lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12
InChIKey: OLUDUXWVPIEHDA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.36, ALogP 5.2, HBA 1, HBD 2, PSA 53.09, QED 0.55
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F
InChIKey: JUVLUOYDHJEJIQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH after 15 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 344.44, ALogP 4.45, HBA 3, HBD 0, PSA 51.21, QED 0.46
Compound (SMILES): CN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: XTNITBVIVBRMHV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 277.8, ALogP 2.74, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CN1CCC(N(C)Cc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIKey: BLKWYBIBFDPURB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 297.79, ALogP 2.77, HBA 4, HBD 0, PSA 49.62, QED 0.63
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(Cl)c1
InChIKey: QUZXTJYADOYRDB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 413.95, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1
InChIKey: ZRHGDWMRFCDZHY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 379.5, ALogP 3.51, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(OC)c1
InChIKey: DIKWOUATAGYMJW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.04266 nM (pChEMBL 10.369999885559082)
Descriptors: MW 409.53, ALogP 3.52, HBA 5, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): [O-][S+](c1ccccc1)c1ccc2nnnn2n1
InChIKey: JFSXSNSCPNFCDM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 245.27, ALogP 0.69, HBA 6, HBD 0, PSA 79.03, QED 0.62
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C4CCC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NTFMFANVPWIUGQ-UKILVPOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 474.56, ALogP 3.21, HBA 6, HBD 3, PSA 103.79, QED 0.36
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCCCO
InChIKey: CSKSXMSGBMJKQZ-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibition of pepsin by FRET based peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.58, ALogP 3.44, HBA 3, HBD 3, PSA 92.64, QED 0.35
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: SIICAQVADMFEDB-LADGPHEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.52, ALogP 2.29, HBA 6, HBD 3, PSA 103.79, QED 0.29
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4[nH]nc(N)c34)cc2)c1
InChIKey: BDPBZUHWAVABDM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): O=c1c(O)cccn1CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: CDYLCTGLLNQEQF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.38, ALogP 3.68, HBA 7, HBD 1, PSA 94.83, QED 0.63
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)Cc3cccn(O)c3=O)cc2)cc1
InChIKey: WKRVNRRBAKSSCD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 387.41, ALogP 2.86, HBA 7, HBD 1, PSA 94.83, QED 0.65
Compound (SMILES): CCCCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F
InChIKey: QTDVUUSBCIIYIV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH after 15 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 316.38, ALogP 3.67, HBA 3, HBD 0, PSA 51.21, QED 0.55
Compound (SMILES): CCCCCCCCCCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: HIQQJIUOQKSANW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH after 15 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 328.44, ALogP 4.79, HBA 2, HBD 0, PSA 40.13, QED 0.36
Compound (SMILES): CCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F
InChIKey: LGBYSBJDEXOENJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human recombinant carboxylesterase 1 after 5 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 288.33, ALogP 2.89, HBA 3, HBD 0, PSA 51.21, QED 0.61
Compound (SMILES): CCCCCCCCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: PWWCYKIIRMNUAY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH after 15 mins
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 300.39, ALogP 4.01, HBA 2, HBD 0, PSA 40.13, QED 0.43
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: CVFUNUQUAWLUGT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.01905 nM (pChEMBL 10.720000267028809)
Descriptors: MW 415.97, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1cccc(Cl)c1
InChIKey: RGPYWCVMPLKNBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.1047 nM (pChEMBL 9.979999542236328)
Descriptors: MW 415.97, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): C=C(C)CN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: JJARNQDLIPGYKD-UKILVPOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 474.56, ALogP 3.23, HBA 6, HBD 3, PSA 103.79, QED 0.26
Compound (SMILES): CCCCCCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: WVDSELHSQAACKS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human recombinant carboxylesterase 1 after 5 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 272.33, ALogP 3.23, HBA 2, HBD 0, PSA 40.13, QED 0.48
Compound (SMILES): CCC(CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-ZEQKJWHPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CCCCCCCCCCSCC(=O)C(F)(F)F
InChIKey: PGAJDYUDVRIKCP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH after 15 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 284.39, ALogP 4.99, HBA 2, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): CCCCCCCCCCCCSCC(=O)C(F)(F)F
InChIKey: NACMLRDTSWENRZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH after 15 mins
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 312.44, ALogP 5.77, HBA 2, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): CCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: MFTBLUCHUFLEGX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH after 15 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 216.22, ALogP 1.67, HBA 2, HBD 0, PSA 40.13, QED 0.66
