lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O
InChIKey: OTSOOHRUMBRSHZ-UHFFFAOYSA-N
Target: Pup--protein ligase (SINGLE PROTEIN), Corynebacterium glutamicum
UniProt: Q8NQE1
Assay: Activation of Corynebacterium glutamicum PafA expressed in Escherichia coli BL-21(DE3) assessed as pup-ylation using Mtb PanB substrate by SDS-PAGE analysis
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 363.4, ALogP 1.34, HBA 6, HBD 0, PSA 77.96, QED 0.5
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1
InChIKey: NWPJLRSCSQHPJV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.64, ALogP 4.12, HBA 4, HBD 1, PSA 52.81, QED 0.73
Compound (SMILES): COc1ccc([C@H](O)CN2CCN(c3cccccc3=O)CC2)cc1OC
InChIKey: SGEKLKJQLHJVDK-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was for its ability to displace [3H]haloperidol binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 370.45, ALogP 1.92, HBA 6, HBD 1, PSA 62.24, QED 0.84
Compound (SMILES): CC(CC1c2ccccc2CCc2ccccc21)CN(C)C
InChIKey: ALELTFCQZDXAMQ-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 293.45, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: CUWODFFVMXJOKD-UVLQAERKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1239.45
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)N1CCCCC1
InChIKey: JGTJANXYSNVLMQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 318.46, ALogP 3.1, HBA 4, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CN1CCN(c2ccccc2/C=C2/SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: LHYMPSWMHXUWSK-KGENOOAVSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 448.42, ALogP 4.87, HBA 4, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): CC[n+]1c(-c2ccccc2)c2cc(N/N=N/c3cccc(C(=N)N)c3)ccc2c2ccc(N)cc21
InChIKey: UGKOYGZYLRKTJH-UHFFFAOYSA-O
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.57, ALogP 5.94, HBA 4, HBD 4, PSA 116.52, QED 0.05
Compound (SMILES): C#CCO[C@H]1CN2CCC1CC2
InChIKey: XVFJONKUSLSKSW-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 165.24, ALogP 0.73, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): O=C1CCC(=O)N1C[C@H]1CC[C@H]2CN(c3ncccn3)CCN2C1
InChIKey: UXWBIYCPUVWKHP-KBPBESRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 329.4, ALogP 0.53, HBA 6, HBD 0, PSA 69.64, QED 0.75
Compound (SMILES): CC(N)CCCC(C)(C)O
InChIKey: LREQLEBVOXIEOM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 145.25, ALogP 1.27, HBA 2, HBD 2, PSA 46.25, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 20056.7 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: JMUHBNWAORSSBD-WKYWBUFDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1237.52
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of serotonin hydrochloride-induced calcium flux preincubated for 1 hr followed by serotonin hydrochloride addition by calcium 6 dye based FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC
InChIKey: VBHQKCBVWWUUKN-KZNAEPCWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.47, ALogP 2.64, HBA 5, HBD 1, PSA 51.16, QED 0.82
Compound (SMILES): O=P(O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: RNBGYGVWRKECFJ-VRPWFDPXSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: AC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 340.11, ALogP -2.99, HBA 8, HBD 7, PSA 203.44, QED 0.24
Compound (SMILES): CC(=O)Oc1cc(O[C@H](C)CCCc2ccccc2)cc2c1[C@@H]1C[C@H](O)CC[C@H]1[C@H](C)N2
InChIKey: FFVXQGMUHIJQAO-BFKQJKLPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor by liquid scintillation spectrophotometry
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 437.58, ALogP 5.46, HBA 5, HBD 2, PSA 67.79, QED 0.44
Compound (SMILES): O=C1CC[C@@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCCCC1
InChIKey: GUIGWNGIQKNZBN-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508.53, ALogP 4.84, HBA 4, HBD 0, PSA 36.02, QED 0.53
Compound (SMILES): Clc1ccc2c(NCCCN3CCN(CCCN[C@@H]4Cc5ccccc5CN4)CC3)ccnc2c1
InChIKey: LPTCMGDBLJZDIZ-NDEPHWFRSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 493.1, ALogP 3.96, HBA 6, HBD 3, PSA 55.46, QED 0.37
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BCXQZFAVVLDMBN-SVXLQISOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1120.36
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-VFWSZBFSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): COc1cc(NC(=O)CCc2ccc(C(F)(F)F)cc2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1.O
