lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C)CCc1c(-c2cccc(C(F)(F)F)c2)[nH]c2ccccc12
InChIKey: QBUNYKZCKJJRII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 346.4, ALogP 5.35, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2CCN2CCCCC2)cc1
InChIKey: FKIIRAHSARSGPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.44, ALogP 4.86, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): CCN(C)CCc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: SDFKSBYLKADGSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.84, ALogP 4.98, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): COC[C@@H]1CCCN1CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: YHEZQOSUVDWMEX-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 334.46, ALogP 4.49, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): CN(C)CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: OCWQYTKVXQUMNM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 264.37, ALogP 3.94, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): CCN(C)CCc1c(-c2cccs2)[nH]c2ccccc12
InChIKey: DMLLNVLIAHWCRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 284.43, ALogP 4.39, HBA 2, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CCN(C)CCc1c(-c2ccco2)[nH]c2ccccc12
InChIKey: CIXYYTIQIAPPSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 3.92, HBA 2, HBD 1, PSA 32.17, QED 0.76
Compound (SMILES): CCN(CC)CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PULCEOFVPAHMNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 292.43, ALogP 4.72, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(C(F)(F)F)cc1)CC3
InChIKey: APSWOEYPVXOOHK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D3 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 389.37, ALogP 4.38, HBA 4, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)cc1
InChIKey: JIQRYIXFQANSEL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.81, ALogP 6.2, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)CC)cc1C(C)(C)CC
InChIKey: JDQNUWQDRYZSEY-VKHHFPQQSA-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 426.64, ALogP 7.84, HBA 2, HBD 1, PSA 46.53, QED 0.29
Compound (SMILES): C[C@H]1CCCCN1CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PYPVMGCWFRRKNC-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 318.46, ALogP 5.25, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1cccc(Cl)c1)CC3
InChIKey: MMTKBQGOVDOJAE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D3 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 355.82, ALogP 4.01, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccccc1Cl)CC3
InChIKey: BZWZMTTVCPOVAV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D3 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 355.82, ALogP 4.01, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccn4nccc34)CC2)cc1
InChIKey: LAQPIGHSUVYYGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2S using radioligand [3H]spiperone
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): COC[C@H]1CCCN1CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: YHEZQOSUVDWMEX-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 334.46, ALogP 4.49, HBA 2, HBD 1, PSA 28.26, QED 0.72
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 EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
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 EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
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 EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 600.74, ALogP 6.91, HBA 4, HBD 1, PSA 83.55, QED 0.22
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2CCN2CCCC2)cc1
InChIKey: QGQVKTDTPMQADW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 290.41, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2CCN2CCC2)cc1
InChIKey: HWTZZVWBULWVDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 276.38, ALogP 4.08, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C[C@@H]1CCCCN1CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PYPVMGCWFRRKNC-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 318.46, ALogP 5.25, HBA 1, HBD 1, PSA 19.03, QED 0.7
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 599.58, ALogP 2.38, HBA 6, HBD 4, PSA 150.9, QED 0.17
Compound (SMILES): Cc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(F)cc1)CC3
InChIKey: XEJNEGOOYXFKMN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D3 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 323.37, ALogP 3.8, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(F)cc1)CC3
InChIKey: PLMJRPLZFUQQCS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D3 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 339.37, ALogP 3.5, HBA 4, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): OCc1cnn2cccc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: BLLNREQHFDCHGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2S using radioligand [3H]spiperone
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 356.86, ALogP 2.8, HBA 5, HBD 1, PSA 44.01, QED 0.78
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(CCc1ccccc1)CC3
InChIKey: IAWWLCSYFAOUES-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D3 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 335.4, ALogP 3.4, HBA 4, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): CCOC(=O)c1cnn2cccc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: HZVQDNHDCAXRJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2S using radioligand [3H]spiperone
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2S using radioligand [3H]spiperone
