lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccccn3)n2)c(O)c1
InChIKey: SUZVYWLDXDAKRD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 285.33, ALogP 3.36, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: OTICCPPCQRVHEG-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CCNCc3ccccc3)cc2)nc1
InChIKey: FCDWJNPFPYAKET-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: XPIWSPZHJZLUGI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC
InChIKey: NVINUNQBDNEMSY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.38, ALogP 3.43, HBA 6, HBD 2, PSA 96.28, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2ccccc2O)cc1C(F)(F)F
InChIKey: CSOANLOTNWGJSK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human MDA-kb2 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 263.22, ALogP 3.95, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RWNXMLKAIWDHLU-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 450.54, ALogP 1.67, HBA 9, HBD 1, PSA 108.15, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RWNXMLKAIWDHLU-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.54, ALogP 1.67, HBA 9, HBD 1, PSA 108.15, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: LTXREWYXXSTFRX-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to human recombinant DPP4 (39 to 766 residues) at 5 uM by isothermal titration calorimetry
Measurement: Kd = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 472.55, ALogP 1.15, HBA 10, HBD 1, PSA 116.86, QED 0.44
Compound (SMILES): CNCc1cc(C#CCCN2CCCCC2)ccc1Oc1ccc(SC)cc1
InChIKey: WTAQICPSTMPTOD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 394.58, ALogP 5.15, HBA 4, HBD 1, PSA 24.5, QED 0.52
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)cc1
InChIKey: DYUSEVKSEDICGM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 396.56, ALogP 3.99, HBA 5, HBD 1, PSA 33.73, QED 0.57
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: KUYNMYBNRQCGCC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 410.58, ALogP 4.3, HBA 5, HBD 1, PSA 33.73, QED 0.54
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(Cl)cc1
InChIKey: AGFIIERRTNLUMS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 384.91, ALogP 3.93, HBA 4, HBD 1, PSA 33.73, QED 0.77
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccccc1
InChIKey: OICXGVDCXUDGKS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 350.46, ALogP 3.27, HBA 4, HBD 1, PSA 33.73, QED 0.81
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: RVSCXYLNWULPGJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 418.46, ALogP 4.29, HBA 4, HBD 1, PSA 33.73, QED 0.71
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MFLUAACJGOHFDP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.9, ALogP 4.94, HBA 4, HBD 1, PSA 33.73, QED 0.63
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(F)c1
InChIKey: SYDKBCVMFJSWKD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 368.45, ALogP 3.41, HBA 4, HBD 1, PSA 33.73, QED 0.79
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(Cl)c1
InChIKey: VAICHSCZMSGKPN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 384.91, ALogP 3.93, HBA 4, HBD 1, PSA 33.73, QED 0.77
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(F)cc1Cl
InChIKey: DUKRHXPXPYNWKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 402.9, ALogP 4.06, HBA 4, HBD 1, PSA 33.73, QED 0.74
Compound (SMILES): CNCc1cc(C#CCCN2CCC(F)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: YKCOYIKIANOWTN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 412.57, ALogP 5.1, HBA 4, HBD 1, PSA 24.5, QED 0.51
Compound (SMILES): CNCc1cc(C#CCCN(C)C2CC2)ccc1Oc1ccc(SC)cc1
InChIKey: FWJKAQILVAFVQQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 380.56, ALogP 4.76, HBA 4, HBD 1, PSA 24.5, QED 0.53
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO
InChIKey: KJXOYJXMFGXDRR-QGZVFWFLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.54, ALogP 0.28, HBA 10, HBD 4, PSA 166.51, QED 0.29
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(Cl)c(Cl)c1)CN(C)C2
InChIKey: KVVJWXBYIMMQTR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.4, ALogP 5.08, HBA 4, HBD 0, PSA 28.6, QED 0.56
Compound (SMILES): C(#Cc1cccc(CN2CCOCC2)c1)CCN1CCCCC1
InChIKey: HDRIBIYPLKZUDQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation treated 10 min before histamine challenge
Measurement: Kd = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 312.46, ALogP 2.75, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)O)C(=O)CF
InChIKey: SIQQBFWEHZXLAO-XJDOXCRVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human caspase 7
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.48, ALogP 2.3, HBA 6, HBD 4, PSA 150.9, QED 0.36
Compound (SMILES): Cc1c[nH]c(=O)c(CCCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)n1
InChIKey: JBAQDPIFUIUCNE-KRWDZBQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 372.47, ALogP 1.41, HBA 5, HBD 4, PSA 121.1, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)cnc1C
