lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4nncn4CCC)cc2)CCCN3CC(C)C)cc1
InChIKey: AQXIPTPSJDOCRP-BPHJURSZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 697.95, ALogP 8.14, HBA 8, HBD 1, PSA 104.57, QED 0.09
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3Cc2cnn(C)c2)cc1
InChIKey: OTCWDIPDRRZBOS-KTYKBYJVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 734.97, ALogP 8.02, HBA 9, HBD 1, PSA 109.5, QED 0.08
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4nncn4CCC)cc2)CCCN3CCC)cc1
InChIKey: HLGPSXKLUNQPCL-VBHLJGCZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 683.92, ALogP 7.89, HBA 8, HBD 1, PSA 104.57, QED 0.09
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCCN3CC(C)C)cc1
InChIKey: WQPGTNCTYYTOEZ-XMJKBRHQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 710.98, ALogP 9.13, HBA 7, HBD 1, PSA 91.68, QED 0.09
Compound (SMILES): CC#CCOc1ccc([S@@+]([O-])[C@H](C(=O)NO)C(C)C)cc1
InChIKey: YYOVZJXOBZVIQK-LHSJRXKWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.39, ALogP 1.73, HBA 4, HBD 2, PSA 81.62, QED 0.36
Compound (SMILES): C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NPAHYGKSENJFFL-YNJXMZRRSA-N
Target: Sensor histidine kinase WalK (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q45614
Assay: Inhibition of Bacillus subtilis histidine kinase YycG
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 501.47, ALogP 6.28, HBA 2, HBD 3, PSA 82.19, QED 0.25
Compound (SMILES): O[C@](Cn1cccn1)(c1ccc(F)cc1F)n1cncn1
InChIKey: KNWFVJXJIMAUCK-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 291.26, ALogP 1.15, HBA 6, HBD 1, PSA 68.76, QED 0.78
Compound (SMILES): C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2C(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O
InChIKey: KEIRAXFVAMECMP-VFOAQDGDSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 748.78, ALogP 2.12, HBA 16, HBD 2, PSA 228.47, QED 0.13
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NC3CCC3)c2=O)c1F.Cl
InChIKey: VSTWQTBSAACIGV-RSAXXLAASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releasing hormone receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.52, ALogP 3.99, HBA 6, HBD 1, PSA 65.26, QED 0.52
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)[C@@H]1CC12CCCCC2
InChIKey: UFZQKWQOEXXMRC-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 351.49, ALogP 5.22, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)[C@@H]1CC12CCCCC2
InChIKey: MUBBINBGCICILP-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 366.51, ALogP 4.13, HBA 4, HBD 0, PSA 34.47, QED 0.75
Compound (SMILES): CC(C)C(NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: UUWIYANOKPHUQZ-NTZARQNWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 731.59, ALogP 3.59, HBA 7, HBD 3, PSA 158.82, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](S(=O)(=O)[O-])[C@@H]2O)[C@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.[Na+]
InChIKey: ZHHWZHXFCBJLLJ-ZIAFEUFESA-M
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibitory concentration against blocking of Selectin L during migration of inflammatory cells to inflammatory site
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 973.31, ALogP 5.17, HBA 16, HBD 9, PSA 271.59, QED 0.03
Compound (SMILES): NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O)C1Cc2ccccc2C1
InChIKey: DSKXSKYPLRUWNI-QSFUMIHFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Ability to bind to human cloned B1 receptor in competition binding experiments with [3H][des-Arg10,Leu9]-Kallidin.