InChIKey: LPOKWOHKOPFSGG-BGOJXXKFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 519.91, ALogP 5.41, HBA 5, HBD 3, PSA 100.02, QED 0.27
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)[O-])CC(=O)[O-].[Zn+2]
InChIKey: KBSZYPKNRKXZFK-WUTWFRQFSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 745.8, ALogP -5.71, HBA 18, HBD 5, PSA 336.44, QED 0.09
Compound (SMILES): Cc1nc(C)c(/C=C\[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(Cl)cc2)n1
InChIKey: TZJHSQWXRDXDCN-ZJBFNYKTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.83, ALogP 3.49, HBA 5, HBD 1, PSA 72.31, QED 0.85
Compound (SMILES): Cc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C\[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: UHKYOMOXQPXMQY-HTQPURHSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.45, ALogP 4.94, HBA 4, HBD 1, PSA 59.42, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)c(/C=C\[C@@H]2C[C@@H](O)CC(=O)O2)c(C)n1
InChIKey: ANOPSFFNQJWFSF-PMKBXARWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.38, ALogP 3.58, HBA 4, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: LVACOVVOTCZAIW-KQFVITFDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against hMC1R using HEK293 cells was determined by measuring the cAMP accumulation
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 770.9, ALogP -0.69, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: BCXQZFAVVLDMBN-WCZDJTHUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity at human Somatostatin receptor type 1 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1120.36
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CC(=O)O)Cc1ccccc1.O
InChIKey: WEDXJCHKZFQJIC-PVYCQFCTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1)Nc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: XNSDUPNJQXPEKW-ZYMKGWJUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 486.96, ALogP 4.47, HBA 5, HBD 4, PSA 116.81, QED 0.22
Compound (SMILES): Cc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: UHKYOMOXQPXMQY-LKWCPCFXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 403.45, ALogP 4.94, HBA 4, HBD 1, PSA 59.42, QED 0.63
Compound (SMILES): Cc1nc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(Cl)cc2)n1
InChIKey: TZJHSQWXRDXDCN-XLBHYRNJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.82, ALogP 3.49, HBA 5, HBD 1, PSA 72.31, QED 0.85
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C)n1
InChIKey: ANOPSFFNQJWFSF-NXVGNOFTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 341.38, ALogP 3.58, HBA 4, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): CCOC1N([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC(=O)C1(C)Br
InChIKey: BMLVQJNITGJOAB-IDPSTWFOSA-N
Target: Thymidine kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZGQ2
Assay: Competitive inhibition against rat mitochondrial thymidine kinase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.2, ALogP -0.48, HBA 6, HBD 3, PSA 108.33, QED 0.58
Compound (SMILES): CC/C(=N/O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PZTWDJKSLNKKSA-GNVQSUKOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 490.48, ALogP 6.19, HBA 4, HBD 1, PSA 56.14, QED 0.26
Compound (SMILES): CC/C=C\C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: XSRXVSSLMORSDB-WLFSLNMXSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 215.25, ALogP 0.85, HBA 3, HBD 3, PSA 100.62, QED 0.55
Compound (SMILES): O=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccccc3)[C@H]2C1
InChIKey: DDBFYGAIHAZCOR-HGWCJMQYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.46, ALogP 3.38, HBA 4, HBD 4, PSA 111.02, QED 0.25
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNCC2CCN(Cc3ccccc3)C2)co1
InChIKey: HKAWCIGAEVMZGN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 456.38, ALogP 4.72, HBA 5, HBD 1, PSA 50.53, QED 0.53
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)C2)co1
InChIKey: NPLOIWFMUHLKNW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.36, ALogP 4.48, HBA 5, HBD 1, PSA 50.53, QED 0.59
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNCCC2CCN(Cc3ccccc3)C2)co1
InChIKey: PUTIADDALKYHRM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 470.41, ALogP 5.11, HBA 5, HBD 1, PSA 50.53, QED 0.44
