cccs2)C3)c1
InChIKey: MUSVRXWCIMGFPH-XMMPIXPASA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 570.66, ALogP 6.75, HBA 4, HBD 2, PSA 75.27, QED 0.27
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1
InChIKey: HVJUJYFSYHNRDU-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.98, ALogP 4.58, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(CNC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: MTKAZQNADZPQPB-GSYOYVAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Competitive antagonism of GnRH-induced response in the reporter gene assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1646.32
Compound (SMILES): CC(=O)NCc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: VHIHFJYBFVXASL-XOUPNVHNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Competitive antagonism of GnRH-induced response in the reporter gene assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1645.33
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccc(N)cc2)n1
InChIKey: FNOHHJHSNNPXEW-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in THP cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 528.66, ALogP 5.26, HBA 7, HBD 3, PSA 106.67, QED 0.28
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: FHFKIZWPIXKTAT-UYLCJRSKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.5, ALogP 5.48, HBA 7, HBD 1, PSA 111.26, QED 0.24
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: NGGJIUOECIKQHE-PMVMPFDFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 2.54, HBA 4, HBD 3, PSA 111.53, QED 0.53
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(CNC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)CO
InChIKey: PJRQWJXKIICEDW-AVKWRMQLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Competitive antagonism of GnRH-induced response in the reporter gene assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 1633.32
Compound (SMILES): CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(CNC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O
InChIKey: SAAWTVRRWMNXKS-OUTFKPDJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Competitive antagonism of GnRH-induced response in the reporter gene assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1603.29
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)c(I)c(O)c2)cc1
InChIKey: ZUWRAORRDMOPTP-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate incubated for 10 mins by fluorescence based plate reader analysis
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 354.14, ALogP 3.58, HBA 3, HBD 3, PSA 60.69, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSTZMXCBWJGKHG-CUYWLFDKSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.39, ALogP 0.45, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(N)c2)n1
InChIKey: CKKYQUBTMVTTRV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in THP cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 528.66, ALogP 5.26, HBA 7, HBD 3, PSA 106.67, QED 0.28
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NS(=O)(=O)c2cccs2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: NXEKMMKJEQUKOX-HSZRJFAPSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 556.63, ALogP 6.44, HBA 4, HBD 2, PSA 75.27, QED 0.29
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: XIPGMFZCORQMAY-FQEVSTJZSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 454.45, ALogP 5.45, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COC(=O)N[C@@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JKHYOWBRQRJSTQ-OAQYLSRUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 468.48, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): O=C(N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: JCQORARWDWFHPF-QMXKBHQESA-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 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 621.78, ALogP 4.91, HBA 4, HBD 3, PSA 114.61, QED 0.33
Compound (SMILES): CS(=O)(=O)NC1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: KKNFPZSPEHSKQU-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.5, ALogP 4.64, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: MXWDSZWTBOCWBK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 307.39, ALogP 1.94, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: QPEKZONCKALHGN-ANDANUJZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membrane
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.5, ALogP 5.48, HBA 7, HBD 1, PSA 111.26, QED 0.24
Compound (SMILES): c1ccc(CN2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: ZVSYVUQYFJBBHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 1A receptor fof rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 408.55, ALogP 4.86, HBA 4, HBD 0, PSA 24.3, QED 0.46
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCc3ccccc3)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: MIHRRKGTTWUDIL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.59, ALogP 4.3, HBA 6, HBD 2, PSA 105.56, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(C)(=O)=O)C3)c1-c1ccc(F)cc1
InChIKey: OAOOUVFCVORAIE-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.52, ALogP 4.07, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): CCC1=CC2Cc3nc4cccc(F)c4c(N)c3C(C1)C2
InChIKey: TUVOGCOVFCKQFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from Human erythrocytes.
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 282.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CCC1=CC2Cc3nc4cc(C)cc(C)c4c(N)c3C(C1)C2
InChIKey: GOVGODJNGLRRGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from Human erythrocytes.
