lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIKey: NHHQJBCNYHBUSI-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.46, ALogP 3.63, HBA 10, HBD 3, PSA 128.75, QED 0.47
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIKey: NHHQJBCNYHBUSI-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX42 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86XP3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.46, ALogP 3.63, HBA 10, HBD 3, PSA 128.75, QED 0.47
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCNC(C)=O
InChIKey: CUAJTPLNCFLSBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 427.51, ALogP 3.57, HBA 6, HBD 2, PSA 88.91, QED 0.56
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCN(C)C
InChIKey: KLCPOECSBIOLBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 2409 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.52, ALogP 3.99, HBA 6, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCCC(=O)N3CCOCC3)n2CCO)ccn1
InChIKey: PDTIPKPHNKIOQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.6, ALogP 3.04, HBA 8, HBD 2, PSA 109.58, QED 0.42
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCCCC(=O)N3CCOCC3)n2CCO)ccn1
InChIKey: SIDQPNTXMQLDDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 2001 nM (pChEMBL 5.699999809265137)
Descriptors: MW 527.62, ALogP 3.43, HBA 8, HBD 2, PSA 109.58, QED 0.31
Compound (SMILES): C=CCOCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: KTUAQYKJOXMWTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 426.52, ALogP 4.63, HBA 6, HBD 1, PSA 69.04, QED 0.31
Compound (SMILES): C#CCOCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: HGQIAQYAOSXVLI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 424.5, ALogP 4.08, HBA 6, HBD 1, PSA 69.04, QED 0.34
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCCC(=O)N3CCOCC3)n2CCCO)ccn1
InChIKey: LIBAEMASHSHFFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 9501 nM (pChEMBL 5.019999980926514)
Descriptors: MW 527.62, ALogP 3.43, HBA 8, HBD 2, PSA 109.58, QED 0.39
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIKey: MUTKNBYEVNZQBV-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10, leu9-kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 466.9, ALogP 5.35, HBA 6, HBD 2, PSA 104.11, QED 0.45
Compound (SMILES): CSCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: VGVONUHTGKHOIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 416.55, ALogP 4.79, HBA 6, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): COC(Cn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1)OC
InChIKey: YCBHXBCXNQRSJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 4099 nM (pChEMBL 5.389999866485596)
Descriptors: MW 430.51, ALogP 4.05, HBA 7, HBD 1, PSA 78.27, QED 0.43
Compound (SMILES): COCCn1c(SCCC(=O)N2CCOCC2)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: CTBIIUYVHOOXAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 527.62, ALogP 3.7, HBA 8, HBD 1, PSA 98.58, QED 0.4
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CC1COC(C)(C)O1
InChIKey: ORBYALKANPKDNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 3732 nM (pChEMBL 5.429999828338623)
Descriptors: MW 456.54, ALogP 4.58, HBA 7, HBD 1, PSA 78.27, QED 0.55
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCN1CCOCC1
InChIKey: GTBLERGQYACBFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 2029 nM (pChEMBL 5.690000057220459)
Descriptors: MW 455.56, ALogP 3.76, HBA 7, HBD 1, PSA 72.28, QED 0.55
Compound (SMILES): COCCCn1c(SCCC(=O)N2CCOCC2)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: JQTYRHCNWJEOTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 4.09, HBA 8, HBD 1, PSA 98.58, QED 0.29
Compound (SMILES): Cc1noc(-c2c(F)cccc2-c2ccc([C@@H](C)Nc3nccc(Cl)c3NC(=O)CC#N)cc2)n1
InChIKey: SCJWBYXWZGMQHS-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10, leu9-kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 490.93, ALogP 5.92, HBA 7, HBD 2, PSA 116.73, QED 0.33
Compound (SMILES): COc1cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc(OC)c1OC
InChIKey: FRPMTGJEKAAEEN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 17590 nM (pChEMBL 4.75)
