lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCc1c[nH]c2ccc(OCCN3CCN(CCOc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
InChIKey: AIESARVMTCGTRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 490.65, ALogP 2.73, HBA 6, HBD 4, PSA 108.56, QED 0.24
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AMLJFTMENZUCBN-ALYHAIMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1604.89
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-JAKOWJIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1640.97
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccc2)cc1
InChIKey: WIAKAMSWLJQWOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 335.45, ALogP 2.27, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HPIJZAVGIHKGTA-MAUKXSAKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 475.59, ALogP 0.23, HBA 8, HBD 2, PSA 133.32, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HZELUBQHAZKZKC-SWLSCSKDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.51, ALogP -0.94, HBA 8, HBD 2, PSA 133.32, QED 0.45
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCOCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MTGNBEKVSCTMSE-OXJNMPFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 447.51, ALogP 1.45, HBA 7, HBD 2, PSA 108.41, QED 0.51
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)Nc3ccc(NC(=O)COc4ccc5[nH]cc(CCN)c5c4)cc3)cc12
InChIKey: DGISRQRHSYAYQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 540.62, ALogP 3.69, HBA 6, HBD 6, PSA 160.28, QED 0.14
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccc(C#C/C=C/COc3ccc(C[C@H](OCC)C(=O)O)cc3)cc2)cc1)C(=O)O
InChIKey: PPRHTQAPLDSYQI-TXCJTKGJSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor delta (hPPARdelta)
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 622.71, ALogP 5.72, HBA 6, HBD 2, PSA 111.52, QED 0.2
Compound (SMILES): CCCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O
InChIKey: HKQQBEWUPLWAAA-WMLDXEAASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 484.53, ALogP 0.02, HBA 8, HBD 2, PSA 145.79, QED 0.2
Compound (SMILES): CC(C)Cc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: NIUYUCAJYPRIRB-ACJLOTCBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity towards Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 318.42, ALogP 2.27, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(CCCc2ccccc2)C1=O
InChIKey: ZQCUSWUJEJFREJ-SICUDWHYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 4 (hSSTR-4)
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 589.78, ALogP 4.97, HBA 5, HBD 3, PSA 120.76, QED 0.18
Compound (SMILES): CN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Oc4ccncc4)cc3)C2)C1=O
InChIKey: REJAGHRLIZEVSB-SUMWQHHRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 475.48, ALogP 0.4, HBA 8, HBD 2, PSA 149.45, QED 0.35
Compound (SMILES): CCCN1CCCC(c2cccc(C)c2C)C1
InChIKey: AORDKZRSVBDZJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Tested for binding affinity against Dopamine receptor D2 like from bovine striatum membranes by using [3H]YM-09151-2 radioligand
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(CCC)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: JRJPXBUCHQFJHU-MAUKXSAKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.56, ALogP 1.18, HBA 7, HBD 2, PSA 136.56, QED 0.22
Compound (SMILES): COc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: JRSHTLSUFIPCSG-BMIGLBTASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity towards Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 292.34, ALogP 1.08, HBA 4, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(C)(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: QGTWMCXPSZIGIN-XJKSGUPXSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.53, ALogP 0.83, HBA 7, HBD 3, PSA 145.35, QED 0.22
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: OQWMKRBWGAJEGE-PKOBYXMFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 425.55, ALogP 1.39, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): CN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)C2)C1=O
InChIKey: YIYXDKFJIKECAM-KBXCAEBGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 474.5, ALogP 1.01, HBA 7, HBD 2, PSA 136.56, QED 0.36
Compound (SMILES): CC(C)COc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: JAKYATQFPKVBNE-XJKSGUPXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 454.51, ALogP 0.25, HBA 7, HBD 2, PSA 136.56, QED 0.34
Compound (SMILES): CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: ZVMMVSSEAMUNGI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 >= 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 355.87, ALogP 5.23, HBA 4, HBD 3, PSA 57.18, QED 0.6
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(SC)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: NACPMNMCCDZXLH-AJAMINHISA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 486.57, ALogP 0.74, HBA 8, HBD 3, PSA 145.35, QED 0.2
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: UJUNISWMIDZDSX-SWLSCSKDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 456.48, ALogP -0.76, HBA 8, HBD 2, PSA 145.79, QED 0.22
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
