lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: JGBFILKSOSOQIX-SJARJILFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 785.99, ALogP 6.44, HBA 7, HBD 4, PSA 144.47, QED 0.09
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: NUKQDDDIEUKMIF-WBCKFURZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 757.94, ALogP 5.66, HBA 7, HBD 4, PSA 144.47, QED 0.11
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: FOKCUERTAYBKPN-RWYGWLOXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 743.91, ALogP 5.27, HBA 7, HBD 4, PSA 144.47, QED 0.12
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](C2CCCCC2)[C@H]1S(=O)(=O)C(C)C
InChIKey: DCGABJCABSHRLP-KHMBHJAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 653.95, ALogP 4.41, HBA 8, HBD 4, PSA 145.69, QED 0.22
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)C(C)C
InChIKey: WNYWISGOSVOZAW-KHMBHJAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 647.9, ALogP 4, HBA 8, HBD 4, PSA 145.69, QED 0.23
Compound (SMILES): CO[C@@H](CC(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)c1ccccc1
InChIKey: PJOKPPQHGIDJQG-WVRPNUIFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 697.96, ALogP 5.38, HBA 8, HBD 3, PSA 134.69, QED 0.16
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: JBPBKOURPXLMAP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 508.62, ALogP 5.55, HBA 7, HBD 1, PSA 79.64, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NC(COC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: WFYGCZYSNOMCDF-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 429.38, ALogP 1.35, HBA 8, HBD 6, PSA 173.62, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: QUBPJJHCAOTXEB-KBXRYBNXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 400.38, ALogP 2.71, HBA 8, HBD 4, PSA 133.52, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: LTACDIIPISHXNX-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.36, ALogP 2.32, HBA 8, HBD 4, PSA 133.52, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-QFZCZCNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): CCC(N)Cc1ccc2c(c1)CCN2
InChIKey: WHXRWSJORCUAFO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of NE uptake at NE uptake site
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 190.29, ALogP 1.93, HBA 2, HBD 2, PSA 38.05, QED 0.76
Compound (SMILES): Cc1c(CC(C)N)ccc2c1CCN2
InChIKey: NVWCBJGYXNZMDM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of NE uptake at NE uptake site
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 190.29, ALogP 1.85, HBA 2, HBD 2, PSA 38.05, QED 0.75
Compound (SMILES): CCCCO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GFBNAICZWORTRP-MZKRTTBSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 439.51, ALogP 2.28, HBA 5, HBD 3, PSA 105.76, QED 0.37
Compound (SMILES): CC(C)(C)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: RHNULCWVJCENCM-JQVVWYNYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 439.51, ALogP 2.28, HBA 5, HBD 3, PSA 105.76, QED 0.55
Compound (SMILES): CC(N)Cc1ccc2c(c1)CCN2
InChIKey: YAVKNEHUAXPRSK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of NE uptake at NE uptake site
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 176.26, ALogP 1.54, HBA 2, HBD 2, PSA 38.05, QED 0.72
Compound (SMILES): C=C(C)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12
InChIKey: SRTXEUWYNWJPNW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 451.61, ALogP 7.57, HBA 3, HBD 1, PSA 32.7, QED 0.31
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](CC(=O)N2CCOCC2)[C@@H]1c1ccccc1
InChIKey: JQXCJBYPGPYAFB-OBAIRVADSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 668.9, ALogP 3.67, HBA 8, HBD 4, PSA 141.09, QED 0.23
Compound (SMILES): CCCN(CCC)C1CCc2cccc(OCCCCCCOc3cccc4c3CC(N(CCC)CCC)CC4)c2C1
InChIKey: HLPZOVNKHVYFCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1D receptor using [3H]-5-CT as radioligand
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 576.91, ALogP 8.66, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): CCN1CCc2cc(CC(C)N)c(C)cc21
InChIKey: LRZMNFBWNOBYAQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of NE uptake at NE uptake site
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 218.34, ALogP 2.27, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIKey: JICMCJAFBMCIIX-FBLLAGFSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 507.57, ALogP 1.94, HBA 6, HBD 3, PSA 130.67, QED 0.38
Compound (SMILES): CCN1CCc2c1ccc(CC(C)N)c2C
InChIKey: AAONCJIIKCSWIL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of NE uptake at NE uptake site
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 218.34, ALogP 2.27, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): Cc1cc2c(cc1CC(C)N)CCN2
InChIKey: KMDNCNZLZNDTAF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of NE uptake at NE uptake site
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 190.29, ALogP 1.85, HBA 2, HBD 2, PSA 38.05, QED 0.75