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 1064.24
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12
InChIKey: WWVGOVDLTMQAQT-RCMKLKEOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of binding to human placental aromatase Cytochrome P450 19A1
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 286.37, ALogP 3.06, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: BINCYFHKHSPQAO-QFWGAZQRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 655.84, ALogP 5.46, HBA 6, HBD 5, PSA 145.44, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1NCCC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
InChIKey: WEEHADTZCAHCEM-KQXFHTIYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24A
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1182.31
Compound (SMILES): CN1[C@@H]2CC[C@H]1C(c1ccccc1)C(c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-SOAISFHBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against radioligand [3H]paroxetine binding at the serotonin transporter
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C(=O)N1CCCC1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: FDJNTRXHKYKJDR-MLHJIOFPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.88, ALogP 3.53, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)COc1cccc2ccccc12
InChIKey: HTMNHRZEFBOZIL-QEETYVBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV Protease enzyme.(by Dixon analysis)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 645.76, ALogP 1.57, HBA 7, HBD 5, PSA 180.16, QED 0.19
Compound (SMILES): CCCC[C@@H]1CC2[C@@H](CC(=O)OC)[C@@H](Cc3ccccc3)CC1N2C
InChIKey: VGUKOKATWNDEOI-GBYQISHSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 343.51, ALogP 4.31, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CC[C@@H]1CC2[C@@H](CC(=O)OC)[C@@H](Cc3ccccc3)CC1N2C
InChIKey: LDOYMNHWVXMDAX-WRDXCJKLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 315.46, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C[C@H]1C2C[C@@H](C)C(C[C@@H]1Cc1ccccc1)N2C
InChIKey: XNYVYLZVMYKJLQ-QWHCDLIESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 301.43, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-RZAIGCCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: NDCFGYFBDZLTJB-LJYOZPSBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 469.72, ALogP 1.06, HBA 9, HBD 5, PSA 189.15, QED 0.29
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@H]2CC[C@@H]1N2C
InChIKey: OMBOXYLBBHNWHL-KBXIAJHMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIKey: ODJLBQGVINUMMR-TYZONEIPSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 404.5, ALogP 1.9, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CCCOc2ccc(Cc3ccccc3)cc2)[C@@H](C)O)CSC(=O)[C@H](CCSC)NC1=O
InChIKey: BYRCZGYBELHSMY-ANJYFKMSSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1006.26
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CECSFCKUXJBSMW-IWEWVUNSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 451.65, ALogP 5.27, HBA 4, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): C[S+](CCCCc1c[nH]c2ccccc12)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FGPWZIMWVDXAEM-OZQHBPARSA-M
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibitory constant towards indole N-methyl-transferase
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 469.59, ALogP 1.78, HBA 8, HBD 4, PSA 135.1, QED 0.23
Compound (SMILES): CN1[C@@H]2CC[C@H]1[C@@H](c1ccccc1)[C@@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-ZRNYENFQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against Serotonin transporter using 0.2 nM [3H]paroxetine as radioligand
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFNRQMKMRMLZTP-NGTAMTFRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 819.02, ALogP 2.6, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: AJSUGOHRKILWCK-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of hog kidney renin at 10e-9 M concentration
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 761.97, ALogP 3.7, HBA 8, HBD 7, PSA 203.64, QED 0.09
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRKFAKKVJNTEAI-UHXSMRHISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 1317.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KEQGMZSOWIMVMX-KNMMNBRNSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1225.38
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SVSKWIOARLZLTB-JVDOQQLISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1302.47
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AATIFZUMRHSDJB-BKYJBQPSSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1269.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFZUZPTXXFNAJK-XNOQAKMASA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1279.43
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MZGMIASWPKEYNA-CDMMCNGGSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 1203.37
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JSOGMSMRQPKZMU-PBDMPTIOSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1104.24
