lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)c12
InChIKey: NMIWYJBIGBZKLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 445.41, ALogP 2.67, HBA 7, HBD 2, PSA 126.93, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: YLSJTYRJCPJANT-STQMWFEESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.53, ALogP 1.73, HBA 7, HBD 6, PSA 192.66, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: LDNZHVCNCBRULY-OBJOEFQTSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.53, ALogP 1.73, HBA 7, HBD 6, PSA 192.66, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1c[nH]c2ccccc12)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: WGEOKEOSKNNXJR-ROUUACIJSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.56, ALogP 2.12, HBA 6, HBD 7, PSA 199.22, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cncc(Br)c1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: IORMEDGSRKTVIP-PJODQICGSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.4, ALogP 1.8, HBA 7, HBD 6, PSA 196.32, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: UOFNGKUACCJHJL-UHORWHLBSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 590.68, ALogP 3.65, HBA 7, HBD 6, PSA 200.5, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: IXUHQJPJNUMHQP-XQAUZQBESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.58, ALogP 2.05, HBA 6, HBD 7, PSA 199.22, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc2ccccc2n1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: NFHSXVACOASBIC-DCPHZVHLSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 509.57, ALogP 2.19, HBA 7, HBD 6, PSA 196.32, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccccc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: SQROLYHEFVJVLY-QRTARXTBSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.52, ALogP 1.64, HBA 6, HBD 6, PSA 183.43, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccccc1Oc1ccccc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: MUPODANUVUXOHP-NYDSKATKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 550.62, ALogP 3.43, HBA 7, HBD 6, PSA 192.66, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(OC)cc1OC)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: VUPOPVAYZAPXSS-AXHNFQJDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 518.57, ALogP 1.66, HBA 8, HBD 6, PSA 201.89, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: QDGCGWPFKZOTNH-IRXDYDNUSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 490.54, ALogP 1.71, HBA 6, HBD 6, PSA 183.43, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCc2ccccc21)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: IGMASZBOANICEF-NMCQPPDNSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 512.61, ALogP 2.44, HBA 6, HBD 6, PSA 183.43, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: SYEFMYZIOKNUOV-XZOYJPPVSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 548.64, ALogP 3.16, HBA 6, HBD 6, PSA 183.43, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1(C(C)C)C=CCC=C1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: UYKOWVUHJQWAPV-LNLFQRSKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 502.62, ALogP 2.48, HBA 6, HBD 6, PSA 183.43, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(C)c1ccc2cc(OC)ccc2c1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: IBHXZAXPGNLUTB-HUVXLGDGSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 566.66, ALogP 3.29, HBA 7, HBD 6, PSA 192.66, QED 0.1
Compound (SMILES): NC(=O)NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: LPAZKPNBAOESOP-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3aR in human MDM cells assessed as inhibition of 3-Indole carboxylic acid-leucine-oxazole-arginine-OH-induced intracellular Ca2+ release measured for 60 secs by fluorescence assay
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.47, ALogP 1.85, HBA 4, HBD 4, PSA 130.75, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cc(O)c(O)c(O)c1
InChIKey: FDXVECHDYOYVRS-WSDLNYQXSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 40210 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.38, ALogP 3.15, HBA 6, HBD 4, PSA 111.38, QED 0.3
Compound (SMILES): CN1CCN(C(=O)CNC2CC2c2cccc(OCC[C@H](NC(=O)c3ccccc3)C(=O)NCc3ccccc3)c2)CC1
InChIKey: UYZLAIWZJQKILP-HRONLVMISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.73, ALogP 2.79, HBA 6, HBD 3, PSA 103.01, QED 0.29
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1[C@H]1CC[C@H](O)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: DGUFRRJUHIZTQE-AQYVVDRMSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.57, ALogP 4.66, HBA 7, HBD 2, PSA 113.53, QED 0.39
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1[C@H]1CC[C@@H](CO)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: QPKFIZDVDMZSPR-IQGASKDCSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.59, ALogP 4.91, HBA 7, HBD 2, PSA 113.53, QED 0.36
