lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Oc1ccccc1)OCc1ccccc1
InChIKey: NGAUZCRIRRLFOO-SGIRGMQISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.5, ALogP 2.54, HBA 5, HBD 3, PSA 105.76, QED 0.43
Compound (SMILES): COC(=O)[C@H](COC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: DYNBPLCSQQIQFD-GNLSCFOOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 611.56, ALogP 2.32, HBA 13, HBD 1, PSA 186.9, QED 0.21
Compound (SMILES): c1ccc(CC2=NCCN2)cc1
InChIKey: JIVZKJJQOZQXQB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 160.22, ALogP 1.23, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12
InChIKey: MRMBZHPJVKCOMA-YJFSRANCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.4, ALogP -1.89, HBA 7, HBD 1, PSA 102.37, QED 0.5
Compound (SMILES): NC(=O)COc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: YZGBAURBIITWIY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 273.3, ALogP 0.1, HBA 6, HBD 3, PSA 130.14, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1Oc1ccccc1)OCc1ccccc1
InChIKey: NGAUZCRIRRLFOO-FBLLAGFSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.5, ALogP 2.54, HBA 5, HBD 3, PSA 105.76, QED 0.43
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: YAAYYZAARZCUQN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 359.43, ALogP 1.24, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: LFTHSVHVSCMOQP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 phosphorylation in LoVo cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.59, ALogP 5.75, HBA 8, HBD 1, PSA 88.87, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCC(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YEQHQUIPLHIYJE-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 430.37, ALogP 1.78, HBA 9, HBD 5, PSA 170.82, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1OCc1ccccc1)OCc1ccccc1
InChIKey: PSINVVCFEGJVSN-ZEVJAHDQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.53, ALogP 2.68, HBA 5, HBD 3, PSA 105.76, QED 0.39
Compound (SMILES): COc1cccc2c1CCC(N)C2
InChIKey: SIHPGAYIYYGOIP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki > 33333 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 177.25, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(CC(C)N)c2c1
InChIKey: OGNJZVNNKBZFRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 204.27, ALogP 2.07, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: HTNVOFNARQMQGV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 712.86, ALogP 2.85, HBA 9, HBD 6, PSA 209.29, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: JGBFILKSOSOQIX-SJARJILFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 785.99, ALogP 6.44, HBA 7, HBD 4, PSA 144.47, QED 0.09
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: NUKQDDDIEUKMIF-WBCKFURZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 757.94, ALogP 5.66, HBA 7, HBD 4, PSA 144.47, QED 0.11
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: FOKCUERTAYBKPN-RWYGWLOXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 743.91, ALogP 5.27, HBA 7, HBD 4, PSA 144.47, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: QUBPJJHCAOTXEB-KBXRYBNXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.38, ALogP 2.71, HBA 8, HBD 4, PSA 133.52, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: LTACDIIPISHXNX-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.36, ALogP 2.32, HBA 8, HBD 4, PSA 133.52, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-QFZCZCNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): CCC(N)Cc1ccc2c(c1)CCN2
InChIKey: WHXRWSJORCUAFO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vivo inhibition of DA uptake at dopamine uptake site
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 1.93, HBA 2, HBD 2, PSA 38.05, QED 0.76
Compound (SMILES): Cc1c(CC(C)N)ccc2c1CCN2
InChIKey: NVWCBJGYXNZMDM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vivo inhibition of DA uptake at dopamine uptake site
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 190.29, ALogP 1.85, HBA 2, HBD 2, PSA 38.05, QED 0.75
Compound (SMILES): CCCCO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GFBNAICZWORTRP-MZKRTTBSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.51, ALogP 2.28, HBA 5, HBD 3, PSA 105.76, QED 0.37
Compound (SMILES): CC(C)(C)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: RHNULCWVJCENCM-JQVVWYNYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.51, ALogP 2.28, HBA 5, HBD 3, PSA 105.76, QED 0.55