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNCC2CCN(Cc3ccccc3)C2)cs1
InChIKey: FYSSSSIVDTYBFD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 472.45, ALogP 5.19, HBA 5, HBD 1, PSA 37.39, QED 0.49
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)C[C@H]1Cc1[nH]c3ccccc3c12
InChIKey: WMJAKEDTFIYKBZ-QVKFZJNVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for Inhibition of Radio Ligand binding of [3H]- DAMGO at Rat brain Opioid receptor mu 1 binding site
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 318.42, ALogP 3.81, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C[C@@H]1C[C@@]3(c2cccc(O)c2)CCN1C
InChIKey: OLISSJIVMPYVMP-IVZQSRNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]- DAMGO binding to Rat brain Opioid receptor mu 1
Measurement: IC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2/C1=C/c1ccccc1)CCCN1C(=O)c2ccccc2/C1=C/c1ccccc1.[Br-].[Br-]
InChIKey: VKJNFFPFNCICIS-NSASEMSKSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]- N-methyl-scopolamine ([3H]NMS) dissociation from porcine cardiac M2-receptors
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 696.98, ALogP 8.79, HBA 2, HBD 0, PSA 40.62, QED 0.08
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-SVBPBHIXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human recombinant Estrogen receptor alpha was determined
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]12
InChIKey: WOSUREDDZAHDRQ-PHPBVZTRSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Measure of Agonist Potency at turkey Purinoceptor P2Y1 stably expressed in 131N1 astrocytoma cell
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 517.22, ALogP -0.97, HBA 13, HBD 7, PSA 269.9, QED 0.21
Compound (SMILES): CC(=C/C(=O)O)/C=C/C1CC1(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: HMDVFKHLXNHBGR-YCBPJFTGSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Compound was tested for binding affinity against retinoic acid receptor using 5 nM of [3H]RA as a radioligand in baculovirus expressed receptor
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CC(=C/C(=O)O)/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: BOOOLEGQBVUTKC-VGPMEXOWSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Compound was tested for binding affinity against retinoic acid receptor using 5 nM of [3H]RA as a radioligand in baculovirus expressed receptor
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(/C=C\CC[N+](=O)[O-])nn2C2CCCCC2)cc1
InChIKey: XTCJVCGAYYRVBO-ALCCZGGFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition concentration of prostaglandin G/H synthase 2 in human blood
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.5, ALogP 4.14, HBA 6, HBD 0, PSA 95.1, QED 0.51
Compound (SMILES): COc1ccc([S@@+]([O-])c2ccc(C(C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: BFELQLHLUNQIHL-KHTLXAHUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 437.61, ALogP 4.38, HBA 5, HBD 0, PSA 62.56, QED 0.63
Compound (SMILES): N#Cc1ccc(N[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1.O=C(O)C(=O)O
InChIKey: TXIRVBRTFDDHFR-BNUOYOMZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 367.5, ALogP 4.92, HBA 3, HBD 2, PSA 47.85, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(C3CCCCC3)C(=O)C[C@@H]12
InChIKey: PSRVOMNSTGJQHT-DSITVLBTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 551.69, ALogP 4.24, HBA 5, HBD 3, PSA 123.84, QED 0.5
Compound (SMILES): CN(C)c1cccc(N2C(=O)C[C@@H]3[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)c1
InChIKey: CQERODVQPASAAN-GMQQYTKMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 588.71, ALogP 4.18, HBA 6, HBD 3, PSA 127.08, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C[C@@H]12
InChIKey: QZEHJMDBYIXFQS-DSITVLBTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 590.64, ALogP 4.02, HBA 7, HBD 3, PSA 166.98, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C[C@@H]12
InChIKey: NFYHLEZOLSLKJA-DSITVLBTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 590.64, ALogP 4.02, HBA 7, HBD 3, PSA 166.98, QED 0.28
Compound (SMILES): Cc1ccc(N2C(=O)C[C@H]3[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIKey: CFELHZHMJBEVRS-ZNZIZOMTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 559.67, ALogP 4.42, HBA 5, HBD 3, PSA 123.84, QED 0.41
