lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: QPPHMYQNDNAZMQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested for inhibition of trypsin.
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 351.45, ALogP 2.76, HBA 3, HBD 4, PSA 94.24, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WUUQGHJQVDMUAT-YYGGXQSLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for GST- Src-SH2 domain in ELISA
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 843.84, ALogP 0.21, HBA 12, HBD 12, PSA 355.39, QED 0.05
Compound (SMILES): O=C1NC=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIKey: ZMXFHYHEZZYYHG-JOCHJYFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 455.51, ALogP 2.98, HBA 4, HBD 3, PSA 86.36, QED 0.56
Compound (SMILES): O=C(Nc1ccccn1)NC1CCN(Cc2ccccc2)CC1
InChIKey: HHAUXZNBXXZIOV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 310.4, ALogP 2.87, HBA 3, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: FBRUCPZAISLOOV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 309.41, ALogP 3.47, HBA 2, HBD 2, PSA 44.37, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): C#CCNC(C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: HYJOVEQOBWVFPG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human Matrix metalloprotease-1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.45, ALogP 1.74, HBA 6, HBD 3, PSA 104.73, QED 0.36
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(CCc2ccccc2)CC1
InChIKey: GIYXEZZPINFSPU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 361.49, ALogP 4.44, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: YIWFXZNIBQBFHR-LURJTMIESA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 212.21, ALogP -1.52, HBA 4, HBD 4, PSA 121.1, QED 0.47
Compound (SMILES): COCC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: KQUFPVZMSZOANN-AREMUKBSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 541.57, ALogP 3.62, HBA 5, HBD 3, PSA 106.49, QED 0.42
Compound (SMILES): N#Cc1cc(F)ccc1C1CCN(CCCNC(=O)C2=C(C(F)(F)F)NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: PSQXMJPYXNSOJY-HSZRJFAPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 565.52, ALogP 4.53, HBA 4, HBD 3, PSA 97.26, QED 0.34
Compound (SMILES): O=C(NC(=O)c1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: VVQSDIAXLRLSBM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 337.42, ALogP 2.79, HBA 3, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): N=C(N)c1ccc(N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIKey: PBKFFWDROFXKDQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested for inhibition of trypsin.
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 405.55, ALogP 3.66, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: IVFAJJALDLLBIV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested for inhibition of trypsin.
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.55, ALogP 3.66, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): COCC1=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: OFCHYNGUGWDBBL-XMMPIXPASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.56, ALogP 3, HBA 5, HBD 3, PSA 95.59, QED 0.46
Compound (SMILES): O=C1NC(C(F)(F)F)=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIKey: IMUVOXNSMVUHSB-OAQYLSRUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.51, ALogP 3.92, HBA 4, HBD 3, PSA 86.36, QED 0.38
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(CCCc2ccccc2)CC1
InChIKey: CRYGIUKJRPGSDW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 375.52, ALogP 4.83, HBA 4, HBD 1, PSA 41.29, QED 0.67
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(CC2CCCCC2)CC1
InChIKey: VFLJXRCSXJBPAE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.51, ALogP 4.78, HBA 4, HBD 1, PSA 41.29, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(Cc1ccc(O)c(O)c1)NOC(=O)CC1=CCC(=O)c2cc(O)ccc21)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: VEVIHYARUYCRSI-SXUAFANISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for GST- Src-SH2 domain in ELISA
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 913.89, ALogP 0.49, HBA 15, HBD 12, PSA 381.69, QED 0.05
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: KOEKJPAUBRTOCK-RUZDIDTESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 511.55, ALogP 3.99, HBA 4, HBD 3, PSA 97.26, QED 0.49
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LZDNBBYBDGBADK-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity on Angiotensin I converting enzyme (ACE) obtained from pig renal cortex and hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.36, ALogP 1.26, HBA 3, HBD 4, PSA 108.21, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: GQTHEKLQXOCSNG-WEURABCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for GST- Src-SH2 domain in ELISA
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 859.84, ALogP -0.09, HBA 13, HBD 13, PSA 375.62, QED 0.05
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(C)CC1