Compound (SMILES): C=COC(=O)c1cccc(OCC(O)CNC(C)C)c1
InChIKey: BCDXXUJVAGPTTR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 279.34, ALogP 1.72, HBA 5, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): COCOCCS(=O)(=O)[C@@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1c1ccccc1
InChIKey: RTSVASATXQMPJW-KBPCXSCVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 693.93, ALogP 3.21, HBA 10, HBD 4, PSA 164.15, QED 0.13
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: JWDCXDPQLHRBFQ-QXPUDEPPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 691.7, ALogP 5.59, HBA 5, HBD 3, PSA 136.12, QED 0.28
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@H](CC1CCCCC1)C(=O)O
InChIKey: FDMPIKHUGAJHCL-WUBHUQEYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 594.58, ALogP 5.59, HBA 4, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
InChIKey: FMMWHPNWAFZXNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: DRUGMATRIX: Acetylcholinesterase enzyme inhibition (substrate: acetylthiocholine)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.32, ALogP 5.74, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: RURHWSRXSNDSQJ-HKBQPEDESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 726.89, ALogP 3.11, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: ILXBHSJAXBREPQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 702.86, ALogP 5.91, HBA 7, HBD 3, PSA 124.6, QED 0.15
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1Sc1ccccc1)OCc1ccccc1
InChIKey: LKVLCOTZWXWKQV-FBLLAGFSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 475.57, ALogP 3.26, HBA 5, HBD 3, PSA 96.53, QED 0.41
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(SC)cc3)c2cc1OC
InChIKey: DRHDIJVDQNOQEI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.43, ALogP 4.59, HBA 6, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(O)cc3)c2cc1OC
InChIKey: SQCJJUZFWTVUID-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 321.34, ALogP 3.57, HBA 6, HBD 2, PSA 87.4, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CNC1=O)OCc1ccccc1
InChIKey: VQAJJNPCVYMTSC-DLBZAZTESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 367.4, ALogP 1.14, HBA 4, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): C[C@@H]1CN(O)C(=O)[C@@H]1N
InChIKey: SKYSFPFYQBZGDC-QWWZWVQMSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 130.15, ALogP -0.82, HBA 3, HBD 2, PSA 66.56, QED 0.42
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: NNPUTWBCLSJFPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase autophosphorylation
Measurement: IC50 = 975.7 nM (pChEMBL 6.010000228881836)
Descriptors: MW 394.23, ALogP 4.13, HBA 5, HBD 2, PSA 90.7, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-IABMMNSOSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Non-competitive mixed inhibition of Yersinia enterocolitica YopH assessed as inhibition constant for enzyme-substrate complex
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): COc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1
InChIKey: VHNVRERKKIDWCN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.36, ALogP 3.88, HBA 6, HBD 1, PSA 76.4, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: PXWVIUUGOMOJMR-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 385.37, ALogP 1.9, HBA 7, HBD 5, PSA 136.32, QED 0.21
Compound (SMILES): Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2
InChIKey: HGUFODBRKLSHSI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 321.97, ALogP 6.2, HBA 2, HBD 0, PSA 18.46, QED 0.49
Compound (SMILES): CN1CCN(c2cccc3ccc(OCCOc4ccc5cccc(N6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: DXVCDEJYEPFURE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1D receptor using [3H]-5-CT as radioligand
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 510.68, ALogP 4.95, HBA 6, HBD 0, PSA 31.42, QED 0.33
Compound (SMILES): COc1cc2c(Nc3ccc(OC4CCCCC4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: TVRSCCKYOHTFCB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 516.64, ALogP 5.67, HBA 8, HBD 1, PSA 88.87, QED 0.34
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: BJFKJWBIIASAMU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 526.66, ALogP 6.11, HBA 8, HBD 1, PSA 79.64, QED 0.25
Compound (SMILES): Cc1cc(O)cc2cc(-c3ccc(OCCN4CCCCC4)cc3)c3cc(C(C)O)ccc3c12
InChIKey: OGFVXFRTWSZFLM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 455.6, ALogP 6.59, HBA 4, HBD 2, PSA 52.93, QED 0.32
Compound (SMILES): CCOc1ccn(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)c(=O)n1
InChIKey: RHUMTFOXSFBSLS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Compound was tested for its ability to displace vasopressin from human Vasopressin V1a receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 585.62, ALogP 3.47, HBA 9, HBD 1, PSA 136.21, QED 0.33