InChIKey: SVELIFIDZRDCNX-HXMFWDKASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 622.83, ALogP 7.18, HBA 6, HBD 3, PSA 113.96, QED 0.09
Compound (SMILES): CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIKey: PQTNBOHYXFCJGW-GQONXMRXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 537.68, ALogP 5.62, HBA 6, HBD 3, PSA 105.09, QED 0.22
Compound (SMILES): CCCN1CCCC(c2cc(C)cc(C)c2)C1
InChIKey: AMPXVBOIQBSQML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Tested for binding affinity against Dopamine receptor D2 like from bovine striatum membranes by using [3H]YM-09151-2 radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1cncc(C)c1COc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: YBFNSQBHQFSVAT-ZHRRBRCNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha secretion in LPS-stimulated human whole blood assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 397.48, ALogP 2.66, HBA 5, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1=O
InChIKey: WTYPBULLPNGNTN-ASSNKEHSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity towards Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 504.43, ALogP 4.69, HBA 4, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): COc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)cc(OC)c1
InChIKey: FLJLPPYUZKFFLM-CMJOXMDJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity towards Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 428.49, ALogP 2.67, HBA 6, HBD 2, PSA 97.33, QED 0.5
Compound (SMILES): Cc1cc(C)cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c1
InChIKey: AHGKFZKBVGBMPT-HXOBKFHXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity towards Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 1634 nM (pChEMBL 5.789999961853027)
Descriptors: MW 396.49, ALogP 3.27, HBA 4, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1=O
InChIKey: GOWUYJZGNHYGEC-SZNDQCEHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity towards Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.43, ALogP 2.56, HBA 6, HBD 2, PSA 122.01, QED 0.41
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: VBPVZEMPZISXMF-WMLDXEAASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 413.5, ALogP 0.44, HBA 7, HBD 2, PSA 108.41, QED 0.49
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: KJBQTISDZZFFDE-LAUBAEHRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 445.54, ALogP 2.6, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-UROBEHEXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1527.81
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: QUBHUQVCFZIJRF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 308.38, ALogP 3.59, HBA 4, HBD 2, PSA 58.29, QED 0.78
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@@H](O)CC(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: FMYMFUHWQBEETO-IPELMVKDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 471.58, ALogP 1.03, HBA 7, HBD 4, PSA 145.27, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N(Cc3cccnc3)C(=O)C(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: BGDARAHTNRWTGV-FXAWDEMLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.56, ALogP 1.41, HBA 7, HBD 2, PSA 129.14, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1
InChIKey: IXKPEYHRIVQTCU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95279
Assay: Inhibition of human TASK2 expressed in CHO cells by Inside-out macro-patches based electrophysiology assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 500.55, ALogP 5.43, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): COc1cccc2c1CCC=C2CCCN1CCN(c2ccccc2)CC1
InChIKey: XOBUAHLUTFRWNA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: DBQMOWPZVCVWBP-CBWRAPNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1555.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-YAUXYEBKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1527.81
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)CSSC1(C)C
InChIKey: AVXIGOUSBQQJBP-YEUVXTHWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1555.86
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-JWYNWKQLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1640.97
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-QKIWMXRMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1640.97
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3)CC1)=CCC2
InChIKey: GFPSKAXAVWQUOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCCC2)CN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: IIDUBAKXXSWORH-OXJNMPFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 449.5, ALogP 2.35, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2ccccc12
InChIKey: ISZWRZGKEWQACU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: SESDSMKBCYCQSU-WMLDXEAASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 397.5, ALogP 1.21, HBA 6, HBD 2, PSA 99.18, QED 0.53
Compound (SMILES): CS(=O)(=O)N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1
InChIKey: DZVJLUYVLJYLGY-BLLLJJGKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 456.5, ALogP 0.06, HBA 8, HBD 3, PSA 155, QED 0.39
Compound (SMILES): CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: ZAFVVQFOQPAICY-SHYMYUJTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 553.72, ALogP 6.26, HBA 6, HBD 3, PSA 105.09, QED 0.19