Compound (SMILES): CC(N)Cc1ccc2c(c1)CCN2
InChIKey: YAVKNEHUAXPRSK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vivo inhibition of DA uptake at dopamine uptake site
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 176.26, ALogP 1.54, HBA 2, HBD 2, PSA 38.05, QED 0.72
Compound (SMILES): CCCN(CCC)C1CCc2cccc(OCCCCCCOc3cccc4c3CC(N(CCC)CCC)CC4)c2C1
InChIKey: HLPZOVNKHVYFCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 576.91, ALogP 8.66, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): CCN1CCc2cc(CC(C)N)c(C)cc21
InChIKey: LRZMNFBWNOBYAQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vivo inhibition of DA uptake at dopamine uptake site
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.34, ALogP 2.27, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIKey: JICMCJAFBMCIIX-FBLLAGFSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 507.57, ALogP 1.94, HBA 6, HBD 3, PSA 130.67, QED 0.38
Compound (SMILES): CCN1CCc2c1ccc(CC(C)N)c2C
InChIKey: AAONCJIIKCSWIL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vivo inhibition of DA uptake at dopamine uptake site
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.34, ALogP 2.27, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): Cc1cc2c(cc1CC(C)N)CCN2
InChIKey: KMDNCNZLZNDTAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vivo inhibition of DA uptake at dopamine uptake site
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 190.29, ALogP 1.85, HBA 2, HBD 2, PSA 38.05, QED 0.75
Compound (SMILES): c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
InChIKey: FMMWHPNWAFZXNH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: DRUGMATRIX: CYP450, 1A2 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 252.32, ALogP 5.74, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: RURHWSRXSNDSQJ-HKBQPEDESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 726.89, ALogP 3.11, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: ILXBHSJAXBREPQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 702.86, ALogP 5.91, HBA 7, HBD 3, PSA 124.6, QED 0.15
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1Sc1ccccc1)OCc1ccccc1
InChIKey: LKVLCOTZWXWKQV-FBLLAGFSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 475.57, ALogP 3.26, HBA 5, HBD 3, PSA 96.53, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CNC1=O)OCc1ccccc1
InChIKey: VQAJJNPCVYMTSC-DLBZAZTESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.4, ALogP 1.14, HBA 4, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): C[C@@H]1CN(O)C(=O)[C@@H]1N
InChIKey: SKYSFPFYQBZGDC-QWWZWVQMSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 130.15, ALogP -0.82, HBA 3, HBD 2, PSA 66.56, QED 0.42
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at wild-type rat GluN1/2A expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-IABMMNSOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2
InChIKey: HGUFODBRKLSHSI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: DRUGMATRIX: Vascular Endothelial Growth Factor (VEGF) radioligand binding (ligand: [125I] VEGF)
Measurement: IC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 321.97, ALogP 6.2, HBA 2, HBD 0, PSA 18.46, QED 0.49
Compound (SMILES): CN1CCN(c2cccc3ccc(OCCOc4ccc5cccc(N6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: DXVCDEJYEPFURE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 510.68, ALogP 4.95, HBA 6, HBD 0, PSA 31.42, QED 0.33
Compound (SMILES): CCC(N)Cc1ccc2c(c1Cl)CCN2
InChIKey: QCTBZYPIYNXORH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vivo inhibition of DA uptake at dopamine uptake site
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.74, ALogP 2.59, HBA 2, HBD 2, PSA 38.05, QED 0.83
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CC3
InChIKey: MLTLPVPFGWTQSN-AWEZNQCLSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 468.47, ALogP 0.99, HBA 9, HBD 5, PSA 197.9, QED 0.32
Compound (SMILES): Cc1cc(N(C)C)ccc1CC(C)N
InChIKey: HFQMYSHATTXRTC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vivo inhibition of DA uptake at dopamine uptake site
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.31, ALogP 1.95, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: DTKJGQRHUHIVHR-UEXGIBASSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.44, ALogP 1.03, HBA 6, HBD 3, PSA 122.83, QED 0.43