Measurement: IC50 = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 292.43, ALogP 4.82, HBA 2, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NS(C)(=O)=O)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: PMXMADULYZHDGE-OAQYLSRUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 488.53, ALogP 4.95, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: FDHQBDVFBBZMOU-OGUPFJCYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.68, ALogP 4.33, HBA 5, HBD 2, PSA 115.05, QED 0.48
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccn4)CC3)cn2-c2ccccc2)cc1
InChIKey: YATVHWPPUPOJPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 1A receptor fof rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 395.51, ALogP 4.26, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCc3cccnc3)cc2C(=O)Nc2ccccc2)cc1
InChIKey: ILYYIJZMBPMDID-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.46, ALogP 3.46, HBA 6, HBD 2, PSA 98.14, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(C(=O)Nc3ccccc3)n(-c3ccc(Cl)cc3)n2)cc1
InChIKey: ZDICPWAUUOQXIC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.92, ALogP 5.02, HBA 4, HBD 2, PSA 76.02, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(=O)(=O)c2cccs2)C3)c1-c1ccc(F)cc1
InChIKey: WOKRZDMTEXOXTC-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 506.62, ALogP 5.56, HBA 4, HBD 2, PSA 75.27, QED 0.36
Compound (SMILES): O=C1CSc2ccc(OCC(O)CN3CCN(c4ccc(F)cc4)CC3)cc2N1
InChIKey: NYHDZOLJPWXMLQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta-2 adrenergic receptor binding affinity by measuring the displacement of [3H]DHA binding in rat lung
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 417.51, ALogP 2.43, HBA 6, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)c1-c1ccc(F)cc1
InChIKey: FNNZOYHEGGNTMW-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 500.6, ALogP 5.5, HBA 3, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NS(C)(=O)=O)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: PMXMADULYZHDGE-NRFANRHFSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 488.53, ALogP 4.95, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2cc(C(=O)NCc3ccccc3)nn2-c2ccc(Cl)cc2)cc1
InChIKey: PJODYIQQFPXMEA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.92, ALogP 3.81, HBA 5, HBD 3, PSA 119.11, QED 0.38
Compound (SMILES): COC(=O)NCCC1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: MYJNLWYXNNVJAZ-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 496.53, ALogP 6.39, HBA 3, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): O=C1CSc2c(cccc2OCC(O)CN2CCN(c3ccc(F)cc3)CC2)N1
InChIKey: PGAIECSQNAEQMI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta-2 adrenergic receptor binding affinity by measuring the displacement of [3H]DHA binding in rat lung; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.51, ALogP 2.43, HBA 6, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): O=C1CSc2cc(OCC(O)CN3CCN(C(=O)c4ccc(F)cc4)CC3)ccc2N1
InChIKey: WIDNJWUXNYEJOQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta-2 adrenergic receptor binding affinity by measuring the displacement of [3H]DHA binding in rat lung; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 2.07, HBA 6, HBD 2, PSA 82.11, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CSc3ccccc32)CC1
InChIKey: QEEWJKZQASXBDH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta-2 adrenergic receptor binding affinity by measuring the displacement of [3H]DHA binding in rat lung; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.54, ALogP 3.35, HBA 5, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccc(O)cc1
InChIKey: ANNOGSJJXIDSKS-NTUHNPAUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 310.31, ALogP 2.03, HBA 5, HBD 4, PSA 113.58, QED 0.39
Compound (SMILES): CCC1=CC2Cc3nc4cc(F)cc(F)c4c(N)c3C(C1)C2
InChIKey: AQTFLSFWSDSMCO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from Human erythrocytes.
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 300.35, ALogP 4.48, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: VTGBZWHPJFMTKS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): c1ccc(CCCNCCCCNCCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: DKFCKRNSTGLFQA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding against Dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.61, ALogP 5.38, HBA 3, HBD 2, PSA 33.29, QED 0.33
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2C[S+]([O-])c2ccccc21
InChIKey: LAVGUXVQFRRLRA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 505.08, ALogP 5.53, HBA 4, HBD 1, PSA 70.32, QED 0.46
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2CSc2ccccc21
InChIKey: QULYQCVOPXIDGN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of MIP-1-alpha-induced intracellular calcium mobilization in HEK293 cells expressing human CCR1 receptor
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 489.08, ALogP 6.52, HBA 4, HBD 1, PSA 47.26, QED 0.44
Compound (SMILES): CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: MGVRNMUKTZOQOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.22, ALogP 3.03, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CCN(CC)CCN(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: ZYPGNXDQORXUEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]sulpiride from dopamine receptor D2 in rat brain
Measurement: Ki = 3006 nM (pChEMBL 5.519999980926514)