Descriptors: MW 494.57, ALogP 4.55, HBA 8, HBD 0, PSA 88.88, QED 0.34
Compound (SMILES): CCOc1cccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIKey: DPIMRAGJKILGHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.54, ALogP 4.92, HBA 6, HBD 0, PSA 70.42, QED 0.38
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCN1CCOCC1
InChIKey: ATNONBYNCIJWFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 6279 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.59, ALogP 4.15, HBA 7, HBD 1, PSA 72.28, QED 0.5
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCN1CCCCC1
InChIKey: DDCVPVUVXRCDOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1343 nM (pChEMBL 5.869999885559082)
Descriptors: MW 453.59, ALogP 4.92, HBA 6, HBD 1, PSA 63.05, QED 0.51
Compound (SMILES): Cc1nc(-c2c(F)cccc2-c2ccc([C@@H](C)Nc3nccc(Cl)c3NC(=O)CC#N)cc2)no1
InChIKey: PRUNDPIMQGIUFO-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10, leu9-kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 490.93, ALogP 5.92, HBA 7, HBD 2, PSA 116.73, QED 0.33
Compound (SMILES): Nc1nc(NC[C@@H]2CC[C@@H]3CN(c4cc(F)cc(F)c4)CCN3C2)nc2nc(-c3ccco3)nn12
InChIKey: UHIOPNXEQKHQDI-WMLDXEAASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 481.51, ALogP 2.65, HBA 10, HBD 2, PSA 113.64, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(COc3ccc4c(c3)OCO4)cc2-c2ccccc2)cc1
InChIKey: BVHCPVREOGFUNX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 15810 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.5, ALogP 4.25, HBA 7, HBD 0, PSA 79.65, QED 0.44
Compound (SMILES): CCOC(=O)N1CCC(n2c(SC)nc(-c3ccc(F)cc3)c2-c2ccnc(NC(C)=O)c2)CC1
InChIKey: BFOWLSCQPNFMAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 5.22, HBA 7, HBD 1, PSA 89.35, QED 0.47
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(C)OCc1ccccc1)C(C)C
InChIKey: IHADTPBMTBSIET-VIUYAVOVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 777.92, ALogP 1.39, HBA 10, HBD 5, PSA 217.87, QED 0.11
Compound (SMILES): CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(F)c1
InChIKey: HZSQCVIQVSEACA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.34, ALogP 3.11, HBA 4, HBD 1, PSA 62.28, QED 0.93
Compound (SMILES): Nc1nc(NC[C@@H]2CC[C@@H]3CN(Cc4ccc(F)cc4F)CCN3C2)nc2nc(-c3ccco3)nn12
InChIKey: ZAHYPELYQYAPRU-MAUKXSAKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 495.54, ALogP 2.65, HBA 10, HBD 2, PSA 113.64, QED 0.42
Compound (SMILES): COc1cc(OC)cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIKey: ANDOOPVMUPEKIY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 25050 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.54, ALogP 4.54, HBA 7, HBD 0, PSA 79.65, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCc3ccc([S+](C)[O-])cc3)n2C)ccn1
InChIKey: VVTJRDWPMQAZKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 5849 nM (pChEMBL 5.230000019073486)
Descriptors: MW 494.62, ALogP 5.28, HBA 6, HBD 1, PSA 82.87, QED 0.28
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCc3ccc([S+](C)[O-])cc3)n2CCO)ccn1
InChIKey: DQOSJNXVPIGPDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 2236 nM (pChEMBL 5.650000095367432)
Descriptors: MW 524.64, ALogP 4.73, HBA 7, HBD 2, PSA 103.1, QED 0.24
Compound (SMILES): CN(C)C(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIKey: APCZORVVDYPETN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 371.47, ALogP 1.95, HBA 7, HBD 1, PSA 88.39, QED 0.88
Compound (SMILES): CNC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIKey: NIQLDGOLJPELPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.44, ALogP 1.61, HBA 7, HBD 2, PSA 97.18, QED 0.86
Compound (SMILES): CCCn1nc(-c2ccc(O)cc2O)c2ccc(O)cc21
InChIKey: RJVVTFTZYVECEF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 284.32, ALogP 3.23, HBA 5, HBD 3, PSA 78.51, QED 0.69
Compound (SMILES): CCCCn1nc(-c2ccc(O)cc2O)c2ccc(O)cc21
InChIKey: HGZSLWUFOGHPTM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 298.34, ALogP 3.62, HBA 5, HBD 3, PSA 78.51, QED 0.69
Compound (SMILES): Oc1ccc(-c2nn(C3CCCCC3)c3cc(O)ccc23)c(O)c1
InChIKey: QMJSDDUXUCNLMV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 324.38, ALogP 4.33, HBA 5, HBD 3, PSA 78.51, QED 0.66
