lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
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: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
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: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
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: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 54.95 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: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
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: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
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: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
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: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 5623.41 nM (pChEMBL 5.25)
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: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
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: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
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 compound26-induced intracellular Ca2+ release measured for 60 secs by fluorescence assay
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 26330 nM (pChEMBL 4.579999923706055)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (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): 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), Mus musculus
UniProt: P06869
Assay: Inhibition of mouse uPA for 15 mins using pyro-Glu-Gly-Arg-p-nitroanilide as substrate
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin after 15 mins using H-D-Ile-Pro-Arg-p-nitroanilide as substrate
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin after 15 mins using H-D-Ile-Pro-Arg-p-nitroanilide as substrate
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin after 15 mins using H-D-Ile-Pro-Arg-p-nitroanilide as substrate
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1260.56
Compound (SMILES): COc1ccc(CCN(CCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: ZNLILBIPXCBHOV-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 = 1472 nM (pChEMBL 5.829999923706055)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor after 90 mins by scintillation counting method
Measurement: Ki = 853 nM (pChEMBL 6.070000171661377)
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 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 = 140 nM (pChEMBL 6.849999904632568)
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 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 = 200 nM (pChEMBL 6.699999809265137)
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 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 = 267 nM (pChEMBL 6.570000171661377)
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 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 = 919 nM (pChEMBL 6.039999961853027)
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 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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 537.65, ALogP 5.18, HBA 8, HBD 0, PSA 67.85, QED 0.26
Compound (SMILES): COc1ccc(CCN(CC/C=C\c2ccccc2)Cc2ccc3c(c2)OCO3)cc1OC
InChIKey: NDYLNXWFYKIBLT-POHAHGRESA-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 = 226 nM (pChEMBL 6.650000095367432)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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(Cl)c(Cl)c1)C2
InChIKey: DDWKZSOZZLKEKY-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in IKr current
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in IKr current
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of DAPK1 (unknown origin) by electrophoretic mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.46, ALogP 2.55, HBA 7, HBD 2, PSA 92.37, QED 0.64
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-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 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-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 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-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 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 = 3.162 nM (pChEMBL 8.5)
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 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1024.2
Compound (SMILES): COc1cccc(-c2ccc(CNC(=O)Nc3cccc(Cl)c3Cl)c3cnccc23)c1
InChIKey: MGYPXUREAAPVPW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by CPM assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.34, ALogP 6.54, HBA 3, HBD 2, PSA 63.25, QED 0.36
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), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse 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: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell proliferation incubated for 48 hrs by MTT assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
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 Bcr-Abl T315I mutant (unknown origin) autophosphorylation expressed in mouse BA/F3 cells for 3 hrs by Western blot analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5-HT1B 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5-HT1B 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): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: ZRXQTBRFBXPOJD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
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: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 1800 nM (pChEMBL 5.75)
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-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 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-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 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-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 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-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 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-SWHLWKPMSA-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](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: NTFBBTFFNHWGRY-QXDHOACBSA-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 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-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 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-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-WOXDTIJASA-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](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HMHYXLVEFVGOPM-YSLHKSLUSA-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 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-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 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-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 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-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 870.04, ALogP 0.76, 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](CC(=O)O)NC(=O)C(=O)O)C(N)=O