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QSIHBCOELYBZFI-VHDTVBMRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1118.26
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](CCN2CCc3ccccc3C2)CC1
InChIKey: UNJDLBOQEKJGAH-UWUNEBHHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 329.49, ALogP 3.26, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: LDQCWGIXZGDJNL-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.46, ALogP 5.59, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: KPWSJANDNDDRMB-CALCHBBNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)Nc3ccccn3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: JFSLOZHMGUEVQJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 454.58, ALogP 5.87, HBA 5, HBD 3, PSA 106.49, QED 0.43
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: BPOAALXUMAXZIT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.58, ALogP 4.69, HBA 5, HBD 2, PSA 94.04, QED 0.69
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCS(=O)(=O)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: HKYNFPUDKGPKDB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 495.65, ALogP 4.09, HBA 6, HBD 2, PSA 118.95, QED 0.64
Compound (SMILES): CN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: PABZNWOXICIOPN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 460.63, ALogP 4.61, HBA 5, HBD 2, PSA 88.05, QED 0.68
Compound (SMILES): CCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: ZNXXPZKXDKVVIC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 474.65, ALogP 5, HBA 5, HBD 2, PSA 88.05, QED 0.62
Compound (SMILES): CC(=O)N1CCN(C(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: LCNJPGQTVUJHBZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488.64, ALogP 4.53, HBA 5, HBD 2, PSA 105.12, QED 0.64
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCN(CCO)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: AWROSJBGNHPYIE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.65, ALogP 3.97, HBA 6, HBD 3, PSA 108.28, QED 0.54
Compound (SMILES): COCCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: MWSYDGNFQSXUAU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 504.68, ALogP 4.63, HBA 6, HBD 2, PSA 97.28, QED 0.54
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(OCc4ccccc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: UWFHUJVMOKFPIG-SMCSSUOZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.51, ALogP 3.06, HBA 7, HBD 3, PSA 122.25, QED 0.5
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(Cc4ccccc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: OJEMVIMEIFDAFH-MSEDOFCGSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.51, ALogP 3.07, HBA 6, HBD 3, PSA 113.02, QED 0.55
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(CCc4ccccc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: SIOWZZKDNIRBGK-XVCREQKPSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 447.54, ALogP 3.26, HBA 6, HBD 3, PSA 113.02, QED 0.51
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: AIMWCYZEKOOAKG-JTQLQIEISA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.4, ALogP 2.49, HBA 4, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2nc(N)sc2C1
InChIKey: OPCHXZNGOYKFPJ-JQWIXIFHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.49, ALogP 2.1, HBA 6, HBD 2, PSA 97.55, QED 0.84
Compound (SMILES): Cl.Cl.Nc1nc2c(s1)C[C@@H](NC(=O)[C@@H]1CCCN1)CC2
InChIKey: QTKCIOLFYDHNAJ-VZIDAPDWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.37, ALogP 0.45, HBA 5, HBD 3, PSA 80.04, QED 0.73
Compound (SMILES): Cn1cccc1C(=O)N[C@H]1CCc2nc(N)sc2C1
InChIKey: JNFQGNNJCPRLFH-QMMMGPOBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.37, ALogP 1.35, HBA 5, HBD 2, PSA 72.94, QED 0.87
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1ccco1)CC2
InChIKey: BQXCSESDVDALSV-ZETCQYMHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.32, ALogP 1.61, HBA 5, HBD 2, PSA 81.15, QED 0.86
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NCc1ccc[nH]1)CC2
InChIKey: FSDSCIFVFZAKMK-QMMMGPOBSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.35, ALogP 1.7, HBA 4, HBD 3, PSA 66.73, QED 0.77
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1ccc[nH]1)CC2
InChIKey: IBNFUXFWCOVOHE-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.37, ALogP 1.59, HBA 4, HBD 3, PSA 83.8, QED 0.8
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1cc(Br)c[nH]1)CC2
InChIKey: MYQPPJPFDPDLOC-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.26, ALogP 2.35, HBA 4, HBD 3, PSA 83.8, QED 0.79
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: VALBVPDTALTKAF-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 434.16, ALogP 3.11, HBA 4, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: ZNAGOGJXYGJLEM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 326.43, ALogP 2.74, HBA 4, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCc2nc(N)sc2C1
