lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CCC(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: VJJQYZRXRRIJIU-XELASAAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membrane
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 454.52, ALogP 1.6, HBA 7, HBD 2, PSA 105.17, QED 0.63
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: WTWXYJSBRDPEQS-GDAFCXFGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membrane
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 494.59, ALogP 2.21, HBA 7, HBD 2, PSA 97.33, QED 0.46
Compound (SMILES): COC(=O)/C=C/C(=O)NC[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: HGWDEKWYGAVQDF-XMSMROCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membrane
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 508.62, ALogP 2.46, HBA 7, HBD 2, PSA 97.33, QED 0.43
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1NC(=O)/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MKPRSYPYTIHVPA-LLGIIEGRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membrane
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 512.65, ALogP 4.2, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: VUBGOJHJGFQVIC-VEDZNKNSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membrane
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 526.68, ALogP 4.45, HBA 5, HBD 2, PSA 71.03, QED 0.52
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: QZDANAWJLUZBMD-RDYFDFNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membrane
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 452.51, ALogP 1.38, HBA 7, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): Cc1ccc2c(n1)SCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: BBYVQBNYXZIDGW-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.45, ALogP 2.5, HBA 6, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2cccnc2SC3)cc1
InChIKey: HLIMRHGQWNYSKN-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 344.42, ALogP 2.19, HBA 6, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(C(F)(F)F)cc2SC3)cc1
InChIKey: UIWAHXLXRURYJZ-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.43, ALogP 3.81, HBA 5, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(Cl)cc2SC3)cc1
InChIKey: OEZYKWLLDKHTRE-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 377.88, ALogP 3.45, HBA 5, HBD 1, PSA 77.98, QED 0.74
Compound (SMILES): COc1ccc2c(c1)SCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: DMXTVXWEGNJBRF-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 373.46, ALogP 2.8, HBA 6, HBD 1, PSA 87.21, QED 0.76
Compound (SMILES): FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12
InChIKey: BQAVZGJJQFJSMW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 400.45, ALogP 5.08, HBA 4, HBD 0, PSA 33.43, QED 0.61
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)O)cc(O)c2c1)Nc1ccc2cc(C(=O)O)cc(O)c2c1
InChIKey: SIWVJBJPYHPOMC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 assessed as residual activity using biotinylated histone H4 (1 to 21) as substrate incubated for 60 mins in presence of SAM by AlphaLISA method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 432.39, ALogP 4.44, HBA 5, HBD 6, PSA 156.19, QED 0.28
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
InChIKey: TXZPMHLMPKIUGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 347.4, ALogP 2.47, HBA 4, HBD 2, PSA 87.74, QED 0.89
Compound (SMILES): c1ccc(-c2ncc3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: CSZGXYBGYFNSCO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 272.31, ALogP 3.48, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OEDPHAKKZGDBEV-CQZJAECQSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y2C9
Assay: Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1510.26
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: LJUIOEFZFQRWJG-GHYFRYPYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of biotin labelled Pam2CSK4 binding to His tagged human TLR2 after 45 mins by AlphaScreen assay
Measurement: IC50 = 426.3 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1271.85
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CCS)C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: CAIOFMMHDOJFQR-JJGWWSOQSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as induction of NF-kappaB signaling after 24 hrs by luminescence based luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1540.09
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: XWTKNAKNIMXMRA-JJGWWSOQSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Displacement of Eu-DTPA from human TLR2 expressed in HEK293 cells after 1 hr
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1493.99
Compound (SMILES): C[Si](C)(C)c1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1
InChIKey: AMUXFUKEWVWFMP-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.61