Compound (SMILES): Cc1cccc(N2C(=O)C[C@H]3[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)c1
InChIKey: FGPHKRIEFIBUOS-ZNZIZOMTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 559.67, ALogP 4.42, HBA 5, HBD 3, PSA 123.84, QED 0.41
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: HAHDIJYZOQGECB-BQRPEJFJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 573.69, ALogP 4.67, HBA 5, HBD 3, PSA 123.84, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(c3ccccc3)C(=O)C[C@H]12
InChIKey: GJIMVDRKIKKNJY-CCDWMCETSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 545.64, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.43
Compound (SMILES): Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1.Cl
InChIKey: BKZHSJNLPPAJKB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in RD-HGA16 cells assessed as inhibition of orexin A-induced intracellular calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.32, ALogP 3.72, HBA 5, HBD 2, PSA 92.94, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: RMCYKIOWPVOBJX-RNWYCLNJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 334.35, ALogP -2.45, HBA 8, HBD 6, PSA 162.34, QED 0.35
Compound (SMILES): C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H](O)[C@@H]1O
InChIKey: UQSFUQLWOVFBKX-NJOIIQIHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 318.35, ALogP -1.43, HBA 7, HBD 5, PSA 142.11, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: FGIKBEHQPSXRFZ-VPOLOUISSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 304.32, ALogP -1.82, HBA 7, HBD 5, PSA 142.11, QED 0.44
Compound (SMILES): C/C=C(/C=C/C=C/C=C(C)\C=C1/CCCC(CC)=C1C(C)C)C(=O)O
InChIKey: KRRKCGFSBZNROB-YRHBRCDZSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P62965
Assay: Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 1
Measurement: Kd > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 340.51, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.42
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: GOEWKHOSUBKSHZ-KTKRTIGZSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 663.95, ALogP 8.99, HBA 7, HBD 1, PSA 89.77, QED 0.04
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: YHOPZJHJUCQYMX-KTKRTIGZSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 635.89, ALogP 8.21, HBA 7, HBD 1, PSA 89.77, QED 0.05
Compound (SMILES): CC(C)=CCCC(C)=CCCC1=CCC2C(=O)OC(=O)C2C1
InChIKey: BZVOJBNKYQYFHZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.41, ALogP 4.5, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): C[C@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H]1c1ccc(F)c(F)c1
InChIKey: DTYAFBJXWWLRMA-MWTRTKDXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Tested for binding affinity against recombinant human Alpha-1A adrenergic receptor using [125I]HEAT in competition binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 475.51, ALogP 4.97, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cc1c(C(=O)N[C@H](C)CO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GERDYTNXUBOSJO-LLVKDONJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 438.74, ALogP 4.92, HBA 4, HBD 2, PSA 67.15, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccc2c(OCc3ccc(OC(F)(F)F)cc3)cccc12)c1ccc(O)c(Cl)c1
InChIKey: VEHKHQXOBRPGMA-XAZZYMPDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.89, ALogP 6.44, HBA 5, HBD 2, PSA 80.15, QED 0.22
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(OS(=O)(=O)C(F)(F)F)c3CC[C@@H]21
InChIKey: JNAGEIMWCSOQKU-OCCSQVGLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki > 172 nM (pChEMBL 6.763999938964844)
Descriptors: MW 361.39, ALogP 3.21, HBA 4, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): Cl.Cl.OCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: DXUBHXOFLIXZOM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.89, ALogP 3.67, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): C[C@H](N)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: UIAOKSZMJZKWSO-QMMMGPOBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 356.77, ALogP 2.48, HBA 7, HBD 2, PSA 111.34, QED 0.58
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=CC(C)C)CC(=O)NO
InChIKey: IHERVMJHCHNTKO-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 386.45, ALogP 1.42, HBA 4, HBD 5, PSA 123.32, QED 0.27