Compound (SMILES): N#Cc1cnc(Nc2cc(CN3CCN(C(=O)CO)CC3)ccn2)s1
InChIKey: WUAWDHDGRGQQSS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 358.43, ALogP 0.79, HBA 8, HBD 2, PSA 105.38, QED 0.81
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(O)cc3O)c3ccc(O)cc32)cc1
InChIKey: FNMXQCQMYOCDSW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.36, ALogP 4.12, HBA 5, HBD 3, PSA 78.51, QED 0.52
Compound (SMILES): Oc1ccc(-c2nn(-c3cccc(F)c3)c3cc(O)ccc23)c(O)c1
InChIKey: OFIVJOJVGANQBF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 336.32, ALogP 3.95, HBA 5, HBD 3, PSA 78.51, QED 0.52
Compound (SMILES): CS(=O)(=O)C1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIKey: MAUCYALFIUOTRM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 377.5, ALogP 2.16, HBA 8, HBD 1, PSA 98.98, QED 0.85
Compound (SMILES): Oc1ccc(-c2nn(-c3cccc(Cl)c3)c3cc(O)ccc23)c(O)c1
InChIKey: CJPNXLZTRUTXTI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.78, ALogP 4.46, HBA 5, HBD 3, PSA 78.51, QED 0.5
Compound (SMILES): Oc1ccc(-c2nn(-c3cc(Cl)ccc3Cl)c3cc(O)ccc23)c(O)c1
InChIKey: IBLLLKQXGNGZHT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.22, ALogP 5.12, HBA 5, HBD 3, PSA 78.51, QED 0.45
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SGTCGCCQZOUMJJ-YMILTQATSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 354.31, ALogP -1.02, HBA 9, HBD 4, PSA 138.82, QED 0.51
Compound (SMILES): CNC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2C)CC1
InChIKey: WVBVFBWFVVPNPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.47, ALogP 1.92, HBA 7, HBD 2, PSA 97.18, QED 0.85
Compound (SMILES): Oc1ccc(-c2nn(-c3cc(F)ccc3F)c3cc(O)ccc23)c(O)c1
InChIKey: IRDQVQSLLZJRMS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 354.31, ALogP 4.09, HBA 5, HBD 3, PSA 78.51, QED 0.51
Compound (SMILES): O=C(Nc1ccc(COc2ccccc2)cc1)Nc1cccc(C(=O)O)c1
InChIKey: VTTXQJYYGCSRQS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 362.39, ALogP 4.61, HBA 3, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): Oc1ccc(-c2nn(Cc3ccccc3)c3c(Cl)cccc23)cc1
InChIKey: DPRKSCQCEZRMAF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 334.81, ALogP 5.11, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): Oc1ccc(-c2nn(Cc3ccccc3)c3c(C(F)(F)F)cccc23)cc1
InChIKey: DYDWLVOJCJFDBV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 368.36, ALogP 5.48, HBA 3, HBD 1, PSA 38.05, QED 0.52
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.Cl
InChIKey: BGMUIZGMOHGDPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]AF-DX384 from human recombinant muscarinic M2 receptor expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: VBMPKVGQNHLYJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 666.99, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.09
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: NNTCITHZIJTEGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 695.05, ALogP 8.43, HBA 6, HBD 0, PSA 65.56, QED 0.08
Compound (SMILES): CCN(CCCCCC(=O)N1CCC(C2CCN(C(=O)CCCCCN(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: JZPKQJQPBVGRCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 691.01, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.13
Compound (SMILES): CCN(CCCCCC(=O)N1CCC(CC2CCN(C(=O)CCCCCN(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: KHJKFCLBRSESSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 705.04, ALogP 8.04, HBA 6, HBD 0, PSA 65.56, QED 0.12
Compound (SMILES): CCN(CCCCCC(=O)N1CCC(CCC2CCN(C(=O)CCCCCN(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: GKRMYRFMYVGMMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 719.07, ALogP 8.43, HBA 6, HBD 0, PSA 65.56, QED 0.11
Compound (SMILES): CCN(CCCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCCCCN(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: YKPKDPUPDBYLBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 733.09, ALogP 8.82, HBA 6, HBD 0, PSA 65.56, QED 0.1
Compound (SMILES): CCN(CCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: IQFIVNLEJJKLBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 706.97, ALogP 9.41, HBA 6, HBD 2, PSA 83.14, QED 0.07