InChIKey: WHUBOKOSZQHFMF-KRWDZBQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in guinea pig ileum
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 1.41, HBA 5, HBD 4, PSA 121.1, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(C)[nH]c1=O
InChIKey: TWSRDAXUNZOGLO-SFHVURJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in guinea pig ileum
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.5, ALogP 1.72, HBA 5, HBD 4, PSA 121.1, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)c(C)nc1C
InChIKey: DTNHVTPFYKNWRV-SFHVURJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in guinea pig ileum
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 1.72, HBA 5, HBD 4, PSA 121.1, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(C)[nH]c1=O
InChIKey: HWDRXUZQHRTTNY-KRWDZBQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 372.47, ALogP 1.33, HBA 5, HBD 4, PSA 121.1, QED 0.55
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCc1nc(C)c(C)[nH]c1=O
InChIKey: PIBSPZBPWRXUQW-INIZCTEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens
Measurement: Kd = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 358.44, ALogP 0.94, HBA 5, HBD 4, PSA 121.1, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1nc(C)c(C)[nH]c1=O
InChIKey: WDZPUCTUFBNLJB-HNNXBMFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens
Measurement: Kd = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 344.42, ALogP 0.9, HBA 5, HBD 4, PSA 121.1, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(Cc2ccccc2)[nH]c1=O
InChIKey: JEGWUGKGNRTWAQ-QFIPXVFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens
Measurement: Kd = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 448.57, ALogP 2.61, HBA 5, HBD 4, PSA 121.1, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(Cc2ccccc2)[nH]c1=O
InChIKey: PGAGKGJAPYCCML-QHCPKHFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens
Measurement: Kd = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 462.59, ALogP 3, HBA 5, HBD 4, PSA 121.1, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O
InChIKey: RMDHBUSXNKWAQY-QHCPKHFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in guinea pig ileum
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 462.59, ALogP 2.8, HBA 5, HBD 4, PSA 121.1, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O
InChIKey: WWIITMRTVKXCDD-DEOSSOPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens
Measurement: Kd = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 476.62, ALogP 3.19, HBA 5, HBD 4, PSA 121.1, QED 0.32
Compound (SMILES): Cc1cccc(C)c1Cc1[nH]c(=O)c(CCCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: PFRMPRUILAXAIG-VWLOTQADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in guinea pig ileum
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 490.65, ALogP 3.62, HBA 5, HBD 4, PSA 121.1, QED 0.32
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1OC(C)(C)C(=O)O
InChIKey: RLTVFWLIKGNVBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 487.47, ALogP 5.98, HBA 4, HBD 2, PSA 84.86, QED 0.41
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: LOJORHPOXAEPAJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 501.5, ALogP 6.29, HBA 4, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): CCc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: BVFYJVGNRKVVMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 515.53, ALogP 6.54, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Cl)c2)ccc1OC(C)(C)C(=O)O
InChIKey: VSZYTEINNZOPPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 521.92, ALogP 6.63, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: HSTVLXWZJQXEFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 505.46, ALogP 6.12, HBA 4, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Br)c2)ccc1OC(C)(C)C(=O)O
InChIKey: CTYVDIYMCVWPJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 566.37, ALogP 6.74, HBA 4, HBD 2, PSA 84.86, QED 0.32
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: SOKGUCREKPAHNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 555.47, ALogP 7, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Oc3ccccc3)c2)ccc1OC(C)(C)C(=O)O
InChIKey: KJSHBUOTUBSIJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 579.57, ALogP 7.77, HBA 5, HBD 2, PSA 94.09, QED 0.2
Compound (SMILES): COc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: ZLJFPKMNDWYDBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 517.5, ALogP 5.99, HBA 5, HBD 2, PSA 94.09, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)c(C)c1
InChIKey: FGPOTUPYQZSXAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 447.53, ALogP 5.58, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(Cl)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: QNZSBQPWPIGOBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 2205 nM (pChEMBL 5.659999847412109)