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1[C@H]1CC[C@@H](CO)CC1)c1cccc(C(F)(F)F)c1
InChIKey: UUTHPYJPFVUVPN-OKDJAKQTSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 514.59, ALogP 6.02, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: IEOZVBDPTHRYGK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.52, ALogP 5.17, HBA 6, HBD 1, PSA 93.3, QED 0.32
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: CLRGCYMGDBZQTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 478.52, ALogP 6.28, HBA 4, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccc(CCO)cc1)c1cccc(C(F)(F)F)c1
InChIKey: DQEKCEBMQCYICP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 522.57, ALogP 5.82, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: WRGPIGGAVZQKSB-ZSEJDYQNSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA for 15 mins using pyro-Glu-Gly-Arg-p-nitroanilide as substrate
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 1228.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DAZKRYLEGWSBDU-RSOQHMFVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin after 15 mins using Bz-Ile-Glu(g-OR)-Gly-Arg-p-nitroanilide as substrate
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 1221.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LECDADCSAFKFQE-LEXUIDAJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin after 15 mins using Bz-Ile-Glu(g-OR)-Gly-Arg-p-nitroanilide as substrate
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1278.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHKHDWZCCRSLRV-GAHVENFSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin after 15 mins using Bz-Ile-Glu(g-OR)-Gly-Arg-p-nitroanilide as substrate
Measurement: Ki = 73400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 1260.56
Compound (SMILES): COc1ccc(CCN(CCc2ccc3c(c2)OCO3)Cc2ccccc2)cc1OC
InChIKey: ZNUXFDOCRFUTSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 3531 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.52, ALogP 4.72, HBA 5, HBD 0, PSA 40.16, QED 0.48
Compound (SMILES): COc1ccc(CCN(CCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: ZNLILBIPXCBHOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor stably expressed in HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.55, ALogP 4.76, HBA 5, HBD 0, PSA 40.16, QED 0.44
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor expressed in HEKT cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): COc1ccccc1CCCN(CCc1ccc(OC)c(OC)c1)CCc1ccc2c(c1)OCO2
InChIKey: QHMQGMZNIPQZHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor stably expressed in HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 477.6, ALogP 5.16, HBA 6, HBD 0, PSA 49.39, QED 0.34
Compound (SMILES): COc1cccc(CCCN(CCc2ccc(OC)c(OC)c2)CCc2ccc3c(c2)OCO3)c1
InChIKey: AFSOLQMDOYDYJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor stably expressed in HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 477.6, ALogP 5.16, HBA 6, HBD 0, PSA 49.39, QED 0.34
Compound (SMILES): COc1ccc(CCCN(CCc2ccc(OC)c(OC)c2)CCc2ccc3c(c2)OCO3)cc1
InChIKey: UDHMYZKABNGRNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor stably expressed in HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 477.6, ALogP 5.16, HBA 6, HBD 0, PSA 49.39, QED 0.34
Compound (SMILES): COc1ccc(OC)c(CCCN(CCc2ccc(OC)c(OC)c2)CCc2ccc3c(c2)OCO3)c1
InChIKey: NNXMXZAHWDHMEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor stably expressed in HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 507.63, ALogP 5.17, HBA 7, HBD 0, PSA 58.62, QED 0.3
Compound (SMILES): COc1ccc(CCN(CCCc2cc(OC)c(OC)c(OC)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: ZJLOUQPMUBFJJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor stably expressed in HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 537.65, ALogP 5.18, HBA 8, HBD 0, PSA 67.85, QED 0.26
Compound (SMILES): COc1cccc(CCCN(CCc2ccc(OC)c(OC)c2)Cc2ccc3c(c2)OCO3)c1
InChIKey: KXLGJQORDAMVDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.57, ALogP 5.12, HBA 6, HBD 0, PSA 49.39, QED 0.37
Compound (SMILES): COc1ccc(CCN(CCCc2cc(OC)c(OC)c(OC)c2)Cc2ccc3c(c2)OCO3)cc1OC
InChIKey: WZHZPRTUZZDMJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 2234 nM (pChEMBL 5.650000095367432)
Descriptors: MW 523.63, ALogP 5.14, HBA 8, HBD 0, PSA 67.85, QED 0.29
Compound (SMILES): COc1ccc(CCN(CC/C=C\c2ccccc2)Cc2ccc3c(c2)OCO3)cc1OC
InChIKey: NDYLNXWFYKIBLT-POHAHGRESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor expressed in Flp-In HEK cells in the presence of agonist preincubated for 10 mins by FLIPR based calcium mobilization assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.56, ALogP 5.58, HBA 5, HBD 0, PSA 40.16, QED 0.39