Compound (SMILES): CCN(CCCCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: MARKCGVJXJFZHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 721, ALogP 9.34, HBA 6, HBD 2, PSA 83.14, QED 0.07
Compound (SMILES): CCN(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: MNHNDSHKLIUDPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 735.03, ALogP 9.53, HBA 6, HBD 2, PSA 83.14, QED 0.07
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N1CCC(CCC2CCN(C(=O)CCCCC[N+](C)(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC.[I-].[I-]
InChIKey: CIYMTGNBOMNRQZ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 749.14, ALogP 8.72, HBA 4, HBD 0, PSA 59.08, QED 0.08
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccccc1
InChIKey: GQFWFPVBIHHTGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 351.41, ALogP 5.06, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): OCCn1nc(-c2ccc(O)cc2)c2cccc(C(F)(F)F)c21
InChIKey: OSSCGRZBJBJCLX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 322.29, ALogP 3.42, HBA 4, HBD 2, PSA 58.28, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: MBENQPPTPPATJL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 381.44, ALogP 5.07, HBA 4, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: ZFBASLSZDCISGS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 289.34, ALogP 3.77, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): OCCn1nc(-c2ccc(O)cc2)c2cccc(Cl)c21
InChIKey: HIFJTWWTIMWPIL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 288.73, ALogP 3.05, HBA 4, HBD 2, PSA 58.28, QED 0.78
Compound (SMILES): CCCCn1nc(-c2ccc(O)cc2)c2cccc(Cl)c21
InChIKey: NPAAZPFDWTWFDL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 300.79, ALogP 4.86, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): CCCn1nc(-c2ccc(O)cc2)c2cccc(C)c21
InChIKey: KGNRBLHSFFCQIN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 266.34, ALogP 4.13, HBA 3, HBD 1, PSA 38.05, QED 0.77
Compound (SMILES): CCC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: GFLZXPLJINFGKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 303.37, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: UBJLQDSZSYHXLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 317.39, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CCCCC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: AJUVVGPOXGXRAI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 331.42, ALogP 4.94, HBA 3, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CC(C)n1nc(-c2ccc(O)cc2)c2cccc(C(F)(F)F)c21
InChIKey: GOVUQMINVPOQRS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 320.31, ALogP 5.01, HBA 3, HBD 1, PSA 38.05, QED 0.72
Compound (SMILES): CCCn1nc(-c2ccc(O)cc2)c2cccc(Cl)c21
InChIKey: OEWGFWIYFTVVAZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 286.76, ALogP 4.47, HBA 3, HBD 1, PSA 38.05, QED 0.77
Compound (SMILES): Oc1ccc(-c2nn(C3CCCCC3)c3c(Cl)cccc23)cc1
InChIKey: JFMIDTYLHCPZPL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 326.83, ALogP 5.57, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: ONJOWWUQGQUDTK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 317.39, ALogP 4.41, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: LUPWFOJGRCESTC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 331.42, ALogP 4.8, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): Oc1ccc(-c2nn(C3CCCC3)c3c(Cl)cccc23)cc1
InChIKey: NDUBFDHNGRZGIL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 312.8, ALogP 5.18, HBA 3, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): Oc1ccc(-c2nn(C3CCCC3)c3c(F)cccc23)cc1
InChIKey: IYPUUNMLLKLEOH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 296.35, ALogP 4.66, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): C=CCn1nc(-c2ccc(O)cc2O)c2cccc(C(F)(F)F)c21
InChIKey: ZDUDMCQPFKPISO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 334.3, ALogP 4.32, HBA 4, HBD 2, PSA 58.28, QED 0.7
Compound (SMILES): O=C(O)CCCCOc1ccc2oc3ccccc3c(=O)c2c1
InChIKey: ZCUWRMCUAYZEHP-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKU0
Assay: Inhibition of recombinant human ACSL6 assessed as reduction in acetyl-coA prodution incubated for 60 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 312.32, ALogP 3.58, HBA 4, HBD 1, PSA 76.74, QED 0.56