InChIKey: QKXWPQGVSJQBDG-YUZLPWPTSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 380.51, ALogP 2.35, HBA 6, HBD 2, PSA 97.55, QED 0.84
Compound (SMILES): Cl.Cl.Nc1nc2c(s1)CC(CNC(=O)[C@@H]1CCCN1)CC2
InChIKey: VUAHISPVYZJISX-ZHLJYLQZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.4, ALogP 0.7, HBA 5, HBD 3, PSA 80.04, QED 0.76
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1ccc[nH]1)CC2
InChIKey: ZKLOSMHXLGELFE-ZETCQYMHSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.34, ALogP 1.34, HBA 4, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c[nH]1)CC2
InChIKey: FSDKHDIOBLPZEK-ZETCQYMHSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.23, ALogP 2.1, HBA 4, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: JLONQDUHUFTMRG-YFKPBYRVSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.13, ALogP 2.87, HBA 4, HBD 3, PSA 83.8, QED 0.7
Compound (SMILES): COc1cc2c3c(c1OC)/C1=C/C[C@H](O)C[C@@H](O)[C@H](O1)[C@@H]3N(C)CC2
InChIKey: OLOHLLRDMVSIEU-LOGUPIHKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by spectrophotometric analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 347.41, ALogP 1.49, HBA 6, HBD 2, PSA 71.39, QED 0.84
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CO)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: YGDBILPOXJTBJQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 392.5, ALogP 4.4, HBA 4, HBD 3, PSA 101.8, QED 0.7
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: LLLBIEUKEVAJMI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 461.61, ALogP 4.74, HBA 5, HBD 2, PSA 94.04, QED 0.65
Compound (SMILES): CC(=O)N1CCN(CC(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: DALZRKQIMZJIKH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 502.66, ALogP 4.57, HBA 5, HBD 2, PSA 105.12, QED 0.6
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CN3CCS(=O)(=O)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: SREKLVZBGOOWFZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.68, ALogP 4.14, HBA 6, HBD 2, PSA 118.95, QED 0.6
Compound (SMILES): COCCNCC(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: FOWKLHQOYBAAQY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 449.6, ALogP 4.64, HBA 5, HBD 3, PSA 102.83, QED 0.48
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CNCCS(C)(=O)=O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: YHNSOVKRVXWDLY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 uL of compound (in 4% DMSO) were mixed with 2 uL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 uL of 1540 uM peptide in assay buffer. The kinase reaction was initiated by adding 1 Î¼L of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 uM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 uL of 50 mM EDTA (ethylenediaminetetraacetic acid) before the start of the reaction.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.67, ALogP 4.04, HBA 6, HBD 3, PSA 127.74, QED 0.45
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CN3CCN(CCO)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: VZBIYJBIGRPSOL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 504.68, ALogP 4.01, HBA 6, HBD 3, PSA 108.28, QED 0.5
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)NCCN3CCOCC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: LPSHFMAZVFWNPX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.65, ALogP 4.28, HBA 6, HBD 3, PSA 106.07, QED 0.51
Compound (SMILES): CC(=O)NCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: LTFWKFKMJBATIG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 462.6, ALogP 4.09, HBA 5, HBD 4, PSA 122.7, QED 0.44
Compound (SMILES): CC1(C)CC=C(c2cc(CCN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: KVTCLWZZBAIUNQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.56, ALogP 4, HBA 5, HBD 2, PSA 94.04, QED 0.72
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)n1
InChIKey: OVRWOXAUBMLRHV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 364.41, ALogP 3.51, HBA 4, HBD 3, PSA 118.87, QED 0.72
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCC(N)=O)cc2C2=CCCCC2)n1
InChIKey: VMGGYSQUCLDMQG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 363.42, ALogP 2.91, HBA 4, HBD 3, PSA 124.66, QED 0.73
Compound (SMILES): CC1(C)CC=C(c2cc(CCC(N)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: UCMNQANAVJHVEC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 391.48, ALogP 3.55, HBA 4, HBD 3, PSA 124.66, QED 0.7
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCS(N)(=O)=O)cc2C2=CCCCC2)n1
InChIKey: WQLYJHDWSZURLE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 399.48, ALogP 2.32, HBA 5, HBD 3, PSA 141.73, QED 0.68
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(CN3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIKey: KSSUPGRPFLARDM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.48, ALogP 3.32, HBA 5, HBD 2, PSA 94.04, QED 0.82
Compound (SMILES): CC1(C)CC=C(c2cc(CN3CCN(CCO)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: ZRBHOXZJRFQVDF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.6, ALogP 3.24, HBA 6, HBD 3, PSA 108.28, QED 0.58