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: VXOBXKQLNWYQPQ-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human primary hepatocytes assessed as inhibition of glucocorticoid-induced TAT activity
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 582.58, ALogP 5.33, HBA 6, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIKey: AJJYMQGHGPINNM-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 532.57, ALogP 4.45, HBA 6, HBD 0, PSA 85.16, QED 0.35
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIKey: AFLJTEIJRPLXFQ-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 582.58, ALogP 5.33, HBA 6, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1
InChIKey: FTUGEGSOHJCEGT-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 544.61, ALogP 4.32, HBA 7, HBD 0, PSA 94.39, QED 0.34
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)C2
InChIKey: DDWKZSOZZLKEKY-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.47, ALogP 5.62, HBA 6, HBD 0, PSA 85.16, QED 0.29
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: PPSPTBICLQCIEZ-DIOULYMOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.41, ALogP 2.03, HBA 7, HBD 1, PSA 90.45, QED 0.72
Compound (SMILES): CCS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: GEWSELRSYBADTB-RPVQJOFSSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 412.46, ALogP 1.53, HBA 7, HBD 1, PSA 90.45, QED 0.82
Compound (SMILES): CCCS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: LPPJJIWPPRJITB-DKSSEZFCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.49, ALogP 1.92, HBA 7, HBD 1, PSA 90.45, QED 0.79
Compound (SMILES): CC(C)S(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: UNHNKHXTYPIKDR-DKSSEZFCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.49, ALogP 1.92, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C4CC4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: SUKBIIOMRBFEMR-XVGQJIODSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 424.47, ALogP 1.67, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: MOXGYTJGIKCZID-XVGQJIODSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.47, ALogP 1.67, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: WWEJERVWWLOAPT-MFMILTCTSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.53, ALogP 2.45, HBA 7, HBD 1, PSA 90.45, QED 0.77
Compound (SMILES): Cn1cnc(S(=O)(=O)n2ncc3c2CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)c1
InChIKey: XDHIASBVSHJROH-CFLQYTFWSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 464.5, ALogP 1.3, HBA 9, HBD 1, PSA 108.27, QED 0.62
Compound (SMILES): Cn1cnc(S(=O)(=O)n2cc3c(n2)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)c1
InChIKey: KCJYWQHVMNKDHV-CFLQYTFWSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 464.5, ALogP 1.3, HBA 9, HBD 1, PSA 108.27, QED 0.62
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)c4ccccc4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: UGORTBWJNCRXTF-QGCDCVKKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.51, ALogP 2.57, HBA 7, HBD 1, PSA 90.45, QED 0.64
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)c4cccc(C(F)(F)F)c4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: HECNNSAYFGDCAE-QGCDCVKKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.5, ALogP 3.59, HBA 7, HBD 1, PSA 90.45, QED 0.52
Compound (SMILES): CCC(=O)Nc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: QALWBJBQCBFJMD-DJCROIMJSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 391.42, ALogP 2.21, HBA 5, HBD 3, PSA 96.27, QED 0.74
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)C4CC4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: WJAFKNCIAPNTJW-PZPSRYQVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.43, ALogP 2.21, HBA 5, HBD 3, PSA 96.27, QED 0.73
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)c4nccs4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: GFCFPPBBZUPLGE-XQAQDONZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 446.48, ALogP 2.57, HBA 7, HBD 3, PSA 109.16, QED 0.57
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)c4ccncc4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: BCAOJNODGOSWNT-HEFCMCLBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 440.45, ALogP 2.51, HBA 6, HBD 3, PSA 109.16, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: CJFIHMQQAXBOQU-FUEDEBDSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.45, ALogP 1.23, HBA 6, HBD 3, PSA 113.34, QED 0.69
Compound (SMILES): CCS(=O)(=O)Nc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: JBSSUNQRJYADJR-XQAQDONZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 427.48, ALogP 1.62, HBA 6, HBD 3, PSA 113.34, QED 0.67