Compound (SMILES): CCC(CC)C(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: ZMYSFVQFZFGCMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 345.45, ALogP 5.19, HBA 3, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): CCC(C)C(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: OWPSSUJQRJLQHE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 331.42, ALogP 4.8, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): C=CCn1nc(-c2ccc(O)cc2C)c2cccc(C(F)(F)F)c21
InChIKey: SWJSHDFDYLZVEN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 332.32, ALogP 4.92, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): Cc1cc(O)ccc1-c1nn(C(C)C)c2c(C(F)(F)F)cccc12
InChIKey: KHSAABIGSPXJBL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 334.34, ALogP 5.32, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCCCC[N+](C)(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC.[I-].[I-]
InChIKey: XMNUJBWKWUZYAE-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 763.16, ALogP 9.11, HBA 4, HBD 0, PSA 59.08, QED 0.08
Compound (SMILES): CC[N+](C)(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCC[N+](C)(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.[I-].[I-]
InChIKey: WYCCMMPZBMSCAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 765.1, ALogP 9.82, HBA 4, HBD 2, PSA 76.66, QED 0.05
Compound (SMILES): CCN(CCCCCCNc1ccc(-c2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIKey: OXYGPYKFZHTXST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 679.01, ALogP 10.36, HBA 6, HBD 2, PSA 49, QED 0.07
Compound (SMILES): CCN(CCCCCCNc1ccc(Cc2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIKey: CAAWONCYYQXLJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 693.03, ALogP 10.28, HBA 6, HBD 2, PSA 49, QED 0.06
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: KJCBHRQSYMTEIS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 331.42, ALogP 4.8, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CC(C)(C)CC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: HRLXAMBTUIRRBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 345.45, ALogP 5.19, HBA 3, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1CC1
InChIKey: UOAGLWXCVMDEEN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 7.58 nM (pChEMBL 8.119999885559082)
Descriptors: MW 315.38, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1CCC1
InChIKey: YWUOMRGHKANFJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 329.4, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1CCCC1
InChIKey: JIIIIMMXDNQSGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 343.43, ALogP 4.94, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1CCCCC1
InChIKey: IBKAQSVTVQTIDD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 357.46, ALogP 5.33, HBA 3, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): c1ccc(-c2cnc(Nc3cc(CN4CCCC4)ccn3)s2)cc1
InChIKey: JBIXJDQVQFSQHB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.46, ALogP 4.54, HBA 5, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CC(=O)N1CCN(Cc2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1
InChIKey: FQJJCPJSVFSADI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.52, ALogP 3.61, HBA 6, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1
InChIKey: YFVAGXCBQNGTOV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.57, ALogP 3.03, HBA 7, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): CC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIKey: XDYCIZMIODKDCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.43, ALogP 1.82, HBA 7, HBD 1, PSA 85.15, QED 0.91
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-FYTWVXJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: EGFR Kinase Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): Oc1ccc(-c2n[nH]c3cc(O)ccc23)c(O)c1
InChIKey: WLDZDEMGKFWJNR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 242.23, ALogP 2.35, HBA 4, HBD 4, PSA 89.37, QED 0.53
Compound (SMILES): N#Cc1cnc(Nc2cc(CN3CCNCC3)ccn2)s1
InChIKey: LJXLOEHKZRKIIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 300.39, ALogP 1.56, HBA 7, HBD 2, PSA 76.87, QED 0.89