Compound (SMILES): CC(C)(N)Cc1ccc2c(c1)CCN2
InChIKey: PKPUYCARJYPIIE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vivo inhibition of DA uptake at dopamine uptake site
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 1.93, HBA 2, HBD 2, PSA 38.05, QED 0.75
Compound (SMILES): C[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CNCCCN=C(N)N)C(c1ccccc1)c1ccccc1
InChIKey: JKHFKJGWQYBAFO-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin 4 receptor (hMC4R) using [125I]- agouti related protein (AGRP) as radioligand
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 557.7, ALogP 1.93, HBA 5, HBD 4, PSA 160.14, QED 0.13
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): CC(N)Cc1ccc2c(c1Cl)CCN2
InChIKey: UWEORUSMUYMWMZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vivo inhibition of DA uptake at dopamine uptake site
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.71, ALogP 2.2, HBA 2, HBD 2, PSA 38.05, QED 0.79
Compound (SMILES): OCCNc1ccnc2cc(Cl)ccc12
InChIKey: RSYOSUMAMNFKSM-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 222.68, ALogP 2.29, HBA 3, HBD 2, PSA 45.15, QED 0.84
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): NC1CCc2ccccc2C1
InChIKey: LCGFVWKNXLRFIF-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 147.22, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: JAKBYSTWCHUQOK-NDBXHCKUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity against mu opioid receptor using guinea pig ileum (GPI) assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 535.65, ALogP 0.8, HBA 6, HBD 3, PSA 150.27, QED 0.43
Compound (SMILES): NCC(=O)O
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: EC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCCCC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: OWBVDAUZBZRFGZ-UMSFTDKQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 768.97, ALogP 4.28, HBA 9, HBD 6, PSA 209.29, QED 0.05
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: DZXJXMVVPYPVPL-YTTGMZPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 740.92, ALogP 3.5, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Oc4ccccc4)c3)c2cc1OC
InChIKey: VVHLRJCWFVPVSW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.43, ALogP 5.66, HBA 6, HBD 1, PSA 76.4, QED 0.45
Compound (SMILES): CN[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UMQFFYQMTCKUJM-WTBLPMODSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1062.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: SGYDRBBPYPDBRO-LAZRLQHVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 11.84 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1032.26
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N(C)[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: RWYRUUWOABTOSN-JBJZNJHGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 124.3 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: YMDVFVDSTRVRPC-DDOYJDHJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 18.19 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1048.26
Compound (SMILES): COc1cccc(CC(C)N)c1OC
InChIKey: DHLWJXGSZDJWKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus
Measurement: Kd = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCC(=O)OC)cc1
InChIKey: WRJKULUFWRQKHT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.29, ALogP 1.75, HBA 5, HBD 1, PSA 81.7, QED 0.8
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CCc1ccc(Cl)cc1)CC(=O)O
InChIKey: LZZPPPZINPSHEI-YQRDHOFASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity against CCK-A receptor in guinea pig pancreatic membranes
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 592.14, ALogP 5.83, HBA 4, HBD 3, PSA 111.73, QED 0.27
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: OXPFQDPMHQMMAD-BHVANESWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 658.8, ALogP 5.83, HBA 6, HBD 3, PSA 115.37, QED 0.18
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: PMGJGWUEROWQJW-LHEWISCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 672.83, ALogP 5.76, HBA 6, HBD 3, PSA 115.37, QED 0.17
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: TWFDBVKIWAXYPQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 672.83, ALogP 5.9, HBA 6, HBD 3, PSA 115.37, QED 0.16
Compound (SMILES): CN(C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IYPQGGAZCDEUJO-PLYLYKGUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 641.6, ALogP 5.69, HBA 4, HBD 3, PSA 122.81, QED 0.26