Compound (SMILES): COc1cccn(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)c1=O
InChIKey: ZDFPQJNPOJGFMM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Compound was tested for its ability to displace vasopressin from human Vasopressin V1a receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 570.6, ALogP 3.68, HBA 8, HBD 1, PSA 123.32, QED 0.36
Compound (SMILES): COc1ccc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)cc1
InChIKey: NYBXHAPOTZQLPD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.52, ALogP 3.97, HBA 8, HBD 1, PSA 88.87, QED 0.49
Compound (SMILES): CCC(N)Cc1ccc2c(c1Cl)CCN2
InChIKey: QCTBZYPIYNXORH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of NE uptake at NE uptake site
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 224.74, ALogP 2.59, HBA 2, HBD 2, PSA 38.05, QED 0.83
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CC3
InChIKey: MLTLPVPFGWTQSN-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase of rat liver
Measurement: IC50 = 85800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 468.47, ALogP 0.99, HBA 9, HBD 5, PSA 197.9, QED 0.32
Compound (SMILES): COCOCCS(=O)(=O)[C@H]1[C@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@H]1c1ccccc1
InChIKey: RTSVASATXQMPJW-HXZLNTDVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 693.93, ALogP 3.21, HBA 10, HBD 4, PSA 164.15, QED 0.13
Compound (SMILES): C=CS(=O)(=O)[C@H]1[C@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@H]1c1ccccc1
InChIKey: KEWMJRASXLMQFQ-RKXBVFTFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 631.86, ALogP 3.73, HBA 8, HBD 4, PSA 145.69, QED 0.23
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1ccnc1)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)C(C)C
InChIKey: SUVOULMEGDPBJQ-KHMBHJAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 630.85, ALogP 3.2, HBA 8, HBD 4, PSA 150.62, QED 0.24
Compound (SMILES): CCCOC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: FVZDIWHXXGHACI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.43, ALogP 2.31, HBA 5, HBD 2, PSA 67.79, QED 0.61
Compound (SMILES): Cc1cc(N(C)C)ccc1CC(C)N
InChIKey: HFQMYSHATTXRTC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of NE uptake at NE uptake site
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 192.31, ALogP 1.95, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: DTKJGQRHUHIVHR-UEXGIBASSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 425.44, ALogP 1.03, HBA 6, HBD 3, PSA 122.83, QED 0.43
Compound (SMILES): CC(C)(N)Cc1ccc2c(c1)CCN2
InChIKey: PKPUYCARJYPIIE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of NE uptake at NE uptake site
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 190.29, ALogP 1.93, HBA 2, HBD 2, PSA 38.05, QED 0.75
Compound (SMILES): COC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1Cc1ccc(OC)cc1
InChIKey: LZXSTYYHVULMPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory effect on Prostaglandin G/H synthase 2 activity was evaluated in human whole blood as LPS-induced PGE-2 generation
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 373.43, ALogP 2.89, HBA 6, HBD 0, PSA 74.6, QED 0.64
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: JWDCXDPQLHRBFQ-MBMZGMDYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 691.7, ALogP 5.59, HBA 5, HBD 3, PSA 136.12, QED 0.28
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: JBQIMJBYDBPKHX-YPJJGMIRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 638.59, ALogP 6.02, HBA 4, HBD 3, PSA 115.81, QED 0.25
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@H](Cc1cccc2ccccc12)C(=O)O
InChIKey: ICAPMMDFNBEQIH-YPJJGMIRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 638.59, ALogP 6.02, HBA 4, HBD 3, PSA 115.81, QED 0.25
Compound (SMILES): COc1cc2c(Nc3ccc(CC4CCCCC4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: JULVJZMGBLJVSG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 514.67, ALogP 6.08, HBA 7, HBD 1, PSA 79.64, QED 0.33
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4ccncc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: YWMGQGRFIAHXCH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 509.61, ALogP 4.95, HBA 8, HBD 1, PSA 92.53, QED 0.3
Compound (SMILES): C[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CNCCCN=C(N)N)C(c1ccccc1)c1ccccc1
InChIKey: JKHFKJGWQYBAFO-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin 4 receptor (hMC4R) using [125I]- NDP-MSH as radioligand
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 557.7, ALogP 1.93, HBA 5, HBD 4, PSA 160.14, QED 0.13
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4ccco4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: LUEWNRLTDMQMAK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 498.58, ALogP 5.14, HBA 8, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC1=O)OCc1ccccc1