InChIKey: NTTKBDRKKNQJKU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 271.36, ALogP 2.83, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): Cc1c(-c2ccccn2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: HCOQJKDXIVIYQF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 348.45, ALogP 3.8, HBA 5, HBD 1, PSA 54.18, QED 0.78
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: HECLSELVNRJUPJ-BYVPQHOLSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1110.24
Compound (SMILES): COCC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: ZIIQDPQNOPXNGU-RUZDIDTESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 516.56, ALogP 3.74, HBA 4, HBD 3, PSA 82.7, QED 0.44
Compound (SMILES): O=C1NC(C(F)(F)F)=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIKey: JMHJPWHXTFNZBY-JOCHJYFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 540.51, ALogP 4.66, HBA 3, HBD 3, PSA 73.47, QED 0.35
Compound (SMILES): Cc1c(-c2cccs2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: OEJDOSDQLNSUBL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 353.49, ALogP 4.46, HBA 5, HBD 1, PSA 41.29, QED 0.75
Compound (SMILES): N#Cc1cc(F)ccc1C1CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: KFFBTOAYJRDMAT-XMMPIXPASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 497.52, ALogP 3.6, HBA 4, HBD 3, PSA 97.26, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: QFAYCLRYZRQACH-XMMPIXPASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 486.54, ALogP 4.12, HBA 3, HBD 3, PSA 73.47, QED 0.52
Compound (SMILES): O=C1NC=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIKey: PCFUZJJFXKXNPC-HSZRJFAPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 472.51, ALogP 3.73, HBA 3, HBD 3, PSA 73.47, QED 0.54
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2cccc(C#N)c2)CC1
InChIKey: JLSSZJJVQVSQHQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 372.47, ALogP 4.27, HBA 5, HBD 1, PSA 65.08, QED 0.74
Compound (SMILES): COc1cccc(CN2CCC(n3c(O)nc(-c4ccccc4)c3C)CC2)c1
InChIKey: SVAAEZGFWVDPDN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 377.49, ALogP 4.41, HBA 5, HBD 1, PSA 50.52, QED 0.72
Compound (SMILES): Cc1cccc(CN2CCC(n3c(O)nc(-c4ccccc4)c3C)CC2)c1
InChIKey: RUCVLTFMJJZXOA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 361.49, ALogP 4.71, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): COCC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: LPFHZQURBIZPDW-AREMUKBSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 523.58, ALogP 3.48, HBA 5, HBD 3, PSA 106.49, QED 0.44
Compound (SMILES): NCCCCc1c[nH]cn1
InChIKey: VJSUMPPMFYQOMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 139.2, ALogP 0.69, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
InChIKey: CIKWKGFPFXJVGW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase (Compound released from underivatized resin
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 253.3, ALogP 2.95, HBA 4, HBD 2, PSA 74.16, QED 0.54
Compound (SMILES): NCCCCCCCCCCc1c[nH]cn1
InChIKey: VAPDJJGAJMZUCA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of guinea pig by the displacement of [3H]mepyramine, bound to membranes of CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 223.36, ALogP 3.03, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: PDJMURIRAHUSPJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CN2CCCCC2)c2ccccc21
InChIKey: OUVHCTWMGVFCDT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for human Neuropeptide Y receptor type 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.91, ALogP 5.4, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): N#Cc1ccccc1C1CCN(CCCNC(=O)C2=C(C(F)(F)F)NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: XQOGKBPVGSEDTB-HSZRJFAPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 547.53, ALogP 4.39, HBA 4, HBD 3, PSA 97.26, QED 0.35
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: FNWIXECQKCBEDQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: GSMUFGQPDDQGFK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): Cc1cc2cc3cc(C)c(N)cc3nc2cc1N
InChIKey: HGHJYCKSBMCGRK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase (Compound released from underivatized resin
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 237.31, ALogP 3.17, HBA 3, HBD 2, PSA 64.93, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CC4=Cc5ccccc5C4)CC3)C1CO2
InChIKey: AQDOXXILINNVJB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 461.56, ALogP 3.07, HBA 7, HBD 0, PSA 55.76, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4cc5ccccc5s4)CC3)C1CO2
InChIKey: IHCKEJIXIYLTFT-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.6, ALogP 3.85, HBA 8, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): C#CCN1CCCC1(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: BHBGOKVZFAQJAD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human Matrix metalloprotease-1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.48, ALogP 2.23, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): CCNC(C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: IYMQHQXCXLDREF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human Matrix metalloprotease-1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.45, ALogP 2.13, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C1=NOC(CN3CCN(C/C=C/c4ccccc4)CC3)C1CO2