Compound (SMILES): N#Cc1cnc(Nc2cc(CN3CCOCC3)ccn2)s1
InChIKey: WGUVPQBJXJTWIH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 301.38, ALogP 1.99, HBA 7, HBD 1, PSA 74.07, QED 0.93
Compound (SMILES): N#Cc1cnc(Nc2cc(CN3CCN(C(N)=O)CC3)ccn2)s1
InChIKey: USBODMLQZDZYEC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 343.42, ALogP 1.35, HBA 7, HBD 2, PSA 111.17, QED 0.87
Compound (SMILES): Cn1nc(-c2ccc(O)cc2O)c2ccc(O)cc21
InChIKey: MQBPSWJRXFMOOV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 256.26, ALogP 2.36, HBA 5, HBD 3, PSA 78.51, QED 0.62
Compound (SMILES): CCn1nc(-c2ccc(O)cc2O)c2ccc(O)cc21
InChIKey: FPECYZJXGMTZAF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 270.29, ALogP 2.84, HBA 5, HBD 3, PSA 78.51, QED 0.67
Compound (SMILES): Oc1ccc(-c2nn(CC(F)(F)F)c3cc(O)ccc23)c(O)c1
InChIKey: YUMVZGGRPJTXIJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NF-kappaB transcription
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 324.26, ALogP 3.38, HBA 5, HBD 3, PSA 78.51, QED 0.68
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: ZDCIIHIXQUEUCV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 289.34, ALogP 3.77, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCC(=O)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: AZXIPRTZIQWIHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 303.37, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: IGXLAZUQYPCBKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 317.39, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIKey: WAQIMKACBOJZPE-ZQPTVKGJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 753.98, ALogP 4.95, HBA 8, HBD 5, PSA 175.4, QED 0.13
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: FCGCXNCKEPAINT-OHTWKVNYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 788, ALogP 5.15, HBA 8, HBD 5, PSA 175.4, QED 0.1
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-ATIZSFMBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RARVWDBODUOHND-TWJOJJKGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 541.69, ALogP 4.28, HBA 6, HBD 3, PSA 117.2, QED 0.35
Compound (SMILES): CCCCC(=O)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: USYDGSXEKYPSDH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 331.42, ALogP 4.94, HBA 3, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)C1Cc2ccccc2N1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIKey: MIDNGXIGHQSQBS-SLTAFYQDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.43, ALogP 1.35, HBA 5, HBD 4, PSA 124.6, QED 0.42
Compound (SMILES): CC(C)C(=O)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: AGCKGTMTDBKSHH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 8.87 nM (pChEMBL 8.050000190734863)
Descriptors: MW 317.39, ALogP 4.41, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: NXDIUBGJWKDMMT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 331.42, ALogP 4.8, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(C2CCCCC2)Cc2ccccc2N1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIKey: YMOROWYLKHYOQE-VJLZTBLDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 507.58, ALogP 3.3, HBA 5, HBD 4, PSA 124.6, QED 0.34
Compound (SMILES): CC(C)CC(=O)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: RLCNDGHLHOXEDS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 331.42, ALogP 4.8, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CCC(CC)C(=O)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: YOARGGKKYZIYSU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 345.45, ALogP 5.19, HBA 3, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(CC2CCC2)Cc2ccccc2N1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIKey: BBTFCGJPBBRQHO-CSKUQDPHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 493.55, ALogP 2.91, HBA 5, HBD 4, PSA 124.6, QED 0.33
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C1CC1
InChIKey: HMOYOBUDEWMPCL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 315.38, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C1CCC1
InChIKey: FCILSIOUGDWQSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 329.4, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.76