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: DTGQAURGKWOQAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 450.41, ALogP 5.06, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: FSAUBGQRVAOUAE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.1122 nM (pChEMBL 9.949999809265137)
Descriptors: MW 427.61, ALogP 4.48, HBA 5, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2cc(Cl)ccc21
InChIKey: JVPPTVNJBXFSPQ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 316.77, ALogP 3.67, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2cc(F)ccc21
InChIKey: KNMYXLXOQAHLHK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 300.31, ALogP 3.16, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: XFAYJVUYCNWUEQ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 397.33, ALogP 3.96, HBA 5, HBD 1, PSA 102.2, QED 0.53
Compound (SMILES): C=CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: CNSXDPYRIAFYKG-LADGPHEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 460.53, ALogP 2.84, HBA 6, HBD 3, PSA 103.79, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(CC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: QFAVBCHJZGCQGB-UKILVPOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 476.58, ALogP 3.31, HBA 6, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cncc4[nH]nc(N)c34)cc2)c1
InChIKey: FOONBYIHFUMRSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 358.41, ALogP 4.16, HBA 4, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): CCC(CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-BVAGGSTKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-OZXSUGGESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR expressed in HEK293 cells co-expressing CMX-GAL4N and TK-MH100x4-LUC assessed as induction of transcriptional activity by beta-galactosidase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-JYFHCDHNSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ICVTXAUKIHJDGV-WFOQEEKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 448.51, ALogP 3.45, HBA 8, HBD 0, PSA 101.27, QED 0.37
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: YIRWGCANORBOOM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.61, ALogP 4.39, HBA 5, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
InChIKey: FOHZGCHKLPIBBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of purified human p38alpha
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 347.42, ALogP 4.16, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIKey: CIIKNCICYINXBJ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.64, ALogP 6.14, HBA 6, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1
InChIKey: DNNVPDHNAOWAES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.64, ALogP 6.14, HBA 6, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)o1
InChIKey: PMMLSQFPBFKLHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: Ki > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 394.43, ALogP 5.14, HBA 5, HBD 1, PSA 91.81, QED 0.52
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: BRKDRAMGEIRGGU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.57, ALogP 3.84, HBA 5, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1
InChIKey: PLVGDGRBPMVYPB-FDUHJNRSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to recombinant oxytocin receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 494.59, ALogP 2.04, HBA 6, HBD 1, PSA 104.98, QED 0.66
Compound (SMILES): CCC1NC(N)=Nc2ccc(Cl)c(Cl)c21
InChIKey: ZRMFHWUDQQZCJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293-EBNA cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 244.12, ALogP 2.99, HBA 3, HBD 2, PSA 50.41, QED 0.8
Compound (SMILES): CC1NC(N)=Nc2ccc(Cl)c(Cl)c21
InChIKey: DWIXBLOYUJIYNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293-EBNA cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 230.1, ALogP 2.6, HBA 3, HBD 2, PSA 50.41, QED 0.72
Compound (SMILES): CNC1=Nc2cccc(Cl)c2C(C)N1
InChIKey: OVCRQVHRSLIVTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293-EBNA cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 209.68, ALogP 2.21, HBA 3, HBD 2, PSA 36.42, QED 0.69
Compound (SMILES): C[C@H]1CCCN1CCc1ccc2ccccc2c1
InChIKey: PSTMOSWQMHZABO-AWEZNQCLSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Antagonist activity at histamine H2 receptor by [35S]GTP-gamma-S binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 239.36, ALogP 3.87, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1ccc(CCN2CCCC2)nc1
InChIKey: OXEFHEYEQUISKC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 176.26, ALogP 1.72, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: CYDMQBQPVICBEU-XRNKAMNCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: HZRDBNNJLUYHJA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 413.59, ALogP 4.09, HBA 5, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CCC1NC(N)=Nc2cccc(Cl)c21
InChIKey: MICIQKQOEFSTDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293-EBNA cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 209.68, ALogP 2.34, HBA 3, HBD 2, PSA 50.41, QED 0.75
Compound (SMILES): CC1NC(N)=Nc2cccc(Cl)c21
InChIKey: XFMPGBXLGWZMQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293-EBNA cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 195.65, ALogP 1.95, HBA 3, HBD 2, PSA 50.41, QED 0.67
Compound (SMILES): C[C@@H]1NC(NCC(F)F)=Nc2cccc(Cl)c21
InChIKey: JDPGHZDOBUGUDU-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 259.69, ALogP 2.85, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1cccc(Cl)c1
InChIKey: NWKCIVHGGAEYQL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.92, ALogP 3.77, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1N1CCN(C)CC1
InChIKey: KPNDZYJBDZIKBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): C[C@@H]1NC(N)=Nc2cccc(Cl)c21
InChIKey: XFMPGBXLGWZMQP-YFKPBYRVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human 5HT1D receptor
Measurement: Ki = 1097.9 nM (pChEMBL 5.960000038146973)
Descriptors: MW 195.65, ALogP 1.95, HBA 3, HBD 2, PSA 50.41, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: NTOOJLUHUFUGQI-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.46, ALogP 2.99, HBA 7, HBD 4, PSA 155.66, QED 0.27
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: PQCMELOIIPXKML-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 485.52, ALogP 4.78, HBA 7, HBD 4, PSA 138.59, QED 0.21
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1cccc(OC)c1
InChIKey: XQRFKDJVDZKQDO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 397.52, ALogP 3.37, HBA 5, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): CC1NC(NCC(F)F)=Nc2c(Cl)ccc(Cl)c21
InChIKey: XHZPPFKLWGSAMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc([N+](=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JVCPYPQAYGVFKK-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.41, ALogP 2.94, HBA 8, HBD 3, PSA 169.7, QED 0.19
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Cl)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: NTHJOVDURNHHQP-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity against human P2Y2 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 428.85, ALogP 3.69, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: KINIBOSGQKLOIT-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 428.85, ALogP 3.69, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XGZZHZMWIXFATA-UEZBDDGYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)(C)OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: CRCQUPUJAMIWQE-AZKXBNKQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC2CCCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QFGJOBZLFYQWNI-UBPYUYODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.55, ALogP 3.98, HBA 8, HBD 0, PSA 101.27, QED 0.48
Compound (SMILES): CCOc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: NDAUWXQUCGWZGL-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.46, ALogP 3.43, HBA 7, HBD 3, PSA 135.79, QED 0.32
Compound (SMILES): COc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: REACUBXXZFBLMO-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34
Compound (SMILES): COc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: UKZVMBMYDRZSBX-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at N-terminal HA epitope-tagged human P2Y2 receptor Y118A mutant expressed in human 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34
Compound (SMILES): NC1=Nc2cccc(Cl)c2CN1
InChIKey: UDUQYNVUNNDSEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): NC1=Nc2ccc(Cl)c(Cl)c2CN1
InChIKey: VBKOTIVQMCTTAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 216.07, ALogP 2.04, HBA 3, HBD 2, PSA 50.41, QED 0.7
Compound (SMILES): CC(C)Oc1cccc2c1N=C(NCC(F)F)NC2C
InChIKey: ADOGGHZNEGBRNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 283.32, ALogP 2.98, HBA 4, HBD 2, PSA 45.65, QED 0.89
Compound (SMILES): COc1c(Cl)ccc2c1C(C)NC(NCC(F)F)=N2
InChIKey: PZVDYPMNMHJRDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 289.71, ALogP 2.86, HBA 4, HBD 2, PSA 45.65, QED 0.9
Compound (SMILES): C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
InChIKey: BBLGCDSLCDDALX-LKGBESRRSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.57, ALogP 5.46, HBA 5, HBD 2, PSA 71.81, QED 0.39
Compound (SMILES): Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: SKVZAVBUTKYIAK-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1C.[Na+]
InChIKey: ZMXRETZYSNXXLP-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): CCOC(C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CJCCEOMVGVWFDI-VGQJWJISSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: KFVUSZPWUZBAPF-AGQYDFLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 434.49, ALogP 3.06, HBA 8, HBD 0, PSA 101.27, QED 0.51
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: RAEJZLUTUUNZSA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.92, ALogP 3.77, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COc1cccc2c1N=C(NCC(F)F)NC2C
InChIKey: NWEWYDOUXVOLQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 1658 nM (pChEMBL 5.78000020980835)
Descriptors: MW 255.27, ALogP 2.2, HBA 4, HBD 2, PSA 45.65, QED 0.87
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: WZXBWZLVHBHFDT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 401.94, ALogP 4.02, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: RHIIBCBXFYNAOU-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Cc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JUUHQEFCLDKFAL-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: LYHWJPDKQGCMKY-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3CN(C4CCOCC4)C[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: XJIWJTAALOWWFJ-RASJINCSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity to MC5R
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 638.3, ALogP 4.96, HBA 6, HBD 1, PSA 68.36, QED 0.4
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: XJIWJTAALOWWFJ-UKAHRKLESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as accumulation of cAMP production
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 638.3, ALogP 4.96, HBA 6, HBD 1, PSA 68.36, QED 0.4