Descriptors: MW 303.28, ALogP 3.81, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): S=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccccn1)NCCCn1ccnc1
InChIKey: LKDFKUICAVMRIZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.49, ALogP 4.93, HBA 5, HBD 2, PSA 58.01, QED 0.28
Compound (SMILES): S=C(NCCCCN(Cc1ccc(Br)cc1)c1ccccn1)NCCCn1ccnc1
InChIKey: WRTYQXXLXRUQCR-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 501.5, ALogP 4.38, HBA 5, HBD 2, PSA 58.01, QED 0.28
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@@H](C)CN1
InChIKey: GFDDXUQTWACMNH-KGLIPLIRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding against Dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.37, ALogP 2.3, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): S=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCc1c[nH]cn1
InChIKey: JVUDMRCWRBXJRH-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): Cc1ccc(-c2c(C)cccc2C(=O)Nc2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc1
InChIKey: UZHHQLXSRNDLIY-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 496.63, ALogP 5.67, HBA 3, HBD 2, PSA 75.27, QED 0.36
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
InChIKey: FTOFUXGQJCLRCU-UOXQYSJJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory concentration against monkey plasma renin at pH 7.4
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 705.97, ALogP 4.74, HBA 8, HBD 4, PSA 144.75, QED 0.14
Compound (SMILES): S=C(NCCCN(Cc1ccc(Br)cc1)c1ccccn1)NCCCn1ccnc1
InChIKey: XDXITHMQDDABKG-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 487.47, ALogP 3.99, HBA 5, HBD 2, PSA 58.01, QED 0.32
Compound (SMILES): S=C(NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCCn1ccnc1
InChIKey: QIULUWOUGSWFIR-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 556.36, ALogP 5.3, HBA 5, HBD 2, PSA 58.01, QED 0.25
Compound (SMILES): CCN(CC)CCc1c[nH]c2cccc(O)c12
InChIKey: OHHYMKDBKJPILO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the effective concentration at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 232.33, ALogP 2.76, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CCN(CC)CCc1c[nH]c2cc(F)ccc12
InChIKey: RPWUTEXLVPDNEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the effective concentration at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 234.32, ALogP 3.19, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccccc12
InChIKey: LSSUMOWDTKZHHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the effective concentration at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 216.33, ALogP 3.05, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): c1ccc(CCCN2CCNCC2)cc1
InChIKey: LOJCUYCKDGYLJH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding against Dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.32, ALogP 1.52, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1C/C=C/c1ccccc1
InChIKey: PAMWYTGSEASMOS-GOHAXOGJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding against Dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 476.61, ALogP 6.18, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): S=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCCc1c[nH]cn1
InChIKey: NVCYUUAACPZSFA-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 570.39, ALogP 5.76, HBA 4, HBD 3, PSA 68.87, QED 0.19
Compound (SMILES): COc1cc(/C=C(/C#N)C(N)=O)cc(CSCc2ccc(Cl)cc2)c1O
InChIKey: LSTSYXGQPRASQW-NSIKDUERSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.88, ALogP 3.88, HBA 5, HBD 2, PSA 96.34, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)c1-c1ccc(C#N)cc1
InChIKey: MEICPLZXVLQHSW-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 507.62, ALogP 5.23, HBA 4, HBD 2, PSA 99.06, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CNC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: MKPGJCFULHSGDD-YAYFWMKNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Competitive antagonism of GnRH-induced response in the reporter gene assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1603.29
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: LTZHSBVHIKMMIM-GZHXFNRCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membrane
Measurement: Ki = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 355.43, ALogP 4.43, HBA 5, HBD 1, PSA 68.12, QED 0.61
Compound (SMILES): c1ccc(CCCN2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: NTNUZVAWJJOFJL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding against Dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 322.5, ALogP 3.87, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): CN(CCc1cccc(Cl)c1)CCN1CCCC1
InChIKey: QVJINWATNLFUKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]sulpiride from dopamine receptor D2 in rat brain
Measurement: Ki = 6497 nM (pChEMBL 5.190000057220459)
Descriptors: MW 266.82, ALogP 2.91, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCCCC1
InChIKey: UPBDZILZTPVMPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]sulpiride from dopamine receptor D2 in rat brain
Measurement: Ki = 6752 nM (pChEMBL 5.170000076293945)
Descriptors: MW 329.32, ALogP 4.34, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCCC1
InChIKey: DIQGETYKBHZBFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]sulpiride from dopamine receptor D2 in rat brain