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)CC(F)(F)F)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: NDTBETBUNMGIEA-FUEDEBDSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.45, ALogP 2.17, HBA 6, HBD 3, PSA 113.34, QED 0.56
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)C4CC4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: MTWMNXHWLLADAU-DPZKZMLUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 439.49, ALogP 1.77, HBA 6, HBD 3, PSA 113.34, QED 0.65
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)Cc4ccncc4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: OHDVTPZUIWTUEC-MFMILTCTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.54, ALogP 2.2, HBA 7, HBD 3, PSA 126.23, QED 0.48
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)c4c[nH]cn4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: OBFQSMGSTYZEFW-DJCROIMJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 465.49, ALogP 1.38, HBA 7, HBD 4, PSA 142.02, QED 0.45
Compound (SMILES): CS(=O)(=O)c1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: HROYAMOEBRTOCA-FUEDEBDSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 398.44, ALogP 1.26, HBA 6, HBD 2, PSA 101.31, QED 0.81
Compound (SMILES): CC(C)S(=O)(=O)c1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: RDGCBPAICNFQFK-PZPSRYQVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.49, ALogP 2.04, HBA 6, HBD 2, PSA 101.31, QED 0.78
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(S(=O)(=O)c4ccccc4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JLYGGWGXGVTQHE-XWRIVVANSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 460.51, ALogP 2.69, HBA 6, HBD 2, PSA 101.31, QED 0.62
Compound (SMILES): COc1ccc2c(c1C(C)N1CCNCC1)O/C(=C\c1n[nH]c3ncccc13)C2=O
InChIKey: YMZURUFTCLYPGO-PDGQHHTCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by electrophoretic mobility shift assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 405.46, ALogP 2.55, HBA 7, HBD 2, PSA 92.37, QED 0.64
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-XUKNZQTLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Competitive inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide as substrate
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccn2C(=O)OCc2ccccc2)cc1
InChIKey: KEFATGODLXULNW-GRTNUQQKSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 375.43, ALogP 3.74, HBA 5, HBD 2, PSA 86.35, QED 0.71
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccn(C(=O)OCc3ccccc3)c2)cc1
InChIKey: QNIHEXWXFCNYGW-CMXBXVFLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 375.43, ALogP 3.74, HBA 5, HBD 2, PSA 86.35, QED 0.71
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cc3ccccc3n2C(=O)OCc2ccccc2)cc1
InChIKey: PZAIAFSEYGMBCI-UMIAIAFLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.49, ALogP 4.89, HBA 5, HBD 2, PSA 86.35, QED 0.48
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cn(C(=O)OCc3ccccc3)c3ccccc23)cc1
InChIKey: UQYUEHCERFPLOL-ITOBZAKTSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 425.49, ALogP 4.89, HBA 5, HBD 2, PSA 86.35, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: OZLXCZHZEFEPLU-OUAWDKLOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 793.94, ALogP -0.61, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChIKey: GDKZATIJTWQJFZ-BVDLGWPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 807.97, ALogP -0.22, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: GMOZJRCKKHJQKO-QKUYTOGTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 857.98, ALogP -0.32, HBA 11, HBD 9, PSA 303.73, QED 0.06
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GGYWLZFXFKFWKL-YEGUTWPFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Partial agonist activity at mouse MC3 receptor expressed in HEK293 cells assessed as NDP-MSH induced response by cAMP alpha screen based schild analysis
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1074.26
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JDKLPDJLXHXHNV-XMWYYVGNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 2 hrs by cAMP alpha screen assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1024.2
Compound (SMILES): COc1cccc(-c2ccc(CNC(=O)C3CC34CCCCC4)c3cnccc23)c1
InChIKey: XJEGKCQCXDJWIP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Enzymatic Activity Assay: DGAT2 activity was determined by measuring the amount of enzymatic product triolein (1,2,3-Tri(cis-9-octadecenoyl)glycerol) using the membrane prep mentioned above.The assay was carried out in deep well 384 plates in a final volume of 40 μL at room temperature. The assay mixture contained the following: assay buffer (100 mM Tris.Cl, pH 7.0, 20 mM MgCl2, 5% ethanol), 25 μM of diolein, 10 μM of oleoyl-CoA and 10 ng/μL of DGAT2 membrane.
