lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: QNWNZTXXFLDHGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 628.63, ALogP 3.43, HBA 9, HBD 3, PSA 152.37, QED 0.18
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: SCUZRKCVDYLNBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 558.66, ALogP 2.84, HBA 8, HBD 3, PSA 143.14, QED 0.22
Compound (SMILES): Cc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(Cl)cc1)CC3
InChIKey: MCJPCWOSNLXXLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 339.82, ALogP 4.31, HBA 3, HBD 0, PSA 33.45, QED 0.65
Compound (SMILES): COc1ccc2c(c1)C(=O)C(Cc1ccncc1)CC2
InChIKey: JXAWXANZSWKBCL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against Aromatase was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.33, ALogP 3.08, HBA 3, HBD 0, PSA 39.19, QED 0.86
Compound (SMILES): O=C1c2cccc(O)c2CCC1Cc1ccncc1
InChIKey: DAOQXQRTKZYREH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against Aromatase was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 253.3, ALogP 2.78, HBA 3, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): CCN(C)CCc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2ccccc12
InChIKey: NPNPXVGDECLLAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 323.4, ALogP 4.24, HBA 3, HBD 1, PSA 62.17, QED 0.55
Compound (SMILES): CCN(C)CCc1c(-c2cccc(F)c2)[nH]c2ccccc12
InChIKey: VCCRNQWQVWFKOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 296.39, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CCN(C)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: GILFIXAIAPMQCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 296.39, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CCN(C)CCc1c(-c2ccc(C#N)cc2)[nH]c2ccccc12
InChIKey: PNXAJQBRLDGPQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 303.41, ALogP 4.2, HBA 2, HBD 1, PSA 42.82, QED 0.77
Compound (SMILES): Cc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccccc1)CC3
InChIKey: JYTBEUORVGHEBI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 305.38, ALogP 3.66, HBA 3, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(Cl)cc1)CC3
InChIKey: LXKHTQRJWHHCDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
Descriptors: MW 355.82, ALogP 4.01, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): CCN(C)CCc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2ccccc12
InChIKey: BKJQLMPFZFHIMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.39, ALogP 6.37, HBA 1, HBD 1, PSA 19.03, QED 0.48
Compound (SMILES): CCN(C)CCc1c(-c2cccc(C(F)(F)F)c2)[nH]c2ccccc12
InChIKey: QBUNYKZCKJJRII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 312.84, ALogP 4.98, HBA 1, HBD 1, PSA 19.03, QED 0.7
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)c1ccccc1)C(C)C
InChIKey: PUDDAFHXDRBDFH-CFZKCAPKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The compound was tested for its inhibitory activity against IL-1 beta converting enzyme
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 568.63, ALogP 0.93, HBA 7, HBD 6, PSA 191, QED 0.18
Compound (SMILES): COC[C@@H]1CCCN1CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: YHEZQOSUVDWMEX-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 264.37, ALogP 3.94, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): CCOc1ccc(Cc2ccc(C(C)C(=O)O)c3cc(OC)ccc23)cc1
InChIKey: DKJXXPSZIQEGTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.44, ALogP 5.03, HBA 3, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): COc1ccc(Cc2ccc(C(C)C(=O)O)c3cc(OC)ccc23)cc1
InChIKey: LRKPIEDFECOPDM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 350.41, ALogP 4.64, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCN(C)CCc1c(-c2cccs2)[nH]c2ccccc12
InChIKey: DMLLNVLIAHWCRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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 determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was determined in vitro
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
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 D2L using radioligand [3H]-spiperone
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 600.74, ALogP 6.91, HBA 4, HBD 1, PSA 83.55, QED 0.22
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LVYNCTNJHNBWOC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.54, ALogP 3.98, HBA 5, HBD 1, PSA 95.08, QED 0.56
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2CCN2CCCC2)cc1
InChIKey: QGQVKTDTPMQADW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 1510 nM (pChEMBL 5.820000171661377)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
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 D2L using radioligand [3H]-spiperone
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
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 D2L using radioligand [3H]-spiperone
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
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 D2L using radioligand [3H]-spiperone
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): COc1ccc(CN2CCc3c(c(=O)oc4cc(OC)ccc34)C2)cc1
InChIKey: STNPHZVHYQRIIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