Descriptors: MW 467.95, ALogP 5.92, HBA 4, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(OC(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: PMPUQJLQCPEQEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 517.5, ALogP 6.17, HBA 5, HBD 2, PSA 94.09, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)c(C)c1
InChIKey: JXSFJFACNMJREK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 1504 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.53, ALogP 5.28, HBA 5, HBD 2, PSA 94.09, QED 0.45
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccccc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: LVTFMCYHAXZDHY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 2727 nM (pChEMBL 5.559999942779541)
Descriptors: MW 433.5, ALogP 5.27, HBA 4, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2F)cc1Oc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIKey: DAATXYRCHMUOOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2F)cc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: LJWSDVCKSQBSFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1ccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: SRVDNSQKPDOZJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cc(F)cc(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: DKIFKNHRBFRHBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 523.45, ALogP 6.26, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2ccc(F)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: HNESZXCOTZCFMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 523.45, ALogP 6.26, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1CCC(=O)O
InChIKey: SWUZQDVMRRMTCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 471.48, ALogP 6.06, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4c(Cl)cccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: NXOVPNGYQKFFLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: CVKRLGZUCIHMHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 2459 nM (pChEMBL 5.610000133514404)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4ccc(Cl)cc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: HCQZMPXPNBXDCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Br)ccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: IKOKYJMUUWLNCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 507.38, ALogP 5.98, HBA 3, HBD 3, PSA 91.42, QED 0.27
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cccc(Br)c4[nH]3)c2)ccc1CCC(=O)O
InChIKey: UWORFOWXVNUTEY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 2404 nM (pChEMBL 5.619999885559082)
Descriptors: MW 507.38, ALogP 5.98, HBA 3, HBD 3, PSA 91.42, QED 0.27
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)c(Cl)cc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: DCPNQRIWTPRDLD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 497.38, ALogP 6.52, HBA 3, HBD 3, PSA 91.42, QED 0.26
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: LCOLZKUTZKYABX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 476.96, ALogP 5.88, HBA 4, HBD 2, PSA 80.56, QED 0.33
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3[nH]c4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)O
InChIKey: RNGBTTOZWKPKDI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 476.96, ALogP 6.18, HBA 3, HBD 3, PSA 91.42, QED 0.28
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: SYVYIPUEDUCDLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 490.99, ALogP 6.19, HBA 4, HBD 2, PSA 80.56, QED 0.31
Compound (SMILES): CCc1cc(Oc2cc(F)cc([C@@H](C)NC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: OLSUHVQNYCQQTK-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 2824 nM (pChEMBL 5.550000190734863)
Descriptors: MW 537.03, ALogP 7.14, HBA 4, HBD 2, PSA 80.56, QED 0.24
Compound (SMILES): CCc1cc(Oc2cc(F)cc([C@@H](C)NC(=O)c3sc4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)O
InChIKey: WQCJKMGDGUHOFD-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 540.06, ALogP 7.87, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 362.39, ALogP -1.81, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(O)cc12
InChIKey: BWKBVEVEQOCSCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 354.45, ALogP 5.61, HBA 4, HBD 2, PSA 70.67, QED 0.34
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4ccccc4)cc3)C2=O)cc1
InChIKey: MAKLPSKEADWFJA-STZFKDTASA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40347
Assay: Inhibition of Saccharomyces cerevisiae low molecular weight Protein-tyrosine phosphatase Ltp1
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 431.47, ALogP 5.41, HBA 5, HBD 1, PSA 83.91, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1
InChIKey: BCWFPQLVRPXRGU-HMAPJEAMSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human low molecular weight Protein-tyrosine phosphatase IF2
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 445.5, ALogP 5.2, HBA 5, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc(OCc4ccccc4)c3)C2=O)cc1
InChIKey: FXYLPIOJECCPIZ-HMAPJEAMSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40347