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: FJCZHMXAGBYXHJ-QGZVFWFLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 441.36, ALogP 4.14, HBA 3, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: LQIBGFAXEBHGIC-JBJZNJHGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: XQOMHPQXEDJCGI-JDBXKHNRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 11.05 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: HMXVKJKGTQRUOL-JDBXKHNRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 67.48 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1046.29
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1OC(=O)c1ccccc1)OCc1ccccc1
InChIKey: HFXHAUDVMVAJNA-FBLLAGFSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.51, ALogP 2.32, HBA 6, HBD 3, PSA 122.83, QED 0.31
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccccc1)CC3
InChIKey: LBCNVSANQLBTPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.35, ALogP 1.95, HBA 6, HBD 2, PSA 94.2, QED 0.75
Compound (SMILES): CC(C)NCC(O)c1ccc(Cl)c(Cl)c1
InChIKey: VKMGSWIFEHZQRS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Inhibitory concentration against beta-1-adrenergic receptor in isolated guinea pig atria
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 248.15, ALogP 3.02, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CC[C@H](Oc2ccc(Cl)cc2Cl)C[C@H]1C(=O)O
InChIKey: IDKSGHOHJZZRDZ-JJKGTWHISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity against CCK-A receptor in guinea pig pancreatic membranes
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 668.62, ALogP 6.85, HBA 5, HBD 3, PSA 120.96, QED 0.24
Compound (SMILES): CNCCc1ccc(O)c(O)c1
InChIKey: NGKZFDYBISXGGS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 167.21, ALogP 0.86, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): O=C(CCc1ccccc1)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YYTYMENWZQHVGX-CKOJHNACSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 515.57, ALogP 2.64, HBA 6, HBD 3, PSA 122.83, QED 0.27
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: IXKLVQSHOHLDCH-NDEPHWFRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 655.81, ALogP 3.6, HBA 8, HBD 5, PSA 180.19, QED 0.09
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: KABZRBRZZFAAPS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 785.99, ALogP 6.57, HBA 7, HBD 4, PSA 144.47, QED 0.08
Compound (SMILES): Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2
InChIKey: IBYGZZKGKLQRQF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.33, ALogP 3.51, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCSCc4csc(N=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: PUMVZQPDPMFSFN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 685.84, ALogP 3.75, HBA 9, HBD 5, PSA 189.42, QED 0.08
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCCC(=O)NCCSCc4csc(N=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: YHFQPSCSFUPBHC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 770.94, ALogP 3.64, HBA 10, HBD 6, PSA 218.52, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCC(=O)NCCSCc4csc(N=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: ZDIJKBDHDJOKNO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 756.92, ALogP 3.25, HBA 10, HBD 6, PSA 218.52, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCC(=O)NCCSCc4csc(N=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: SQOFWEYFVZRPBW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 742.89, ALogP 2.86, HBA 10, HBD 6, PSA 218.52, QED 0.06
Compound (SMILES): N[C@H](C(=O)O)c1cc(O)no1
InChIKey: IRJCBFDCFXCWGO-BYPYZUCNSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H[AMPA from rat recombinant GluA1o expressed in sS9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 158.11, ALogP -0.54, HBA 5, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: OSTNHMODDQIWKV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 757.94, ALogP 5.79, HBA 7, HBD 4, PSA 144.47, QED 0.11
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: OXSCWQUFMCTAJL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 743.91, ALogP 5.4, HBA 7, HBD 4, PSA 144.47, QED 0.12
Compound (SMILES): N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-HZLVTQRSSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3).