InChIKey: FJABWASNVHOPLU-VMPITWQZSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 419.53, ALogP 3.14, HBA 6, HBD 0, PSA 46.53, QED 0.72
Compound (SMILES): O=C(NC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)c1ccccc1)c1ccccc1
InChIKey: AWEAPFWTHDDCFJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.58, ALogP 4.08, HBA 6, HBD 3, PSA 121.8, QED 0.23
Compound (SMILES): CC(N)(CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO
InChIKey: HXBXLCOXHVGSLM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human Matrix metalloprotease-1
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 366.46, ALogP 1.83, HBA 6, HBD 3, PSA 109.49, QED 0.53
Compound (SMILES): C/C(=C\c1ncc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: WGOHVXKUHRUIRK-GXDHUFHOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity for retinoic acid receptor RXR alpha in transcriptional activation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.53, ALogP 6.06, HBA 3, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4ccccc4)CC3)C1CO2
InChIKey: VUTLJDGDPMZCOA-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.51, ALogP 2.63, HBA 7, HBD 0, PSA 55.76, QED 0.71
Compound (SMILES): Fc1ccc2c(c1)CC(CC1CN=CN1)C2
InChIKey: HBMJQYDGBNSZMC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 218.28, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): COc1ccc2c(c1)OCC1C2=NOC1CN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: WDCPMDKQCCZVEW-VMPITWQZSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 419.53, ALogP 3.14, HBA 6, HBD 0, PSA 46.53, QED 0.72
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2c(c1)OCO2)C(=O)NO
InChIKey: DSBXKNRWNDALKK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human Matrix metalloprotease-1
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 484.53, ALogP 3.04, HBA 8, HBD 3, PSA 123.19, QED 0.31
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2ccccc2c1)C(=O)NO
InChIKey: MHIFGXNSNUWQOT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.58, ALogP 4.46, HBA 6, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C/c4ccccc4)CC3)C1CO2
InChIKey: WZOMJNATDSYQHS-RMKNXTFCSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): NC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)c1ccccc1
InChIKey: HDTLIPGODNAYEM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human Matrix metalloprotease-1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.47, ALogP 2.61, HBA 6, HBD 3, PSA 118.72, QED 0.41
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(CC2ON=C3c4ccccc4OCC32)CC1
InChIKey: MUUSOYWTPTTZII-RMKNXTFCSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 389.5, ALogP 3.13, HBA 5, HBD 0, PSA 37.3, QED 0.79
Compound (SMILES): CC(=O)NC(C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: TWTZRHWHKRIAHT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 1.65, HBA 6, HBD 3, PSA 121.8, QED 0.49
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccccc1)C(=O)NO
InChIKey: UDYKJHQVNSKFHV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human Matrix metalloprotease-1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 440.52, ALogP 3.31, HBA 6, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CC(N)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: XIOQDQAMCAXVAV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 350.4, ALogP 1.48, HBA 6, HBD 3, PSA 118.72, QED 0.54
Compound (SMILES): CC(=O)NC(C)(CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO
InChIKey: JSZJOMOAWAHHBK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 2.01, HBA 6, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCCc1ccccc1)C(=O)NO
InChIKey: IXBLAZNLURBEMT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human Matrix metalloprotease-1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 454.55, ALogP 3.35, HBA 6, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of [3H]pyrilamine binding to Histamine H1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CN(C)C(C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: UPPWLWGJBCEKOO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 2.08, HBA 6, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: OIRDTQYFTABQOQ-UHTZMRCNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): CCCN1COC[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: ZFSOBPVEIKTNQS-CHWSQXEVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NC(=O)CN1CCCC1)C(=O)NO
InChIKey: WGRMVARLTSCXRH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.54, ALogP 1.73, HBA 7, HBD 3, PSA 125.04, QED 0.38
Compound (SMILES): O=C1c2cccc(O)c2CCC1Cc1ccncc1