Descriptors: MW 351.4, ALogP 3.37, HBA 5, HBD 0, PSA 51.91, QED 0.67
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(Cl)c(Cl)c1)CC3
InChIKey: CDPWDOLVSDDBEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
Descriptors: MW 390.27, ALogP 4.67, HBA 4, HBD 0, PSA 42.68, QED 0.61
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 D2L using radioligand [3H]-spiperone
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 102 nM (pChEMBL 6.989999771118164)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 353 nM (pChEMBL 6.449999809265137)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 510 nM (pChEMBL 6.289999961853027)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 63 nM (pChEMBL 7.199999809265137)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 100 nM (pChEMBL 7)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 643.63, ALogP 3.39, HBA 7, HBD 4, PSA 167.97, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CCc1ccccc1
InChIKey: ZPGKPGJAPADYFS-XAXKJMDRSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The compound was tested for its inhibitory activity against IL-1 beta converting enzyme
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 523.63, ALogP 2.43, HBA 5, HBD 4, PSA 141.67, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: GFYZFDVAKCDQST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 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: Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed as reduction in 7-amino-4-methylcoumarin release incubated for 20 mins folllowed by Z-FR-AMC substrate addition and measured up to 45 mins by fluorometric assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.2, ALogP 2.81, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: TZRRVSCDIPHXHN-JIBQIMBESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against recombinant HIV-1 protease.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 766.94, ALogP 5.07, HBA 8, HBD 6, PSA 175.32, QED 0.08
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of Retinoic acid receptor RXR-alpha agonist activity in vitro
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was determined in vitro
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was determined in vitro
Measurement: IC50 = 1 nM (pChEMBL 9)
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: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated as inhibition constant for dopamine D-4 receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
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 PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccncc1)CC2
InChIKey: SHPPSFGJYGIXDS-GXDHUFHOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental Cytochrome P450 19A was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 265.31, ALogP 3.3, HBA 3, HBD 0, PSA 39.19, QED 0.78
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity towards human Caspase-3
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 638.76, ALogP 2.42, HBA 7, HBD 6, PSA 191, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1
InChIKey: PABZSOUNSSUXIN-VSPOGIRPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The compound was tested for its inhibitory activity against IL-1 beta converting enzyme
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 537.66, ALogP 2.82, HBA 5, HBD 4, PSA 141.67, QED 0.26
Compound (SMILES): CCCCOC[C@@H]1CCCC[C@H]1COCCCC(=O)C(F)(F)F
InChIKey: TYKJXFCGHILGFV-GJZGRUSLSA-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 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 338.41, ALogP 4.54, HBA 3, HBD 0, PSA 35.53, QED 0.52
Compound (SMILES): CCCCc1cc2ccccc2cc1CCCC(=O)C(F)(F)F
InChIKey: CWPLUMWBDGNNHZ-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 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 322.37, ALogP 5.64, HBA 1, HBD 0, PSA 17.07, QED 0.64
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 constant against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity towards human Caspase-3
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 251 nM (pChEMBL 6.599999904632568)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of Retinoic acid receptor RXR-alpha agonist activity in vitro
Measurement: EC50 = 506 nM (pChEMBL 6.300000190734863)
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 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 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: TZRRVSCDIPHXHN-MGTGDHFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against recombinant HIV-1 Protease
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 766.94, ALogP 5.07, HBA 8, HBD 6, PSA 175.32, QED 0.08
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: Inhibition of Retinoic acid receptor RXR-alpha agonist activity in vitro
Measurement: EC50 = 18 nM (pChEMBL 7.75)
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: Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was determined in vitro
Measurement: IC50 = 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(=O)O)c1ccc(Cc2ccc(Cl)cc2)c2ccc(S(C)(=O)=O)cc12
InChIKey: IMLMRXHSSZSAAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.9, ALogP 4.68, HBA 3, HBD 1, PSA 71.44, QED 0.67
Compound (SMILES): CC(C(=O)O)c1ccc(Cc2ccc(F)cc2)c2ccccc12
InChIKey: KDXOWJPNWSWNAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 308.35, ALogP 4.76, HBA 1, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): COc1ccc2c(C(C)C(=O)O)ccc(Cc3ccc(F)cc3)c2c1
InChIKey: STIBSAFLIMWLOH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.38, ALogP 4.77, HBA 2, HBD 1, PSA 46.53, QED 0.73
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was determined in vitro
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was determined in vitro
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 367 nM (pChEMBL 6.429999828338623)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 1090 nM (pChEMBL 5.960000038146973)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of Retinoic acid receptor RXR-alpha agonist activity in vitro
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 370.53, ALogP 6.28, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): CCC(C(=O)O)c1ccc(Cc2ccc(F)cc2)c2ccc(OC)cc12
InChIKey: WONYNLTWGIEAMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 352.41, ALogP 5.16, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): COc1ccc2c(Cc3ccc(F)cc3)ccc(C(C)C(=O)O)c2c1
InChIKey: NXHGWIZWCITRLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 338.38, ALogP 4.77, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): COc1ccc2c(Cc3ccc(Cl)cc3)ccc(C(C)C(=O)O)c2c1
InChIKey: FRJVNDLSJVURGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 354.83, ALogP 5.28, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc2c(Cc3ccc(Cl)cc3)c(CC(=O)O)ccc2c1
InChIKey: MQSSKUFTXAOSTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.81, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): COc1ccc2c(Cc3ccccc3)ccc(C(C)C(=O)O)c2c1
InChIKey: AMSIBZUFIGNFAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 320.39, ALogP 4.63, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccncc1)C2=O
InChIKey: OMJQCRYAFOMMKI-GXDHUFHOSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 265.31, ALogP 3.3, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): c1ccc(CCN2C3CCC2CC(N2CCC(c4c(-c5ccccc5)[nH]c5ccccc45)CC2)C3)cc1
InChIKey: MRBDKGYREPBKPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 489.71, ALogP 7.25, HBA 2, HBD 1, PSA 22.27, QED 0.31
Compound (SMILES): COc1ccc2c(Cc3ccc(F)cc3)ccc(C(C(=O)O)C(C)C)c2c1
InChIKey: CRTJUEAEZFDKEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.43, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccccc1)CC3
InChIKey: XPBGNLUNAORHQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 574.66, ALogP 2.54, HBA 9, HBD 3, PSA 152.37, QED 0.2
Compound (SMILES): COc1cccc2c1CCC(Cc1ccncc1)C2=O
InChIKey: PUOADSSZXGUESA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of rat ovarian aromatase cytochrome P450 19A1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.33, ALogP 3.08, HBA 3, HBD 0, PSA 39.19, QED 0.86
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1OC)CN(Cc1ccccc1)CC3
InChIKey: ITUXESRMFODXIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 628.79, ALogP 7.37, HBA 4, HBD 1, PSA 83.55, QED 0.19
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(F)cc2Cl)sc2c1CCC2
InChIKey: DHVCPOCKFALNNQ-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Inhibition of Streptococcus pneumoniae MurF
Measurement: IC50 > 6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 469.95, ALogP 3.17, HBA 6, HBD 1, PSA 99.5, QED 0.74
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 = 7200 nM (pChEMBL 5.139999866485596)
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 human HL-60 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.37, ALogP 1.66, HBA 7, HBD 2, PSA 107.44, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: KFDITVSMQWLPBY-MVVJZGTDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 616.76, ALogP 2.27, HBA 8, HBD 5, PSA 172.16, QED 0.29
Compound (SMILES): CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: LEFMWRMASCQTCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 280.29, ALogP -1.01, HBA 7, HBD 3, PSA 152.34, QED 0.58
Compound (SMILES): C#CCNNC/C=C/c1ccccc1
InChIKey: FCDSLUDYBYEALA-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro ability to inhibit Monoamine oxidase B activity in rat whole brain in vitro
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 186.26, ALogP 1.43, HBA 2, HBD 2, PSA 24.06, QED 0.41
Compound (SMILES): C/C(=N\NC(N)=O)c1cccc(Cl)c1
InChIKey: FMBJODQYWAEYGJ-WUXMJOGZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 211.65, ALogP 1.73, HBA 2, HBD 2, PSA 67.48, QED 0.57
Compound (SMILES): O=C(NCCc1cccs1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: DGEPIZOTZOKIMW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human EP2 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): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)c4c(cc3nc2-1)OCO4
InChIKey: IUEWJJAAIDMQGL-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.38, ALogP 1.39, HBA 9, HBD 2, PSA 125.9, QED 0.36