Assay: Inhibition of Saccharomyces cerevisiae low molecular weight Protein-tyrosine phosphatase Ltp1
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 445.5, ALogP 5.2, HBA 5, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: ADNPLDHMAVUMIW-CUZNLEPHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [125I]Lys3-substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1347.66
Compound (SMILES): O=C(O)CCC(=O)c1ccc2c(c1)OCCO2
InChIKey: LMDXEMFSAHAGGP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.22, ALogP 1.51, HBA 4, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CCCCCC/C=C(\CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: QROXNPLBULDOSL-QGRTWZNFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.53, ALogP 2.73, HBA 4, HBD 5, PSA 123.32, QED 0.15
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/CCc1ccccc1)CC(=O)NO
InChIKey: RTWRPNRMLWESPM-VLBBBODESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 448.52, ALogP 2.4, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): CC(c1ccc2ccccc2c1)N(CCN)C(=O)Cc1c[nH]c2ccccc12
InChIKey: LATGPIQQXVEMKX-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 371.48, ALogP 4.41, HBA 2, HBD 2, PSA 62.12, QED 0.53
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCNCC2=O)CC1
InChIKey: KZZQDCIGVAXNMN-AZGAKELHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from MC5R receptor in HEK293 cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 614.54, ALogP 4.75, HBA 5, HBD 2, PSA 81.91, QED 0.45
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)N2CCCC2=O)CC1
InChIKey: GWQJQMUYAJRYAV-AZGAKELHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from MC5R receptor in HEK293 cells
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 565.08, ALogP 5.29, HBA 4, HBD 1, PSA 69.88, QED 0.47
Compound (SMILES): C/C=C/C=C(\CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: BBUFBPSZYHVWGA-RSKCKNFOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 384.44, ALogP 1.34, HBA 4, HBD 5, PSA 123.32, QED 0.2
Compound (SMILES): NCCN(C(=O)Cc1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: ZNTIGUOTNBDEAV-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 347.46, ALogP 3.06, HBA 2, HBD 2, PSA 62.12, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C=C/c1ccccc1)CC(=O)NO
InChIKey: FNYMWMSAYUTPPB-IJULCPIYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 446.51, ALogP 2.48, HBA 4, HBD 5, PSA 123.32, QED 0.15
Compound (SMILES): NCCN(C(=O)Cc1ccc2ccccc2c1)C1CCc2ccccc2C1
InChIKey: GBFLTEAYWYYHAE-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.49, ALogP 3.73, HBA 2, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): NCCN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC2(CCCCC2)CC1
InChIKey: YSKFVWASYZAQHI-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 395.59, ALogP 5.17, HBA 2, HBD 2, PSA 62.12, QED 0.68
Compound (SMILES): NCCN(C(=O)COc1ccc2ccccc2c1)C1CCC2(CCCCC2)CC1
InChIKey: XZBPEHLEYCPQBU-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 394.56, ALogP 4.9, HBA 3, HBD 1, PSA 55.56, QED 0.76
Compound (SMILES): NCCN(C(=O)[C@H](N)Cc1ccc(Cl)cc1)C1CCC2(CCCCC2)CC1
InChIKey: STZRVBRXMQXMKW-HXUWFJFHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 391.99, ALogP 3.89, HBA 3, HBD 2, PSA 72.35, QED 0.77
Compound (SMILES): NCCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: LQDJBNNKRUQRLA-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 399.54, ALogP 5.02, HBA 2, HBD 2, PSA 62.12, QED 0.41
Compound (SMILES): NCCCN(CCCc1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: MNUZBKQSCOXRRF-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 349.48, ALogP 3.52, HBA 2, HBD 2, PSA 62.12, QED 0.62
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c(Cl)c1
InChIKey: SQDDKKYHCKRAHR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to TRalpha1
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.23, ALogP 5.79, HBA 3, HBD 2, PSA 66.76, QED 0.58
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: ZZCOEWWKVXCNQQ-UXBLZVDNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 361.49, ALogP 3.99, HBA 2, HBD 2, PSA 62.12, QED 0.61
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: KEGYADXLNNGMEW-UXBLZVDNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 361.44, ALogP 3.24, HBA 3, HBD 2, PSA 79.19, QED 0.48
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)Cc1ccc2ccccc2c1
InChIKey: SSWQLAMCYLIZNN-UXBLZVDNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 358.49, ALogP 4.27, HBA 2, HBD 1, PSA 46.33, QED 0.65
Compound (SMILES): NCCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: JPIMYVSNIMULBP-PGMHBOJBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 409.96, ALogP 4.95, HBA 2, HBD 2, PSA 62.12, QED 0.5
Compound (SMILES): NCCCN(C/C(Cl)=C/c1ccccc1)C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: BSOAWEMWSFGNBX-LGMDPLHJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 395.89, ALogP 3.81, HBA 3, HBD 2, PSA 79.19, QED 0.45
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)c1c[nH]c2ccccc12