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: ITNSNSYBFZWVPE-OXJNMPFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 431.51, ALogP 2.21, HBA 6, HBD 2, PSA 99.18, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N)C[C@@H]2C(=O)NO)cc1
InChIKey: UHNNTTJWQVSHSC-GZMMTYOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 315.35, ALogP -0.71, HBA 6, HBD 3, PSA 121.96, QED 0.5
Compound (SMILES): CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-NSHDSACASA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)C(C)CC2(C)C
InChIKey: UWSDSQVGPVPJRF-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of Retinoic acid receptor RAR beta
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.42, ALogP 4.94, HBA 3, HBD 1, PSA 63.33, QED 0.85
Compound (SMILES): Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)CCC2(C)C
InChIKey: SOHWQOITYAGDRG-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of Retinoic acid receptor RAR beta
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 4.7, HBA 3, HBD 1, PSA 63.33, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-BQLCFHTJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration required for intracellular cAMP accumulation by Melanocortin 4 receptor
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1570.8
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
InChIKey: SVELIFIDZRDCNX-WVPWFCJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 622.83, ALogP 7.18, HBA 6, HBD 3, PSA 113.96, QED 0.09
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Affinity for Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
InChIKey: RILFWDKQYPJIOQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.53, ALogP 3.37, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): NCCCC1(CCCN)CCc2cccc(O)c2C1
InChIKey: YMYPUTRJEDYPAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor human cloned receptors in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.4, ALogP 2.35, HBA 3, HBD 3, PSA 72.27, QED 0.74
Compound (SMILES): C=CCOc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: MJJPSHCMTYJCDM-PXAZEXFGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity towards Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 318.37, ALogP 1.64, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: NGILBKZKRQUURV-SWLSCSKDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 440.48, ALogP 0.01, HBA 7, HBD 2, PSA 136.56, QED 0.35
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: QXMQRADDQYZCBO-SMDDNHRTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.45, ALogP -0.38, HBA 7, HBD 2, PSA 136.56, QED 0.36
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccccc2)C1=O
InChIKey: GDUSADXUOJTTQS-YGRLFVJLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity towards Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 262.31, ALogP 1.07, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: TWPPWHMOPIWZMY-XJKSGUPXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 454.51, ALogP 0.4, HBA 7, HBD 2, PSA 136.56, QED 0.25
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: XGQXZQMZRZTGMF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity was measured against Coagulation factor X
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 418.43, ALogP 1.65, HBA 7, HBD 1, PSA 119.08, QED 0.68
Compound (SMILES): N[C@@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-ZQGRQUNCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Tested for binding affinity against Metabotropic glutamate receptor 2 in CHO cells using [3H]-7 as radioligand
Measurement: Ki = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIKey: HFHAVERNVFNSHL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.55, ALogP 3.18, HBA 4, HBD 0, PSA 86.28, QED 0.61
Compound (SMILES): C1COC(C2CN3CCC2CC3)C1
InChIKey: NNROOISLPANLCU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 181.28, ALogP 1.51, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): c1ccc2c(c1)CC(C1CN3CCC1CC3)O2
InChIKey: BFKVAWMWDMHLEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 229.32, ALogP 2.33, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: WNYCSKXAMBKIQP-HOPMXRPOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant expressed in COS7 cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 496.31, ALogP 0.87, HBA 9, HBD 4, PSA 131.34, QED 0.37
Compound (SMILES): COc1cccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: KTPQCLNOFMRFDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QFESFPVBIJPECI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.62, ALogP 4.85, HBA 4, HBD 0, PSA 43.86, QED 0.26
Compound (SMILES): S=C(NCc1ccccc1)Nc1nccs1
InChIKey: PDHMEDMWKUZUAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 249.36, ALogP 2.63, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCCC1
InChIKey: VLSJGDUOMYWSIU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.78, ALogP 3.92, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O
InChIKey: LTZUJPUCWXJTSU-VPVJOJIASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 350.41, ALogP 3.71, HBA 3, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\CCCC(=O)O)C[C@H]2C[C@H]1O