InChIKey: DAOQXQRTKZYREH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of rat ovarian aromatase cytochrome P450 19A1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.3, ALogP 2.78, HBA 3, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): Cc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccccc1)CC3
InChIKey: JYTBEUORVGHEBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat brain 5-hydroxytryptamine 1A receptor
Measurement: Ki > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 305.38, ALogP 3.66, HBA 3, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)cc1
InChIKey: JIQRYIXFQANSEL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.81, ALogP 6.2, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccn4nccc34)CC2)cc1
InChIKey: LAQPIGHSUVYYGI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against dopamine receptor D3 using radioligand [3H]spiperone
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CO[C@@](C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)(c1ccccc1)C(F)(F)F
InChIKey: UYLHHOUQHGFIQB-DIPNUNPCSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 684.74, ALogP 7.21, HBA 5, HBD 1, PSA 92.78, QED 0.19
Compound (SMILES): CC(C)(C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)c1ccccc1
InChIKey: ACRISRQBBKJCTH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 614.77, ALogP 7.08, HBA 4, HBD 1, PSA 83.55, QED 0.21
Compound (SMILES): CC(C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)c1ccccc1
InChIKey: AWTBWGONODQBEZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 600.74, ALogP 6.91, HBA 4, HBD 1, PSA 83.55, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: CZXLQHSWGIUXTK-RBCXJWPFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 599.58, ALogP 2.38, HBA 6, HBD 4, PSA 150.9, QED 0.17
Compound (SMILES): OCc1cnn2cccc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: BLLNREQHFDCHGW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against dopamine receptor D3 using radioligand [3H]spiperone
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 356.86, ALogP 2.8, HBA 5, HBD 1, PSA 44.01, QED 0.78
Compound (SMILES): CCOC(=O)c1cnn2cccc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: HZVQDNHDCAXRJP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against dopamine receptor D3 using radioligand [3H]spiperone
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 398.89, ALogP 3.49, HBA 6, HBD 0, PSA 50.08, QED 0.62
Compound (SMILES): Clc1ccc(N2CCN(Cc3ccc4ccnn4c3)CC2)cc1
InChIKey: VQWRIGMLIDJHJV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against dopamine receptor D3 using radioligand [3H]spiperone
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccc4ccnn34)CC2)cc1
InChIKey: UJBREZBVTYQLHJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against dopamine receptor D3 using radioligand [3H]spiperone
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: VWVKVVPHIDBUPM-LIRRHRJNSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 577.43, ALogP 2.21, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: HTCDURIAFZLYLG-MBSDFSHPSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 597.56, ALogP 3.23, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1I)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: HIYKUVSVYJWQSQ-YWZLYKJASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 667.35, ALogP 2.53, HBA 6, HBD 4, PSA 150.9, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1Br)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: CRXIPRWVEVJYQK-YWZLYKJASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 620.35, ALogP 2.69, HBA 6, HBD 4, PSA 150.9, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIKey: ZYUWEIWFRAQKJA-IZEXYCQBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 643.63, ALogP 3.39, HBA 7, HBD 4, PSA 167.97, QED 0.13
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: GFYZFDVAKCDQST-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.45, ALogP 4.95, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CC/C(=N\N=C(\N)S)c1cccc(Br)c1
InChIKey: WBIKZQWGHHXZTG-UKTHLTGXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory concentration against cruzain of Trypanosoma cruzi
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 286.2, ALogP 2.81, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: HQROCOFWMCGIQB-IXGCMVFISA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace [3H]ATRA from Retinoic acid receptor gamma in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 6.32, HBA 2, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): C=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: KSKCVJKDKBWMJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 299.42, ALogP 4.86, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1nc2ccccc2[nH]1
InChIKey: FSUBLVKGNQIAEM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 275.29, ALogP 2.36, HBA 6, HBD 1, PSA 89.64, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: SOFAPSUKOZALFS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 586.71, ALogP 6.35, HBA 4, HBD 1, PSA 83.55, QED 0.24