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2S using radioligand [3H]spiperone
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 577.43, ALogP 2.21, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(C)cc1)CC3
InChIKey: GCSJTLWMFLOWBK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D3 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 335.4, ALogP 3.67, HBA 4, HBD 0, PSA 42.68, QED 0.69
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 41 nM (pChEMBL 7.389999866485596)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 20 nM (pChEMBL 7.699999809265137)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 620.35, ALogP 2.69, HBA 6, HBD 4, PSA 150.9, QED 0.17
Compound (SMILES): COc1ccc(Cl)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: WLISKFHJJXKVDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.87, ALogP 2.38, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): COc1cc(Cl)ccc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: WOOAYNPKPFXBJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 393.87, ALogP 2.38, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): COc1cc(Cl)c(Cl)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: GIWWCFJNCWGLAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 428.32, ALogP 3.03, HBA 5, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): COc1cc(OC)c(-c2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: UJABHVHTNMBJAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 465.55, ALogP 3.4, HBA 6, HBD 2, PSA 96.97, QED 0.33
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccncc1)CC3
InChIKey: LRQWWKKYRRTJBN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to D4 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 322.36, ALogP 2.75, HBA 5, HBD 0, PSA 55.57, QED 0.69
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 11 nM (pChEMBL 7.960000038146973)
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: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of Mitogen-activated protein kinase p38 beta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.45, ALogP 4.95, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CSc1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: PZQZQDIIWVHESQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 360.46, ALogP 6.27, HBA 2, HBD 1, PSA 28.68, QED 0.43
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 activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 100 nM (pChEMBL 7)
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: 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 356.51, ALogP 6.32, HBA 2, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F
InChIKey: UTRWSQUYKCUPGE-BZIVGMQQSA-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 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 410.48, ALogP 6.86, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)C)c1OCC(F)F
InChIKey: RGYLMMOLYCYTKC-BZIVGMQQSA-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 392.49, ALogP 6.57, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): C=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: KSKCVJKDKBWMJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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 EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity towards human Caspase-6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 638.76, ALogP 2.42, HBA 7, HBD 6, PSA 191, QED 0.13
Compound (SMILES): CCCCCCCc1ccc(CCCCCCC(=O)C(F)(F)F)cc1
InChIKey: YREDSBNIPSUDPA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 356.47, ALogP 6.82, HBA 1, HBD 0, PSA 17.07, QED 0.35
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity towards human Caspase-6
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 617.55, ALogP 3.6, HBA 6, HBD 4, PSA 150.9, QED 0.14
Compound (SMILES): CCC(C)(C)c1cc(/C(C)=C\C=C\C(C)=C\C(=O)O)c(OC)c(C(C)(C)CC)c1
InChIKey: DTZUKXVGXVOCKJ-XKTFKWMDSA-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 398.59, ALogP 7.06, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F
InChIKey: LLVWDWDMKXWCFT-XRYBSMBUSA-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 = 4028 nM (pChEMBL 5.389999866485596)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.38
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was determined in vitro
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 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 7.1, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)CC)cc1C(C)(C)CC
InChIKey: XPNYPEOXBQXYDQ-BLWADDNASA-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 = 2503 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.61, ALogP 7.45, HBA 2, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: BLKMJRAWGQIQDA-ANPOFYETSA-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 398.59, ALogP 7.06, HBA 2, HBD 1, PSA 46.53, QED 0.39
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 82 nM (pChEMBL 7.090000152587891)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 571.48, ALogP 1.94, HBA 7, HBD 4, PSA 160.13, QED 0.17
Compound (SMILES): COc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: MESVMRRPHFEFOB-CABFJEEQSA-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 370.53, ALogP 6.28, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccccc1)CC3
InChIKey: XPBGNLUNAORHQZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D3 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 321.38, ALogP 3.36, HBA 4, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(=O)CCCCN3CCC4(CC3)NC(=O)NC4=O)c(OC)cc2OC)cc1