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(C3CC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: VBMSSHPBPUWMQA-UNMCSNQZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.55, ALogP 2.94, HBA 5, HBD 0, PSA 71.33, QED 0.69
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(C3CCCCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: RBLIZQQDPZHRGB-ZCYQVOJMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.63, ALogP 4.11, HBA 5, HBD 0, PSA 71.33, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1
InChIKey: LWHMUBUYHQTDMK-SFTDATJTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.58, ALogP 2.88, HBA 8, HBD 1, PSA 118.89, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)O
InChIKey: YRFVDMSYFVWLJK-AQRCPPRCSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Competitive inhibition of human recombinant PACE4 expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 6.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 906.06, ALogP -4.56, HBA 13, HBD 17, PSA 451.06, QED 0.02
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: MCRFONGIRQMEHT-FLMSMKGQSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Competitive inhibition of human recombinant PACE4 expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 6.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 983.24, ALogP -4.81, HBA 13, HBD 21, PSA 511.54, QED 0.02
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: BKXZMXDOQRUKBY-DFXDLVLWSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Competitive inhibition of human recombinant PACE4 expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 6.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 915.16, ALogP -4.74, HBA 14, HBD 18, PSA 460.01, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: CMGVCQGZBHZPRG-BMGWUDNWSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Competitive inhibition of human recombinant PACE4 expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 6.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 912.16, ALogP -3.66, HBA 12, HBD 18, PSA 449.64, QED 0.02
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: CSEWNEAENOXTIT-FLMSMKGQSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Competitive inhibition of human recombinant PACE4 expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 6.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 941.2, ALogP -4.33, HBA 13, HBD 19, PSA 475.66, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: WZSHFRXRUMWNDY-VJANTYMQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 598.75, ALogP -3.26, HBA 8, HBD 12, PSA 309.31, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZRPNBIQBZKYFRG-LSBAASHUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 711.91, ALogP -2.73, HBA 9, HBD 13, PSA 338.41, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: NTGLPRTZQVMCKO-NXBWRCJVSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Competitive inhibition of human recombinant PACE4 expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 6.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 938.23, ALogP -1.66, HBA 11, HBD 15, PSA 396.61, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-FDISYFBBSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Competitive inhibition of human recombinant PACE4 expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 6.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1051.39
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: BJJNHCSHNBMGJY-FSLKYBNLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Competitive inhibition of human recombinant PACE4 expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 6.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1164.55
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: MVUYPDVYGJZNMG-CUZNLEPHSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Competitive inhibition of human recombinant PACE4 expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 6.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1277.71
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-COLZCUKVSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Competitive inhibition of human recombinant PACE4 expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 6.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1051.39
Compound (SMILES): CN(C)C(=O)CNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCCC2)n1
InChIKey: LXCOLPFHGLYORA-AKSATJCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 441.58, ALogP 2.3, HBA 6, HBD 3, PSA 107.45, QED 0.63
Compound (SMILES): CC(C)(O)CNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCCC2)n1
InChIKey: GHKHMRLGFSCWHI-XKRYALBDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 428.58, ALogP 2.99, HBA 6, HBD 4, PSA 107.37, QED 0.55
Compound (SMILES): CC(C)Oc1nc(NC2COC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: SDGHFCUTUDEKMN-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.5, ALogP 1.74, HBA 7, HBD 3, PSA 105.6, QED 0.67