InChIKey: IPZVWENVGRLYFV-ZIUUJSQJSA-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 813.93, ALogP -0.8, 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](CC(=O)O)NC(=O)C(=O)O)C(N)=O
InChIKey: IPZVWENVGRLYFV-YTRKHUOHSA-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 813.93, ALogP -0.8, 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)C(=O)O)C(N)=O
InChIKey: GRMREWPIXQSXKU-IIZANFQQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Agonist activity at rat NK3 receptor expressed in CHO cells assessed as calcium influx relative to 100 nM senktide
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 827.96, ALogP -0.41, 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)C(=O)O)C(N)=O
InChIKey: GRMREWPIXQSXKU-RULDIGERSA-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 827.96, ALogP -0.41, 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](CC(=O)O)NC(N)=O)C(N)=O
InChIKey: TYNBXRQKWGGDOB-ZIUUJSQJSA-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 784.94, ALogP -0.33, HBA 9, HBD 8, PSA 272.22, QED 0.07
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)NO)C(N)=O
InChIKey: MFNKCBOJHDRHGZ-ZIUUJSQJSA-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 800.94, ALogP -0.31, HBA 10, HBD 9, PSA 278.46, 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(N)=O)C(N)=O
InChIKey: QYDSORXFXXYJLP-ZIUUJSQJSA-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 812.95, ALogP -1.4, HBA 10, HBD 8, PSA 289.29, QED 0.06
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIKey: ZXCABQMRPVVKSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by ADP-Glo Luminescent assay
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 584.6, ALogP 5.98, HBA 6, HBD 2, PSA 104.45, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Displacement of biotinylated ephrin-A1-Fc from EphA1 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-A1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DYQSTAGJKVMDAE-LWIYDJPKSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P29319
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA3 (Glu21 to His541 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 574.81, ALogP 7.03, HBA 3, HBD 4, PSA 102.42, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JGYYGEYIQBZUCC-ZOOAIUBFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Competitive inhibition of biotinylated ephrin-A1-Fc binding to EphA2 (unknown origin)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 576.82, ALogP 7.11, HBA 3, HBD 4, PSA 102.42, QED 0.26
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCCC(=O)NO)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: GXYDLULYSCIKKT-WZPKHOIMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(Ac)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 471.68, ALogP 6.24, HBA 4, HBD 4, PSA 89.79, QED 0.17
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCCC(=O)Nc4ccccc4N)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: ZBFIGLQDWMMMBL-LVQRKLQESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(Ac)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.8, ALogP 7.96, HBA 4, HBD 4, PSA 95.58, QED 0.16
Compound (SMILES): CCCCN(O)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: FNCKADBCRQFOPH-XEXYCPDTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(Ac)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.79, ALogP 7.75, HBA 4, HBD 3, PSA 81, QED 0.13
Compound (SMILES): CCCCN(O)C(=O)c1cccc(NC(=O)CCCCCS[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]32)c1
InChIKey: JVMAHNUVIQGWMZ-XWIKPOQUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(Ac)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 608.85, ALogP 7.15, HBA 6, HBD 4, PSA 110.1, QED 0.12
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccc[nH]1
InChIKey: YAKJTWICTNXZIR-VOTSOKGWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 231.68, ALogP 3.56, HBA 1, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): CCCCCCC1c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: JWQAIVZHKYHNTD-UHFFFAOYSA-N
Target: Protein translocase subunit SecA 1 (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: O06446
Assay: Inhibition of Staphylococcus aureus ATCC 35556 SecA1 liposome dependent proOmpA translocation incubated for 1.5 hrs measured by Western blot analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.38, ALogP 5.31, HBA 3, HBD 2, PSA 49.69, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C#Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: UFKWYYSODZYURD-BXXOXGIYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Displacement of Ac-[125I]-PACAP27 from recombinant human VPAC1 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 3247.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: PKTPZIVUKIRQDY-XDIGKSNJSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Displacement of Ac-[125I]-PACAP27 from recombinant human VPAC1 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 3265.77
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1
InChIKey: QUOQTGPAFKSIQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H292 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 3.47, HBA 8, HBD 1, PSA 80.99, QED 0.72
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)C[C@H]1F
InChIKey: WBAMFNDJQOEJFN-PBHICJAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H292 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 3.42, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(CO)n4C(C)C)n2)C[C@H]1F
InChIKey: BJQBLOLTVCVLLZ-CJNGLKHVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H292 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.47, ALogP 2.6, HBA 9, HBD 2, PSA 101.22, QED 0.63
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc2n1C(C)C
InChIKey: ZNCRTOWCSZYNSA-CJNGLKHVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/del (746 to 750 residues) mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 385.45, ALogP 2.76, HBA 8, HBD 2, PSA 91.99, QED 0.71
Compound (SMILES): CC(C)n1c(CO)nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc21
InChIKey: BPMVYYLSRDJWNL-DOMZBBRYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H292 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.45, ALogP 1.95, HBA 9, HBD 3, PSA 112.22, QED 0.59
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(CO)n4C(C)C)n2)CC1(F)F
InChIKey: PXBGUQFPFOVMDS-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H292 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 2.9, HBA 9, HBD 2, PSA 101.22, QED 0.61