Measurement: Ki = 1209 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.29, ALogP 3.95, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): S=C(NCCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCCc1c[nH]cn1
InChIKey: YZOMBPDHOVUNRI-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 584.41, ALogP 6.15, HBA 4, HBD 3, PSA 68.87, QED 0.17
Compound (SMILES): C[N+]1(CCCC(C#N)c2ccc3ccccc3c2)CCC(O)(c2ccc(Cl)cc2)CC1.[I-]
InChIKey: FRCNNIVVHPUQDZ-UHFFFAOYSA-M
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of MIP-1-alpha-induced intracellular calcium mobilization in HEK293 cells expressing human CCR1 receptor
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434, ALogP 6.01, HBA 2, HBD 1, PSA 44.02, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(c2ccc(C)cc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: HXYNKYIBOAOJHS-DBIFVHOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells
Measurement: Ki = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 431.53, ALogP 5.88, HBA 5, HBD 1, PSA 68.12, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)c1-c1ccc(Cl)cc1
InChIKey: KAVUYBYDHINKNE-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.05, ALogP 6.01, HBA 3, HBD 2, PSA 75.27, QED 0.33
Compound (SMILES): O=C(NCCCc1c[nH]cn1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: MROIMDQJEATEJZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 526.27, ALogP 4.81, HBA 4, HBD 3, PSA 85.94, QED 0.33
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Br)cc1)c1ccccn1
InChIKey: RNZMLIKROZUKPH-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 487.47, ALogP 4.06, HBA 4, HBD 3, PSA 68.87, QED 0.28
Compound (SMILES): CN(CCN1CCCC1)Cc1ccc(Cl)c(Cl)c1
InChIKey: FVDIBFWPKYGJJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]sulpiride from dopamine receptor D2 in rat brain
Measurement: Ki = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 287.23, ALogP 3.52, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CC(C)Nc1ccc(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: ZCPXZBSZFSAVGC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.54, ALogP 2.22, HBA 7, HBD 6, PSA 176.32, QED 0.16
Compound (SMILES): I.N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: MGOBTWXFFWOHAP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of MIP-1-alpha-induced intracellular calcium mobilization in HEK293 cells expressing human CCR1 receptor
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.97, ALogP 5.86, HBA 3, HBD 1, PSA 47.26, QED 0.54
Compound (SMILES): Fc1ccc(C(OCCN2CCC[C@H]2CNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: RNMMMKSJGRTVQB-NDEPHWFRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding against Dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 464.6, ALogP 5.76, HBA 3, HBD 1, PSA 24.5, QED 0.35
Compound (SMILES): Cc1cc(C)c(NC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c(C)c1
InChIKey: ZOYSLPZNUAYMBX-OVCLIPMQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 322.36, ALogP 3.57, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1OC
InChIKey: OGMGJMNDWROISI-ILUCRQKDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 447.53, ALogP 5.58, HBA 6, HBD 1, PSA 77.35, QED 0.42
Compound (SMILES): CC(=O)NCc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: VHIHFJYBFVXASL-PMCKNQAMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Competitive antagonism of GnRH-induced response in the reporter gene assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 1645.33
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NNPGQYMXSXYOPB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding against Dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 578.65, ALogP 6.77, HBA 4, HBD 0, PSA 24.94, QED 0.17
Compound (SMILES): O=[N+]([O-])c1ccc(N(CC/N=C(\S)NCCCc2c[nH]cn2)Cc2ccc(Cl)c(Cl)c2)nc1
InChIKey: YKUBAORRJVYOOP-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 508.44, ALogP 4.53, HBA 6, HBD 3, PSA 112.34, QED 0.09
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: ZGCGQHXDUDCCCX-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 542.33, ALogP 4.98, HBA 4, HBD 3, PSA 68.87, QED 0.25
Compound (SMILES): COc1cc2c(CCN(C)C)c[nH]c2cc1F
InChIKey: OYPGINCEFFIAET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the effective concentration at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 236.29, ALogP 2.42, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(OC)cc12
InChIKey: KGDVJQQWCDDEPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the effective concentration at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 246.35, ALogP 3.06, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): c1ccc([C@@]2(N3CCCCC3)C[C@H]3C[C@H]3C2)cc1
InChIKey: IQHBDLUJVLOBJA-SCAQPMJSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was evaluated for its ability to displace [3H](+)-pentazocine from sigma receptor in Guinea pig brain
Measurement: Ki = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 241.38, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1CCCc1ccccc1
InChIKey: XFHMIYUKNNXRRC-FTJBHMTQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding against Dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)cc(Cl)c4c(N)c3C(C1)C2
InChIKey: RSDNICWRHUAZOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from Human erythrocytes.
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 333.26, ALogP 5.51, HBA 2, HBD 1, PSA 38.91, QED 0.7