InChIKey: VQAJJNPCVYMTSC-IRXDYDNUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase(HLE)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.4, ALogP 1.14, HBA 4, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: DTIIDFAAHDQNEL-XFSWMMSRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 606.87, ALogP 4.35, HBA 6, HBD 4, PSA 132.8, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: VUPHLEZDJPQNQD-XFSWMMSRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 606.87, ALogP 4.49, HBA 6, HBD 4, PSA 132.8, QED 0.22
Compound (SMILES): CC(N)Cc1ccc2c(c1Cl)CCN2
InChIKey: UWEORUSMUYMWMZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of NE uptake at NE uptake site
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 210.71, ALogP 2.2, HBA 2, HBD 2, PSA 38.05, QED 0.79
Compound (SMILES): OCCNc1ccnc2cc(Cl)ccc12
InChIKey: RSYOSUMAMNFKSM-UHFFFAOYSA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 222.68, ALogP 2.29, HBA 3, HBD 2, PSA 45.15, QED 0.84
Compound (SMILES): CC(C)CC(NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIKey: WAXKAXQGLYWJIH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 554.52, ALogP 4.67, HBA 4, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): COc1ccc(C(=N)S)cc1
InChIKey: WKWVTPKUHJOVTI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 167.23, ALogP 1.95, HBA 2, HBD 2, PSA 33.08, QED 0.39
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O
InChIKey: MSVMHEJWZBLOTR-GAHBCJTISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 619.85, ALogP 3.22, HBA 8, HBD 4, PSA 145.69, QED 0.25
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O
InChIKey: RMUUAKSNUFVKKT-PMTCXZIRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 642.52, ALogP 2.11, HBA 14, HBD 2, PSA 232.4, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: DTIIDFAAHDQNEL-KHMBHJAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 606.87, ALogP 4.35, HBA 6, HBD 4, PSA 132.8, QED 0.23
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCOC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIKey: QETYVBBQYZJOIU-MKICQXMISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.5, ALogP 3.2, HBA 12, HBD 0, PSA 157.8, QED 0.17
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12
InChIKey: ZSKVGTPCRGIANV-ZXFLCMHBSA-N
Target: PER-2 beta-lactamase (SINGLE PROTEIN), Citrobacter freundii
UniProt: A2RP81
Assay: Inhibition of Citrobacter freundii PER2 beta lactamase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 299.35, ALogP -0.18, HBA 5, HBD 4, PSA 113.72, QED 0.22
Compound (SMILES): CC(NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIKey: OPPCWYQHSVFLDO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 512.43, ALogP 3.64, HBA 4, HBD 3, PSA 115.81, QED 0.49
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): NC1CCc2ccccc2C1
InChIKey: LCGFVWKNXLRFIF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Alpha-1 adrenergic receptor agonist activity in rabbit ear artery
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 147.22, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)C(C)C
InChIKey: WNYWISGOSVOZAW-XFSWMMSRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 647.9, ALogP 4, HBA 8, HBD 4, PSA 145.69, QED 0.23
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: JAKBYSTWCHUQOK-NDBXHCKUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration for inhibition of Opioid receptor mu 1 induced contractions in guinea pig ileum (GPI) smooth muscle assays
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 535.65, ALogP 0.8, HBA 6, HBD 3, PSA 150.27, QED 0.43
Compound (SMILES): NC(=O)CNCC(O)COc1cccc2ccccc12
InChIKey: BMNFPSSKIXXDNS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.32, ALogP 0.65, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): COc1cc2c(Nc3ccc(SC4CCCCC4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: NXNMTQRGGFOOML-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 532.71, ALogP 6.38, HBA 8, HBD 1, PSA 79.64, QED 0.3
Compound (SMILES): CCc1ccc2c(c1)C(c1ccc(OCCN3CCCCC3)cc1)Cc1cc(O)cc(C)c1-2
InChIKey: AVXFTHNOWJYYDE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 441.62, ALogP 6.48, HBA 3, HBD 1, PSA 32.7, QED 0.47
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cnc2o1
InChIKey: ROEAPZSMMPTWAR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was tested for displacement of 3[H] oxytocin from rat OT receptor (in vitro)
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 609.56, ALogP 4.09, HBA 8, HBD 1, PSA 126.98, QED 0.35
Compound (SMILES): O=C(O)CCCNC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: VLZZRQBPFRQMMA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 526.46, ALogP 4.04, HBA 4, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): C[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: GHGGDZTYWCJNIP-FLWVTIDTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 414.41, ALogP 3.1, HBA 8, HBD 4, PSA 133.52, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CCCC[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: ABRIKWKVYABQBU-IATRBJTHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 440.45, ALogP 3.63, HBA 8, HBD 4, PSA 133.52, QED 0.3