Compound (SMILES): CNC(=O)c1cccc2c1C[C@@H](NCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: KSDBJCUGQKUZHP-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.55, ALogP 2.43, HBA 5, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): CCCN(CC(C)(C)C)[C@H]1COc2cccc(C(=O)NC)c2C1
InChIKey: WHSCTXIVIOBXRM-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 318.46, ALogP 3.11, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCCN(C(C)C)[C@@H]1COc2cccc(C(=O)NC(C)C)c2C1
InChIKey: UEAKCKJAKUFIQP-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 318.46, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@@H]1C[C@H](F)[C@H](n3cnc4c(N)ncnc43)O1)OC2
InChIKey: FYTFCQRUFXWTCM-JWZWCXEXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.35, ALogP 3.08, HBA 10, HBD 1, PSA 123.61, QED 0.62
Compound (SMILES): Cc1cccc2c1O[P@@](=O)(OC[C@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIKey: DBYXXPDVBXGZQA-RJZJTGBASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.31, ALogP 1.37, HBA 9, HBD 2, PSA 129.08, QED 0.7
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cccc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: UFZMRGCCVPDARB-RLTKGDLXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.41, ALogP 3.33, HBA 8, HBD 1, PSA 108.85, QED 0.56
Compound (SMILES): COc1cccc2c1CC[C@H]1[C@H]2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XXNSAFMKWRWIBC-YTMVLYRLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 468.64, ALogP 6.07, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CS(=O)(=O)Oc1cccc2c1CCC1C2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PRDRZXROMYANHC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 532.71, ALogP 5.4, HBA 5, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: AAPPTVQRFKMVTR-CYBMUJFWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.9, ALogP 3.52, HBA 6, HBD 1, PSA 86.63, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)[C@@H](S)Cc1ccccc1
InChIKey: JXCFHCFAYKJVSI-SQNIBIBYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.5, ALogP 2, HBA 4, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[N+](C)(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1.[I-]
InChIKey: AYMAQWJAVZVYTJ-FSRHSHDFSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to calcium channels of rat heart membranes.
Measurement: Ki = 13720 nM (pChEMBL 4.860000133514404)
Descriptors: MW 418.47, ALogP 2.25, HBA 7, HBD 1, PSA 107.77, QED 0.31
Compound (SMILES): C[C@H](O[C@H]1CCCN[C@H]1c1ccccc1)c1ccccc1
InChIKey: FFKDZHIKRMLWQT-SNRMKQJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Antagonism of NK1 receptor in rat liver microsomes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 4.26, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C[C@@H]2CC3CCC2C3)CC1
InChIKey: LJPUZFQIXKYVEE-HTWSVDAQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 324.47, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COC(=O)[C@H]1C2CCC(C2)C[C@@H]1c1ccc2ccccc2c1
InChIKey: MMQIRPMTFUSCNV-NZFXJPAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.39, ALogP 4.53, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)[C@H]1C2CCC(C2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: FAWYJKWTZBQTRU-XJFAFDKQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 313.22, ALogP 4.69, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: UQRUMRPDWSULKH-YVMJEAJNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK-2 receptors using [3H]NKA as radioligand in cloned human CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 776.93, ALogP -1.42, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): CN1CCN(Cc2ccc3scc(CCN)c3c2)S1(=O)=O
InChIKey: QDTMSLOIVPCLDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 325.46, ALogP 1.39, HBA 4, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)C[C@H]2CCCN3CCCCC23)c2ccccc21
InChIKey: HCDKOXNCGOEUPF-VTBWFHPJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.49, ALogP 3.97, HBA 4, HBD 1, PSA 65.54, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCC(=O)OCc2ccccc2)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1
InChIKey: AQFOKRQZUHTMCC-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.64, ALogP 3.99, HBA 5, HBD 2, PSA 108.05, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OC[C@H](O)CO)[C@@H]1C#Cc1ccccc1
InChIKey: WNHTXFKIIFAXOV-DKXKJSFHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from Adenosine A1 receptor of rat brain membrane