Compound (SMILES): CC(C)Oc1nc(N[C@@H]2CCOC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: GQBVRCDDSNTLFU-POHYLCFZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 416.52, ALogP 2.13, HBA 7, HBD 3, PSA 105.6, QED 0.65
Compound (SMILES): CC(C)Oc1nc(N[C@H]2CCOC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: GQBVRCDDSNTLFU-HCBKPMGZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.52, ALogP 2.13, HBA 7, HBD 3, PSA 105.6, QED 0.65
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2COC2)nc1C1CC1
InChIKey: OSGKWGGCJCDWTB-KUJQNOKXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 384.48, ALogP 1.83, HBA 6, HBD 3, PSA 96.37, QED 0.72
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1C1CC1
InChIKey: DFVVWZTUNUJGGE-OZEZWJEESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.51, ALogP 2.22, HBA 6, HBD 3, PSA 96.37, QED 0.7
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CC1
InChIKey: DFVVWZTUNUJGGE-UTAINFFSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 398.51, ALogP 2.22, HBA 6, HBD 3, PSA 96.37, QED 0.7
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CC1
InChIKey: ZOJFHCJUQPZETN-LEODNSDVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 412.53, ALogP 2.61, HBA 6, HBD 3, PSA 96.37, QED 0.69
Compound (SMILES): CC(C)(CO)Nc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CC2)n1
InChIKey: SVMWDEJSOCLPLW-VNMKMBSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 400.52, ALogP 2.21, HBA 6, HBD 4, PSA 107.37, QED 0.58
Compound (SMILES): CC(C)(O)CNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CC2)n1
InChIKey: RAEOZLURXVVRLY-VNMKMBSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 400.52, ALogP 2.21, HBA 6, HBD 4, PSA 107.37, QED 0.58
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1C1CCC1
InChIKey: ITWJZICNFXKTSL-LUXJLNKZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.53, ALogP 2.61, HBA 6, HBD 3, PSA 96.37, QED 0.69
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCC1
InChIKey: ITWJZICNFXKTSL-XTIBSVTKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 412.53, ALogP 2.61, HBA 6, HBD 3, PSA 96.37, QED 0.69
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CCC1
InChIKey: SZQOXFDYAUHBOI-AKSATJCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1C1CCC1
InChIKey: VVMKXWIWUUSDNV-AKSATJCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 474.63, ALogP 2.4, HBA 7, HBD 3, PSA 121.28, QED 0.6
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NCCO)nc1C1CCC1
InChIKey: XCAUXLGRLGRWJV-OMRIEBIYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 386.5, ALogP 1.82, HBA 6, HBD 4, PSA 107.37, QED 0.59
Compound (SMILES): CC(C)(O)CNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCC2)n1
InChIKey: JRNJLMMFPDHAJY-NSIUCBPLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 414.55, ALogP 2.6, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2COC2)nc1C1CCCC1
InChIKey: GKRODCLKLNRCSS-LEODNSDVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.53, ALogP 2.61, HBA 6, HBD 3, PSA 96.37, QED 0.69
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1C1CCCC1
InChIKey: VMTZDIHMLVWUQZ-UXNRQTTCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.56, ALogP 3, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)c1
InChIKey: BZCALJIHZVNMGJ-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: MRIOGKRJKDBCOA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 475.54, ALogP 6.29, HBA 4, HBD 1, PSA 62.3, QED 0.48
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: SZFPLTZHLNJOFR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 501.45, ALogP 6.19, HBA 4, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(S(C)(=O)=O)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: JQRBMCDLOPKBNY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 511.55, ALogP 4.57, HBA 6, HBD 1, PSA 96.44, QED 0.55
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: RWXBWHDWCFBJCW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 517.45, ALogP 6.07, HBA 5, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)F)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: STBFLXWLGPWFDW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 493.53, ALogP 6.37, HBA 4, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C#N)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: PCFYUZVQRMZFEB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500.55, ALogP 5.97, HBA 5, HBD 1, PSA 86.09, QED 0.48
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)C1=NC(C(C)(C)C)C=[S+]1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: JJIIBXATOPZYHM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 497.59, ALogP 4.78, HBA 5, HBD 1, PSA 74.66, QED 0.45