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCc2ccccc21
InChIKey: BMJBYWJCQGXHFI-SDNWHVSQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: CUDGJBLALZRKFR-YJBOKZPZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Binding affinity towards human Caspase-8
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 427.46, ALogP 1.47, HBA 5, HBD 4, PSA 141.67, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CCCCCc1ccccc1)C(C)C
InChIKey: BAHXAEZPSDVZAI-RDUQOIKYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Binding affinity to Caspase-8 (unknown origin) using Ac-IETD-AFC as substrate assessed as inhibition constant
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 638.76, ALogP 2.42, HBA 7, HBD 6, PSA 191, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: UUXBTSRITCUIRR-LPHOPBHVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Binding affinity towards human Caspase-8
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.47, ALogP 1.94, HBA 5, HBD 4, PSA 124.6, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: AHFUCLBQQLXIJB-LVXARBLLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 617.55, ALogP 3.6, HBA 6, HBD 4, PSA 150.9, QED 0.14
Compound (SMILES): CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: UDGIIBLSAWJGEA-HNKNLTESSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against Retinoic acid receptor gamma was determined in vitro by using [3H]ATRA as radioligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 384.56, ALogP 6.67, HBA 2, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: VAHYHAIEBMCUDU-HEIONRKESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for antagonistic activity against RXR-alpha expressed in CV-1 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.56, ALogP 7.1, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: LSNJRQWLVIJSDE-CUNXSJBXSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 631.58, ALogP 3.52, HBA 6, HBD 4, PSA 150.9, QED 0.13
Compound (SMILES): COc1ccccc1NC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)C(C)C
InChIKey: OUJODNJWHMKUIL-BTYIYWSLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 571.48, ALogP 1.94, HBA 7, HBD 4, PSA 160.13, QED 0.17
Compound (SMILES): CC(C)(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: NWQOANIBSHSVLA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 628.79, ALogP 7.37, HBA 4, HBD 1, PSA 83.55, QED 0.19
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1
InChIKey: FUXVKZWTXQUGMW-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  1829 nM (pChEMBL 5.73799991607666)
Descriptors: MW 363.37, ALogP 1.66, HBA 7, HBD 2, PSA 107.44, QED 0.39
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)O)s1
InChIKey: VEHPJMWKEUDKJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 280.29, ALogP -1.01, HBA 7, HBD 3, PSA 152.34, QED 0.58
Compound (SMILES): O=C(NCCc1cccs1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: DGEPIZOTZOKIMW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 621.78, ALogP 6.59, HBA 5, HBD 2, PSA 95.58, QED 0.2
Compound (SMILES): COc1ccc(C(=O)NC(C)C(=O)NO)cc1OC1CCCC1
InChIKey: GACGDQDYWVSBEL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibitory activity on unpurified recombinant Phosphodiesterase 4D
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 322.36, ALogP 1.64, HBA 5, HBD 3, PSA 96.89, QED 0.55
Compound (SMILES): CN(C(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: YEDBSESWZXGQAJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 629.78, ALogP 6.87, HBA 4, HBD 1, PSA 86.79, QED 0.2
Compound (SMILES): C[C@H](NC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)c1ccccc1
InChIKey: PSUDCTAAYXAZSG-SANMLTNESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 615.76, ALogP 7.05, HBA 4, HBD 2, PSA 95.58, QED 0.21
Compound (SMILES): C/C(=N\N=C(\N)S)c1cccc(Br)c1
InChIKey: WJQYKRIBWNZUHM-WUXMJOGZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as substrate preincubated for 5 mins followed by substrate addition by spectrofluorometry analysis
Measurement: IC50 = 109.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 272.17, ALogP 2.42, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): N/C(S)=N/N=C/c1cccc(Br)c1
InChIKey: FGGWIXJNLRDBPW-VZUCSPMQSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 258.14, ALogP 2.03, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: NEDZZCNAWAJSNV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 567.71, ALogP 6.09, HBA 4, HBD 2, PSA 95.58, QED 0.31
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: YDEUXSDMLVTWAP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 567.71, ALogP 6.09, HBA 4, HBD 2, PSA 95.58, QED 0.25
Compound (SMILES): O=C(NCCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: SUPSIBIAKFFGJM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 615.76, ALogP 6.53, HBA 4, HBD 2, PSA 95.58, QED 0.21