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 400.52, ALogP 5.5, HBA 3, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): COc1cccc(-c2ccc(CNC(=O)Nc3cccc(Cl)c3Cl)c3cnccc23)c1
InChIKey: MGYPXUREAAPVPW-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCL2
Assay: Inhibition of GPAT1 (unknown origin) by CPM assay using glycerol-3-phosphate and oleoyl-CoA as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.34, ALogP 6.54, HBA 3, HBD 2, PSA 63.25, QED 0.36
Compound (SMILES): COC(=O)c1cccc(-c2ccc(CNC(=O)Nc3cccc(Cl)c3Cl)c3cnccc23)c1
InChIKey: ABURUAFJRDJWAN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Enzymatic Activity Assay: DGAT2 activity was determined by measuring the amount of enzymatic product triolein (1,2,3-Tri(cis-9-octadecenoyl)glycerol) using the membrane prep mentioned above.The assay was carried out in deep well 384 plates in a final volume of 40 μL at room temperature. The assay mixture contained the following: assay buffer (100 mM Tris.Cl, pH 7.0, 20 mM MgCl2, 5% ethanol), 25 μM of diolein, 10 μM of oleoyl-CoA and 10 ng/μL of DGAT2 membrane.
Measurement: IC50 = 1964 nM (pChEMBL 5.710000038146973)
Descriptors: MW 480.35, ALogP 6.32, HBA 4, HBD 2, PSA 80.32, QED 0.33
Compound (SMILES): Cc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1
InChIKey: XKDFZZUFCHOVRN-GOTSBHOMSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 by CPM assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.6, ALogP 5.23, HBA 6, HBD 2, PSA 109.59, QED 0.42
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: NYUZAHPHSBKPPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in cell proliferation incubated for 96 hrs by MTT assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 464.45, ALogP 4.66, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: AUCLAHKYXYWIBN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl autophosphorylation (unknown origin) expressed in mouse BA/F3 cells for 3 hrs by Western blot analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.45, ALogP 4.66, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells assessed as seretonin-induced cAMP level by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells assessed as seretonin-induced cAMP level by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 260.15
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: ZRXQTBRFBXPOJD-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) assessed as dissociation constant
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 557.45, ALogP 9.13, HBA 3, HBD 1, PSA 47.02, QED 0.21
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: BCVQFRDWOARAGY-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) assessed as dissociation constant
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.41, ALogP 8.51, HBA 2, HBD 2, PSA 58.02, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HNIKUYRVLDOWPO-ZTTXAYQISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 881.02, ALogP 0.46, HBA 10, HBD 9, PSA 299.29, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: AROLDLHQISJYPT-HPMAGDRPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 857, ALogP -1.08, HBA 11, HBD 9, PSA 309.52, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: NTFBBTFFNHWGRY-FSJACQRISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 899.04, ALogP -0.91, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: NTFBBTFFNHWGRY-DULINDOHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 899.04, ALogP -0.91, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: XANHBXZJPOVYEB-CVUOCSEZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA from NK2 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 913.06, ALogP -0.52, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: XANHBXZJPOVYEB-SWHLWKPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 913.06, ALogP -0.52, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: NTFBBTFFNHWGRY-QXDHOACBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 899.04, ALogP -0.91, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: NTFBBTFFNHWGRY-YVHQNKTRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 899.04, ALogP -0.91, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: XANHBXZJPOVYEB-ZGSWEVDFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 913.06, ALogP -0.52, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: XANHBXZJPOVYEB-WOXDTIJASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 913.06, ALogP -0.52, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HMHYXLVEFVGOPM-YSLHKSLUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 841.98, ALogP -0.02, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: APDSVLDZPYXCHU-XDIGFQIYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 856.01, ALogP 0.37, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: APDSVLDZPYXCHU-RTMXLORFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 856.01, ALogP 0.37, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: WSWLJEZTJGKSNF-ZTTXAYQISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 870.04, ALogP 0.76, HBA 10, HBD 8, PSA 283.5, QED 0.06