Compound (SMILES): c1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: LWADKIHYDIYKDX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 235.29, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-YFKPBYRVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): C[C@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-RXMQYKEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CC1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CCC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ODHBRFGOHMIIEN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 448.39, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: SBAQYPMYNRQKBF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.37, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: LIKZXCROQGHXTI-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 394.41, ALogP 3.03, HBA 6, HBD 3, PSA 126.56, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCF)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DDPYLPBMPHWVGO-VOVNARLJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.45, ALogP 3.38, HBA 7, HBD 0, PSA 92.04, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCSC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: IEZYEEBKOXBUJC-AGQYDFLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.55, ALogP 3.77, HBA 8, HBD 0, PSA 92.04, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: UEIIMJAHRTUJMW-ZZIVESEQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 510.58, ALogP 4.63, HBA 8, HBD 0, PSA 101.27, QED 0.3
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: NZBRXUBKIJFZOJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 436.38, ALogP 4.67, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CC1NC(NCC(F)F)=Nc2cccc(Cl)c21
InChIKey: JDPGHZDOBUGUDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 259.69, ALogP 2.85, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)c1
InChIKey: BVGHDOMJGHGNCJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 < 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 413.48, ALogP 4.96, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCC[Si](C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GBROUOPQHPBRHI-DJGQEPPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.7
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCC(F)(F)F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RUKCGYZDLPIDHQ-AGQYDFLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 502.48, ALogP 3.99, HBA 8, HBD 0, PSA 101.27, QED 0.33
Compound (SMILES): COCCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: PIISJSXOJJEJHX-BYDLNXCSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 478.54, ALogP 3.07, HBA 9, HBD 0, PSA 110.5, QED 0.32
Compound (SMILES): CC1NC(N)=Nc2c(Cl)ccc(Cl)c21
InChIKey: NTQGRGIDSHBSJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293-EBNA cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 230.1, ALogP 2.6, HBA 3, HBD 2, PSA 50.41, QED 0.72
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCCF)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BESVDGAGHUYOPY-WFOQEEKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 466.5, ALogP 3.4, HBA 8, HBD 0, PSA 101.27, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOC(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FRUCKVROBALDJE-BYDLNXCSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOC(C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: CWFMTHRKTLKOGU-PEVIRZATSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.57, ALogP 4.23, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCCC1
InChIKey: HDLWINONZUFKQV-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: UIQMVEYFGZJHCZ-SSTWWWIQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of specific binding of [3H]DTG to sigma receptor in Guinea pig brain membranes
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.38, ALogP 1.75, HBA 4, HBD 2, PSA 52.93, QED 0.82
Compound (SMILES): C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-NZVBXONLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): COc1cc(Cl)c(C)c2c1N=C(N)NC2C
InChIKey: VZZRHPWRULQIJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293-EBNA cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 239.71, ALogP 2.27, HBA 4, HBD 2, PSA 59.64, QED 0.79
Compound (SMILES): COc1c(Cl)ccc2c1C(C)NC(N)=N2
InChIKey: JBVXDZODHTVXQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293-EBNA cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 225.68, ALogP 1.96, HBA 4, HBD 2, PSA 59.64, QED 0.77
Compound (SMILES): CNC1=Nc2c(OC(C)C)cccc2C(C)N1
InChIKey: PGMNDAZLZGOWHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293-EBNA cells
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 233.31, ALogP 2.34, HBA 4, HBD 2, PSA 45.65, QED 0.82
Compound (SMILES): CC(C)Oc1cccc2c1N=C(N)NC2C
InChIKey: CWVMKYZWIKCBIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293-EBNA cells
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 219.29, ALogP 2.08, HBA 4, HBD 2, PSA 59.64, QED 0.8
Compound (SMILES): CCCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WNDQODUGHMFWNT-BYDLNXCSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.34
Compound (SMILES): CCCCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: SWDPRRWCLDGMFD-VHPHCEBOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.57, ALogP 4.23, HBA 8, HBD 0, PSA 101.27, QED 0.31
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIKey: PKOLTBBFTJODIG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell-based IPKA assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 653.83, ALogP 6.52, HBA 7, HBD 2, PSA 99.15, QED 0.17
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: HBSKTTXZUZBHRU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 425.6, ALogP 4.15, HBA 5, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-c5nn[nH]n5)cc4nc3-c3ccccc3)cc2)CC1
InChIKey: BYLSJFOFBQNZSU-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 579.67, ALogP 5.62, HBA 8, HBD 2, PSA 121.27, QED 0.26