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIKey: OAHQBHZVIMWXNT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.54, ALogP 2.65, HBA 6, HBD 2, PSA 128.18, QED 0.69
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(Cc3nnn[nH]3)cc2C2=CCCCC2)n1
InChIKey: CQSWZTZGMHRGQZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 374.41, ALogP 2.59, HBA 6, HBD 3, PSA 136.03, QED 0.63
Compound (SMILES): Cc1cn(-c2ccc(CNS(=O)(=O)c3cc(F)ccc3F)cc2)c(C)n1
InChIKey: RBPRPTLMEWSCMU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human His-progesterone receptor B after 4 hrs by liquid scintillation counting
Measurement: IC50 > 9211 nM (pChEMBL 5.035999774932861)
Descriptors: MW 377.42, ALogP 3.25, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CCN(CC)CC(=O)N[C@@H]1CC[C@@H](C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](c2ccc(Br)cc2)C1
InChIKey: JMSGNVAFJFRXTL-NLDZOOGBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 612.56, ALogP 6.34, HBA 3, HBD 2, PSA 61.44, QED 0.28
Compound (SMILES): O=C([C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: IYAVTZWBGCXXFI-OCBJUFRSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 559.55, ALogP 5.86, HBA 3, HBD 0, PSA 32.78, QED 0.39
Compound (SMILES): CN(C(=O)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)C(c1ccccc1)c1ccccc1
InChIKey: MWKDCAHKUKXUGT-NLDZOOGBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 547.54, ALogP 6.28, HBA 3, HBD 0, PSA 32.78, QED 0.36
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)c1ccc(F)cc1
InChIKey: YVDZLBQGUSUPTC-YABBVRICSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 489.43, ALogP 5.05, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1
InChIKey: AMFLRSGHEOLETB-YABBVRICSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.88, ALogP 5.56, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: AXXCMOIEGOZRPQ-FCEKVYKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 602.4, ALogP 7.25, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): O=C(NC(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: WOSGPVNODROINW-FCEKVYKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 569.49, ALogP 6.22, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): O=C(NC(c1ccncc1)c1ccc(F)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: RTADBSPAHNCVJT-WRENHGGMSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 552.49, ALogP 5.47, HBA 4, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): O=C(NC(c1ccncc1)c1ccc(Cl)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: GHTSQNCNYKPRQH-WRENHGGMSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 568.94, ALogP 5.99, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): Cc1cc(C(NC(=O)[C@@H]2CC[C@@H](N3CCOCC3)C[C@H]2c2ccc(Br)cc2)c2ccc(Cl)cc2)ccn1
InChIKey: UGTLPOPMRFSDFF-HFVNIMEJSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 582.97, ALogP 6.3, HBA 4, HBD 1, PSA 54.46, QED 0.37
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccncc1Cl)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: IRIWJXZITBMJPY-WUPXWNJFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 603.39, ALogP 6.64, HBA 4, HBD 1, PSA 54.46, QED 0.34
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccnc(F)c1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: ABJSOROVZZKJGI-OCYUSGCXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 586.93, ALogP 6.13, HBA 4, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccc(F)cn1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: GZCPBKYTXSPNQJ-OCYUSGCXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 586.93, ALogP 6.13, HBA 4, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1cnccn1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: ZYRYGROQEGIXCQ-ZMZXHRNFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 569.93, ALogP 5.38, HBA 5, HBD 1, PSA 67.35, QED 0.43
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ncccn1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: IFBVQKSJPHIBDN-DYXQDRAXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 569.93, ALogP 5.38, HBA 5, HBD 1, PSA 67.35, QED 0.43
Compound (SMILES): Cc1ccccc1[C@H]1C[C@@H](NCc2ccc(Cl)cc2)CC[C@@H]1C(=O)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: IIXUBHOQXODODU-FZCBKRAZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 549.16, ALogP 7.52, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): Cc1ccccc1[C@H]1C[C@H](NCc2ccc(Cl)cc2)CC[C@@H]1C(=O)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: IIXUBHOQXODODU-PNIVXLCQSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 549.16, ALogP 7.52, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccccc1
InChIKey: UYLZHMAXLJBXOB-FCEKVYKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 454.61, ALogP 5.18, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: FHIVYCWZQDBZIS-FCEKVYKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 533.51, ALogP 5.94, HBA 3, HBD 1, PSA 41.57, QED 0.43