InChIKey: STMWPBLSVVYQOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 574.66, ALogP 2.54, HBA 9, HBD 3, PSA 152.37, QED 0.2
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1OC)CN(Cc1ccccc1)CC3
InChIKey: ITUXESRMFODXIB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D3 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.4, ALogP 3.37, HBA 5, HBD 0, PSA 51.91, QED 0.67
Compound (SMILES): CC(C)(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: NWQOANIBSHSVLA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 628.79, ALogP 7.37, HBA 4, HBD 1, PSA 83.55, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CN)C(=O)O
InChIKey: XRLFJKXZDVFTJR-GUBZILKMSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 346.38, ALogP -1.76, HBA 6, HBD 6, PSA 184.84, QED 0.25
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1
InChIKey: FUXVKZWTXQUGMW-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-60 cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.37, ALogP 1.66, HBA 7, HBD 2, PSA 107.44, QED 0.39
Compound (SMILES): CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: LEFMWRMASCQTCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 422.74, ALogP 5.95, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)O)s1
InChIKey: VEHPJMWKEUDKJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
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 EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
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 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Evaluated in vitro for its inhibitory activity on unpurified recombinant Phosphodiesterase 4C
Measurement: IC50 = 125.9 nM (pChEMBL 6.900000095367432)
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 EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 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 EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
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: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain from Trypanosoma brucei rhodesiense
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 272.17, ALogP 2.42, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): Cc1nc(O)n(C2CCN(Cc3ccccc3)CC2)c1-c1ccccc1
InChIKey: ONVAFCPNRHAADQ-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 347.46, ALogP 4.4, HBA 4, HBD 1, PSA 41.29, QED 0.76
Compound (SMILES): NC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: ANUWWIQYOYPMTQ-VIZOYTHASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using substrate measured after 60 mins by Alphalisa assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 263.68, ALogP 2.6, HBA 3, HBD 2, PSA 80.62, QED 0.66
Compound (SMILES): N/C(S)=N/N=C/c1cccc(Br)c1
InChIKey: FGGWIXJNLRDBPW-VZUCSPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.14, ALogP 2.03, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIKey: KIKWDDIOTKEEMS-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 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 550.59, ALogP 4.01, HBA 5, HBD 2, PSA 112.26, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VZFYSSABILOIGC-IQGCOZKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards cloned human Opioid receptor delta 1 in CHO cell membranes.
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1401.73
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: NEDZZCNAWAJSNV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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 EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
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 EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 615.76, ALogP 6.53, HBA 4, HBD 2, PSA 95.58, QED 0.21
Compound (SMILES): O=C(NCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: RSQUCGOTNBPZPO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 601.73, ALogP 6.49, HBA 4, HBD 2, PSA 95.58, QED 0.22
Compound (SMILES): O=C(CCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: NUCNJYCZNTUPLB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 600.74, ALogP 6.74, HBA 4, HBD 1, PSA 83.55, QED 0.21
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)OCc1ccccc1
InChIKey: CSZADZYBWYEVEJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 602.71, ALogP 6.91, HBA 5, HBD 1, PSA 92.78, QED 0.22
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-VGOFMYFVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIKey: PPRGGQATMMRENB-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 525.58, ALogP 4.14, HBA 4, HBD 2, PSA 88.47, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1ccccc1
InChIKey: RWCCWEUUXYIKHB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 182.22, ALogP 2.92, HBA 1, HBD 0, PSA 17.07, QED 0.65
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
InChIKey: HAWSQZCWOQZXHI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): COc1ccc(C2=NOC(C)(C(=O)NO)C2)cc1OC1CCCC1
InChIKey: SKSQSCQKTAQENI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Evaluated in vitro for its inhibitory activity on unpurified recombinant Phosphodiesterase 4C
Measurement: IC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 334.37, ALogP 2.41, HBA 6, HBD 2, PSA 89.38, QED 0.64
Compound (SMILES): CN1C=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC1=O
InChIKey: YKHANSHTGFUQLD-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 536.56, ALogP 3.62, HBA 5, HBD 2, PSA 112.26, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VZFYSSABILOIGC-LKYFVMGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards cloned human Opioid receptor delta 1 in CHO cell membranes.