InChIKey: XZFRIPGNUQRGPI-WLPVIMDJSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcriptional activation of hPPAR delta
Measurement: EC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 350.5, ALogP 4.07, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccn3)CC2)c1
InChIKey: RMGWJLOIEDIFJI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151-2 displacement.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: LLGZHXKYLRDRCB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 500.04, ALogP 5.11, HBA 4, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): C/C(=C\c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-JLHYYAGUSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: In vitro binding affinity for Retinoic acid receptor RAR alpha
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: NHCDZDYMLCAHIV-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: In vitro binding affinity for Retinoic acid receptor RAR beta
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 299.37, ALogP 4.39, HBA 3, HBD 1, PSA 63.33, QED 0.89
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2ccccc12
InChIKey: ZZLQHXCRRMUGQJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: CCYRVZGWDNSBAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2 by [3H]spiroperidol displacement.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.56, ALogP 4.73, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AMLJFTMENZUCBN-ALYHAIMFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1604.89
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-JAKOWJIMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1640.97
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccc2)cc1
InChIKey: WIAKAMSWLJQWOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 335.45, ALogP 2.27, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HPIJZAVGIHKGTA-MAUKXSAKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 475.59, ALogP 0.23, HBA 8, HBD 2, PSA 133.32, QED 0.31
Compound (SMILES): CCCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O
InChIKey: HKQQBEWUPLWAAA-WMLDXEAASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.53, ALogP 0.02, HBA 8, HBD 2, PSA 145.79, QED 0.2
Compound (SMILES): CC(C)Cc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: NIUYUCAJYPRIRB-ACJLOTCBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.42, ALogP 2.27, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(CCCc2ccccc2)C1=O
InChIKey: ZQCUSWUJEJFREJ-SICUDWHYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 5 (hSSTR-5)
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 589.78, ALogP 4.97, HBA 5, HBD 3, PSA 120.76, QED 0.18
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(CCC)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: JRJPXBUCHQFJHU-MAUKXSAKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 482.56, ALogP 1.18, HBA 7, HBD 2, PSA 136.56, QED 0.22
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(C)(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: QGTWMCXPSZIGIN-XJKSGUPXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 468.53, ALogP 0.83, HBA 7, HBD 3, PSA 145.35, QED 0.22
Compound (SMILES): CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: ZVMMVSSEAMUNGI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 355.87, ALogP 5.23, HBA 4, HBD 3, PSA 57.18, QED 0.6
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(SC)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: NACPMNMCCDZXLH-AJAMINHISA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 486.57, ALogP 0.74, HBA 8, HBD 3, PSA 145.35, QED 0.2
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: UJUNISWMIDZDSX-SWLSCSKDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 456.48, ALogP -0.76, HBA 8, HBD 2, PSA 145.79, QED 0.22
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1=O
InChIKey: WTYPBULLPNGNTN-ASSNKEHSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.43, ALogP 4.69, HBA 4, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-UROBEHEXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 1527.81
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 3
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1
InChIKey: IXKPEYHRIVQTCU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T54
Assay: Inhibition of human TASK4 expressed in CHO cells by Inside-out macro-patches based electrophysiology assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 500.55, ALogP 5.43, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 446683.6 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: DBQMOWPZVCVWBP-CBWRAPNLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1555.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-YAUXYEBKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 1527.81
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)CSSC1(C)C
InChIKey: AVXIGOUSBQQJBP-YEUVXTHWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1555.86
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-JWYNWKQLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1640.97
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-QKIWMXRMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1640.97