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(F)(F)F)s1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: XVQFCORZELNGNH-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 507.48, ALogP 6.25, HBA 5, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1csc(C(F)(F)F)c1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: KKZDYVMERDWSLD-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 507.48, ALogP 6.25, HBA 5, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1cccnc1N2
InChIKey: BHOCTOJSYIHUDO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.57, ALogP 5.45, HBA 4, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): Cc1ccc2c(c1C)Nc1nc(C(F)(F)F)ccc1CN2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: BZQDBUAGZAQOPN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.56, ALogP 6.47, HBA 4, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): Cc1ccc2c(n1)Nc1ccc(C)c(C)c1N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: VZELSPNRKZDDGT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 435.59, ALogP 5.76, HBA 4, HBD 1, PSA 62.3, QED 0.56
Compound (SMILES): Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2)n1
InChIKey: GZGZYDZBSNEDTO-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 1a entry into human HuH7.5 cells by immunoblotting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 439.53, ALogP 6.34, HBA 5, HBD 0, PSA 43.85, QED 0.26
Compound (SMILES): Cc1ncoc1C(=O)N1CC2CNCC2C1
InChIKey: ILRKKMGSYJDPCB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 221.26, ALogP 0.27, HBA 4, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): O=C(c1cccnc1)N1CC2CNCC2C1
InChIKey: OBNXTCCIBTVPPH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(c1ccccn1)N1CC2CNCC2C1
InChIKey: KPURMDWMUNJNJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1CC2CNCC2C1
InChIKey: FPPMNAOECAYTAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 216.28, ALogP 0.98, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CC3CNCC3C2)cc1
InChIKey: LMURERRHDMDFGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 246.31, ALogP 0.99, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)N1CC2CNCC2C1
InChIKey: OWQGYUFKEMELBK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.38, ALogP 2.77, HBA 3, HBD 1, PSA 41.57, QED 0.95
Compound (SMILES): O=C(c1ccccc1)N1CC2CNCC(C2)C1
InChIKey: BNXKZZZGHZDNKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 230.31, ALogP 1.37, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COc1ccc(C(=O)N2CC3CNCC(C3)C2)cc1
InChIKey: QVUMHMHDZSGOQN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 260.34, ALogP 1.38, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC(C2)C1
InChIKey: OWGALOIRPXUFMD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 231.3, ALogP 0.76, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(c1ccncc1)N1CC2CNC(C2)C1
InChIKey: SXXVFTHHNPFWFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 217.27, ALogP 0.52, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(c1ccc(F)o1)N1CC2CNCC2C1
InChIKey: YRJXIUNIRVSCPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1cc(F)co1)N1CC2CNCC2C1
InChIKey: PLQXXAVXCSTSDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1occc1F)N1CC2CNCC2C1
InChIKey: WXFJHDPNAFRAND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)o1)N1CC2CNCC2C1
InChIKey: GTUIQNHJSXQMKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of human 5HT3 receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1cc(Cl)co1)N1CC2CNCC2C1
InChIKey: HLOGNWFNJMJTFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1occc1Cl)N1CC2CNCC2C1
InChIKey: XXKYVKOMLITFKH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(Br)o1)N1CC2CNCC2C1
InChIKey: GGPRUUQFBUCJMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1cc(Br)co1)N1CC2CNCC2C1
InChIKey: NMIYWOZAHQVTIW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1occc1Br)N1CC2CNCC2C1
InChIKey: CRCWSASAEVRBQR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): N#Cc1ccc(C(=O)N2CC3CNCC3C2)o1
InChIKey: HSPGCGUPFQHASA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): N#Cc1coc(C(=O)N2CC3CNCC3C2)c1
InChIKey: FEXICIZLMMJVEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): N#Cc1ccoc1C(=O)N1CC2CNCC2C1
InChIKey: ZJSCNDMSVCKOLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N2CC3CNCC3C2)o1
InChIKey: VGHRMGBKIWAGMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 220.27, ALogP 0.88, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): Cc1ccoc1C(=O)N1CC2CNCC2C1
InChIKey: XCORZZYKCQYSQJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.27, ALogP 0.88, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1ccc(F)o1)N1CC2CNCC(C2)C1
InChIKey: YTKDGWHLDZNCMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1cc(F)co1)N1CC2CNCC(C2)C1
InChIKey: OWGROKMAKCBXPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1occc1F)N1CC2CNCC(C2)C1
InChIKey: ZAVZYZZLAYQHQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8