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1401.73
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)C(F)(F)F
InChIKey: SOJGXPSMVNTNQL-MDZDMXLPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 334.47, ALogP 7.16, HBA 1, HBD 0, PSA 17.07, QED 0.23
Compound (SMILES): CN(CCc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: LBGFGHRPRLDYOY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 629.78, ALogP 6.87, HBA 4, HBD 1, PSA 86.79, QED 0.2
Compound (SMILES): O=C1c2ccccc2CCc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N(Cc2ccccc2)C(=O)NCCc2ccccc2)cc1
InChIKey: IHKNFGXCCSVZPN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 705.88, ALogP 8.44, HBA 4, HBD 1, PSA 86.79, QED 0.16
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NO)cc1OC1CCCC1
InChIKey: LPBBOFAPPVCKTQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Evaluated in vitro for its inhibitory activity on unpurified recombinant Phosphodiesterase 4C
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 308.33, ALogP 1.25, HBA 5, HBD 3, PSA 96.89, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FWFMDUHCMOVSLZ-IQGCOZKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards cloned human Opioid receptor delta 1 in CHO cell membranes.
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1401.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FWFMDUHCMOVSLZ-LKYFVMGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity to human Opioid receptor delta 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1401.73
Compound (SMILES): CN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)cc2c(OCc3ccccc3)cccc12
InChIKey: VPJQGXIZXVPFOC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Concentration inhibiting 1 nM LTB4-induced aggregation in GP polymorphonuclear (PMN) leukocytes.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 453.54, ALogP 5.36, HBA 3, HBD 1, PSA 66.84, QED 0.37
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)F
InChIKey: SOJGXPSMVNTNQL-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 334.47, ALogP 7.16, HBA 1, HBD 0, PSA 17.07, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: UZNZSHZCPVUVMW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 587.7, ALogP 6.81, HBA 4, HBD 2, PSA 95.58, QED 0.23
Compound (SMILES): CO[C@](C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)(c1ccccc1)C(F)(F)F
InChIKey: UYLHHOUQHGFIQB-QNGWXLTQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 684.74, ALogP 7.21, HBA 5, HBD 1, PSA 92.78, QED 0.19
Compound (SMILES): O=C(COc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: XLPHMPFOWMMWTL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 602.71, ALogP 6.18, HBA 5, HBD 1, PSA 92.78, QED 0.23
Compound (SMILES): O=C(NCCCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: ZCOHPOWCSRHBRU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human EP3 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 629.78, ALogP 6.92, HBA 4, HBD 2, PSA 95.58, QED 0.17
Compound (SMILES): Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIKey: WUZYKBABMWJHDL-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 415.97, ALogP 5.63, HBA 3, HBD 0, PSA 29.02, QED 0.54
Compound (SMILES): CN1C=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC1=O
InChIKey: LKCYPDONQAJLQQ-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 511.55, ALogP 3.94, HBA 4, HBD 2, PSA 88.47, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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: LDOMQLRRVXHPAY-OQWFDSDDSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 1133.28
Compound (SMILES): CCc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: WTYNOFOXDOHJBE-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 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 361.49, ALogP 4.66, HBA 4, HBD 1, PSA 41.29, QED 0.72
Compound (SMILES): Cn1c(-c2ccccc2)cn(C2CCN(Cc3ccccc3)CC2)c1=O
InChIKey: MXJQVJALKSFQKU-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 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 347.46, ALogP 3.69, HBA 4, HBD 0, PSA 30.17, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)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: LDOMQLRRVXHPAY-LUCVQRGBSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 1133.28