InChIKey: QVLIDYOBDQJVFW-SAPNQHFASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 347.46, ALogP 4.06, HBA 2, HBD 2, PSA 62.12, QED 0.68
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)Cc1c[nH]c2ccccc12
InChIKey: SWWHYIQXIIFCGV-NBVRZTHBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.49, ALogP 3.99, HBA 2, HBD 2, PSA 62.12, QED 0.64
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: YCZXQRUWNWMHNK-SAPNQHFASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 375.47, ALogP 3.63, HBA 3, HBD 2, PSA 79.19, QED 0.47
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)CCCc1cccs1
InChIKey: DCWQOJZKBZYRFV-FBMGVBCBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 356.54, ALogP 4.35, HBA 3, HBD 1, PSA 46.33, QED 0.69
Compound (SMILES): NCCCN(C(=O)Cc1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: UCCNNHFPGHICIT-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.49, ALogP 3.45, HBA 2, HBD 2, PSA 62.12, QED 0.71
Compound (SMILES): NCCCN(C(=O)/C=C/c1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: HYJZEWJCAKFIFB-ACCUITESSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 373.5, ALogP 3.92, HBA 2, HBD 2, PSA 62.12, QED 0.64
Compound (SMILES): NCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: IUWRNNUKAGANST-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.48, ALogP 3.87, HBA 2, HBD 2, PSA 62.12, QED 0.62
Compound (SMILES): NCCCCN(Cc1ccc2ccccc2c1)C(=O)c1c[nH]c2ccccc12
InChIKey: QIAAQAQLOYJRTQ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 371.48, ALogP 4.7, HBA 2, HBD 2, PSA 62.12, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(CCCCN)C13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ARYXHCOOGIRDOL-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 562.15, ALogP 6.38, HBA 5, HBD 1, PSA 77.56, QED 0.31
Compound (SMILES): NCCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: VJKUKLYBJRRMDZ-DHZHZOJOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 375.52, ALogP 4.38, HBA 2, HBD 2, PSA 62.12, QED 0.52
Compound (SMILES): NCCCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: DFLHMQJGWDDBDL-XLNRJJMWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 423.99, ALogP 5.34, HBA 2, HBD 2, PSA 62.12, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(CCCCN)C/C(C)=C/c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BXQPDOCYIGQSTK-FCDQGJHFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 558.12, ALogP 6.51, HBA 5, HBD 1, PSA 77.56, QED 0.21
Compound (SMILES): NCCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: OARLPCQODXNUGS-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.5, ALogP 4.26, HBA 2, HBD 2, PSA 62.12, QED 0.53
Compound (SMILES): NCCCCN(Cc1ccccc1)C(=O)CCCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12
InChIKey: RCUXGSSOHNIFNM-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 469.63, ALogP 5.55, HBA 3, HBD 3, PSA 82.35, QED 0.24
Compound (SMILES): NCCCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: LXBNLRZUYSTVJJ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 399.54, ALogP 5.02, HBA 2, HBD 2, PSA 62.12, QED 0.39
Compound (SMILES): NCCCCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: CGIXVWNBAIUFQT-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 413.57, ALogP 5.41, HBA 2, HBD 2, PSA 62.12, QED 0.34
Compound (SMILES): NCCCCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: PMPJGCVOUHYLHU-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 427.59, ALogP 5.8, HBA 2, HBD 2, PSA 62.12, QED 0.3
Compound (SMILES): NCCCCCN(CCCc1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: BFBYTEMHUBFYBD-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.53, ALogP 4.3, HBA 2, HBD 2, PSA 62.12, QED 0.49
Compound (SMILES): NCCCCCN(C(=O)CCCc1c[nH]c2ccccc12)C1C2CC3CC(C2)CC1C3
InChIKey: VYKIIUJWGNENOH-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 421.63, ALogP 5.27, HBA 2, HBD 2, PSA 62.12, QED 0.51
Compound (SMILES): NCCCCCN(CCc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: XBRBESJFXQCZSS-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.57, ALogP 5.06, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): CC(c1ccc(C(F)(F)F)cc1)N(CCCCCN)C(=O)Cc1c[nH]c2ccccc12
InChIKey: QSFONRPIBFZHKU-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 431.5, ALogP 5.45, HBA 2, HBD 2, PSA 62.12, QED 0.44
Compound (SMILES): NCCCCCN(C(=O)Cc1c[nH]c2ccccc12)C1CCCCCC1
InChIKey: OMIMGLYUGYGXAB-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 355.53, ALogP 4.39, HBA 2, HBD 2, PSA 62.12, QED 0.54
Compound (SMILES): NCCCCCN(Cc1ccc2c(c1)OCO2)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: KCBYGHZJZXZHQZ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 421.54, ALogP 4.38, HBA 4, HBD 2, PSA 80.58, QED 0.45
Compound (SMILES): NCCCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: XJNYXQJHWLBLTG-FMIVXFBMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.54, ALogP 4.77, HBA 2, HBD 2, PSA 62.12, QED 0.46