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 461.51, ALogP 3.24, HBA 7, HBD 3, PSA 108.58, QED 0.33
Compound (SMILES): C[C@H](C1=C(O)[C@@](CCc2ccccc2)(C(=O)NCc2ccc(C(C)(C)C)cc2)OC1=O)c1ccccc1
InChIKey: PCMRLOMMAYYDQP-ICACTRECSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 497.64, ALogP 6.14, HBA 4, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CCCCC(CO)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C.O
InChIKey: CYYHPFQZVJOQEB-BFHONNGNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 > 4600 nM (pChEMBL 5.336999893188477)
Descriptors: MW 540.73, ALogP 2.51, HBA 6, HBD 5, PSA 119.56, QED 0.27
Compound (SMILES): CCC(C)C(CO)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C.O
InChIKey: IXKPZYOMKAQFPN-INKXXIMWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 > 540 nM (pChEMBL 6.26800012588501)
Descriptors: MW 540.73, ALogP 2.36, HBA 6, HBD 5, PSA 119.56, QED 0.28
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMQBJNPBIUOLQP-QEHFTRCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 453.63, ALogP 3.41, HBA 5, HBD 4, PSA 98.82, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1CN(CCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: BGZDNABQVVRBEL-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 357.88, ALogP 4.16, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)[C@@H]1C2
InChIKey: YVMTWTZIAIUURI-BCTWRDQXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@@H]1C2
InChIKey: SSPWSCFMVXPMNL-JELPXYNNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): COc1cccc([C@]23CCN(C)[C@H](CC(=O)C2)C3)c1
InChIKey: RMXPANLFBPCCIX-CJNGLKHVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain
Measurement: Ki = 762.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 259.35, ALogP 2.39, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(C[C@@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: XJXBTXINGWHTHD-VSYOVCOZSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 405.5, ALogP 0.68, HBA 5, HBD 5, PSA 141.75, QED 0.33
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIKey: CLVUFWXGNIFGNC-BNWJMWRWSA-N
Target: Neutral alpha-glucosidase C (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVW0
Assay: Inhibitory activity against alpha-glucosidase from rat intestinal maltase at concentration 1 mM
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CC(C)C/C=C1\CC([C@H](CO)OC(=O)CC(C)C)OC1=O
InChIKey: VFZQJDFQMKCYGG-FQTPZGMMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase C alpha
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 298.38, ALogP 2.22, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): CCCCCCCCC(=O)O[C@@H](CO)C1C/C(=C\CC(C)C)C(=O)O1
InChIKey: YYMSDXPLLQKGIC-FPODNABPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase C alpha
Measurement: Ki = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.49, ALogP 3.93, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CCCCCCCC/C=C1\CC([C@H](CO)OC(=O)CC(C)C)OC1=O
InChIKey: JRWOBMZCPLANAH-FSKUKKBSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase C alpha
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 354.49, ALogP 3.93, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCC[C@H]2c1c[nH]cn1
InChIKey: FTWWLMPVXHMPNP-GFCCVEGCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCCOc1nc(N[C@H](CO)Cc2ccccc2)c2cnn(-c3ccccc3)c2n1
InChIKey: AMJHXTWLUCVTRC-SFHVURJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to Adenosine A1 receptor in whole rat brain membranes
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 403.49, ALogP 3.62, HBA 7, HBD 2, PSA 85.09, QED 0.44
Compound (SMILES): CN(O)C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.Cl
InChIKey: HPKGWRRIGXHJML-DZOOLQPHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.5, ALogP 4.28, HBA 5, HBD 2, PSA 73.13, QED 0.58
Compound (SMILES): COC(=O)[C@H]1C2[C@@H](O)C[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: FKFWKGGBTFGKFN-WDFJATGCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1C2C[C@@H](O)[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: VSTISFQVOXBLDI-VXUTWAGNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@H]1C2C[C@@H](O)[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: VSTISFQVOXBLDI-GZNJTBKBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84