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): N[C@H](C(=O)O)C1[C@@H](C(=O)O)[C@@H]1C(=O)O
InChIKey: MATPZHBYOVDBLI-JJYYJPOSSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Metabotropic glutamate receptor 1 agonist activity as basal [3H]- IP formation in rat
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.15, ALogP -1.57, HBA 4, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
InChIKey: ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.48
Compound (SMILES): N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Concentration for half maximal activation of metabotropic glutamate mGluR6 in rat
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 185.07, ALogP -1.49, HBA 4, HBD 4, PSA 130.08, QED 0.39
Compound (SMILES): Nc1c2c(nc3ccccc13)N(C1CCCCC1)CC2
InChIKey: IVZOSCLDRXLTLK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.38, ALogP 3.51, HBA 3, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: TYYIQPKNUREZGD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 655.81, ALogP 3.74, HBA 8, HBD 5, PSA 180.19, QED 0.09
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: DNEJEXULMUZLAR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 729.88, ALogP 5.01, HBA 7, HBD 4, PSA 144.47, QED 0.13
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCCCCN)n2)cc1
InChIKey: SBGMPUIVPOGTGN-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity to human SLK
Measurement: Kd = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 335.46, ALogP 3.51, HBA 5, HBD 2, PSA 67.07, QED 0.65
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DFKDOZMCHOGOBR-NCSQYGPNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Candida albicans squalene synthase(SQS)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 690.74, ALogP 2.88, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CP(=O)(O)CSc1ccc2ccccc2n1
InChIKey: WATNMHGSJFUVDX-JOMNFKBKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human neutrophil gelatinase, matrix metalloprotease-2
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 636.8, ALogP 7.12, HBA 5, HBD 4, PSA 124.18, QED 0.06
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: YYARFNQRUXJMEB-ICTGKNHMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 51.02 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1062.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: LJUHWXKBOZQLDN-ICTGKNHMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1062.29
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FBCQKBJTSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Effective concentration for half maximal stimulation of PI hydrolysis (mGluR1a)
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N(C)[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: DNHHFQHMGNZUOW-ARBHAYAYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1062.29
Compound (SMILES): CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O)C(=O)O
InChIKey: KSSHTSOSCFKFRS-VJBWXMMDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.64, ALogP 3.23, HBA 5, HBD 4, PSA 112.46, QED 0.46
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)CSc1ccc2ccccc2n1)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: UDNLRUDZHBXCON-OFSOJUDTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human neutrophil gelatinase, matrix metalloprotease-2
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 634.78, ALogP 6.59, HBA 6, HBD 3, PSA 113.32, QED 0.14
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](N(C)C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: MRUDPTFRARWCOJ-UWSKEZGXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 1062.29
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZYZIUEVCVLJYFN-ACHDUQACSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 1046.29
Compound (SMILES): CC(C)C[C@H](CS)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: YKHOQKKUOWOUDP-CTNGQTDRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 429.63, ALogP 3.95, HBA 4, HBD 3, PSA 63.13, QED 0.63
Compound (SMILES): CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: OONXADPQRATYFL-GCJKJVERSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human neutrophil gelatinase, matrix metalloprotease-2
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 458.6, ALogP 3.45, HBA 4, HBD 5, PSA 123.32, QED 0.17
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C)C(N)=O
InChIKey: BJGMUCNXLCWWGI-ARBHAYAYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1062.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: NGISEDHBPLFVJG-ARBHAYAYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1062.29
Compound (SMILES): CC(C)C[C@H](CN(O)C=O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: IZYWROOEWSDARX-IRLDBZIGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.59, ALogP 2.87, HBA 5, HBD 3, PSA 103.67, QED 0.34
Compound (SMILES): CC(N)Cc1c[nH]c2ccccc12
InChIKey: QSQQQURBVYWZKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in HEK293 cells assessed as increase in calcium mobilization by FLIPR assay
Measurement: EC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 174.25, ALogP 2.06, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): COc1cccc(OC)c1CC(C)N
InChIKey: OHGNLLDQBKOWJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus
Measurement: Kd = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCCCCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: PJFKIFQLCRIBRM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 816.02, ALogP 6.58, HBA 8, HBD 4, PSA 153.7, QED 0.08
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: BUPULZSGJRTAJI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 787.96, ALogP 5.8, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: HTOJUIVQXWRKOG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 773.93, ALogP 5.41, HBA 8, HBD 4, PSA 153.7, QED 0.11
Compound (SMILES): CC(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: LMOINURANNBYCM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6