Compound (SMILES): CCOC(=O)CNCC(O)COc1cccc2ccccc12
InChIKey: SFQAVXOKFGMCEK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 303.36, ALogP 1.73, HBA 5, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): NCC(=O)O
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory concentration required to inhibit [3H]strychnine binding to N-methyl-D-aspartate glutamate receptor 1
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1
InChIKey: NUVTUVJMRGASLG-HGUZUDCWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 681.92, ALogP 4.65, HBA 8, HBD 4, PSA 145.69, QED 0.18
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCCCC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: OWBVDAUZBZRFGZ-UMSFTDKQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 768.97, ALogP 4.28, HBA 9, HBD 6, PSA 209.29, QED 0.05
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: DZXJXMVVPYPVPL-YTTGMZPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 740.92, ALogP 3.5, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): COC(=O)N[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: DZCMVIOVXITEOT-OXKLTXKKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Mus musculus
UniProt: P26883
Assay: Inhibition of FKBP12 in mouse T cells assessed as reduction in cell proliferation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 957.21, ALogP 5.89, HBA 14, HBD 4, PSA 224.53, QED 0.14
Compound (SMILES): C=CS(=O)(=O)[C@@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1c1ccccc1
InChIKey: KEWMJRASXLMQFQ-YCYHDMSUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 631.86, ALogP 3.73, HBA 8, HBD 4, PSA 145.69, QED 0.23
Compound (SMILES): C=COC(=O)c1ccc(OCC(O)CNC(C)C)cc1
InChIKey: RAAOQAPYVSGGDQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.34, ALogP 1.72, HBA 5, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Oc4ccccc4)c3)c2cc1OC
InChIKey: VVHLRJCWFVPVSW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.43, ALogP 5.66, HBA 6, HBD 1, PSA 76.4, QED 0.45
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O
InChIKey: RMUUAKSNUFVKKT-ZLSKSLEJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 642.52, ALogP 2.11, HBA 14, HBD 2, PSA 232.4, QED 0.18
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1ccnc1)NC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)C(C)C
InChIKey: SUVOULMEGDPBJQ-XFSWMMSRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 630.85, ALogP 3.2, HBA 8, HBD 4, PSA 150.62, QED 0.24
Compound (SMILES): CN[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UMQFFYQMTCKUJM-WTBLPMODSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 9.74 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1062.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: SGYDRBBPYPDBRO-LAZRLQHVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1032.26
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: RUIMBWGGEYKRPS-UBAHACBWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 538.5, ALogP -0.3, HBA 10, HBD 6, PSA 217.35, QED 0.16
Compound (SMILES): O=C(O)c1ccc(N2CCCC2=O)cc1
InChIKey: YDKWTEYRNMUJKC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 205.21, ALogP 1.51, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N(C)[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: RWYRUUWOABTOSN-JBJZNJHGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 14.84 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: YMDVFVDSTRVRPC-DDOYJDHJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 10.33 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1048.26
Compound (SMILES): COc1cccc(CC(C)N)c1OC
InChIKey: DHLWJXGSZDJWKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): O=C(O)CC(Cc1c[nH]c2ccccc12)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: JQOTYKQFFPNESQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 641.6, ALogP 5.74, HBA 4, HBD 4, PSA 131.6, QED 0.21
Compound (SMILES): CN(C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IYPQGGAZCDEUJO-CPRJBALCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 641.6, ALogP 5.69, HBA 4, HBD 3, PSA 122.81, QED 0.26
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCc1ccc2c(c1)OCO2)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIKey: NSQJTRGHLLXOCD-CONSDPRKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity against aspartic proteases
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 732.62, ALogP 4.95, HBA 8, HBD 2, PSA 134.71, QED 0.16
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)c1
InChIKey: KJDYOKAFDJUKGM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 574.5, ALogP 5.32, HBA 4, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)NC(Cc1ccccc1)C(=O)O
InChIKey: BIFUXSNCFINSQX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 588.53, ALogP 4.87, HBA 4, HBD 3, PSA 115.81, QED 0.37