lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: DUNVJMUDRYGZSU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 486.02, ALogP 4.72, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1ccccc1C(F)(F)F)C3
InChIKey: QIOOWTWBRUIBKP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1B adrenergic receptor expressed as pKi
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 459.47, ALogP 4.39, HBA 5, HBD 2, PSA 86.47, QED 0.59
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ncccc2c1)C(=O)NO)C(C)(C)C
InChIKey: JIZLXLHASQJXJD-YZGWKJHDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 521.64, ALogP 1.33, HBA 7, HBD 5, PSA 166.59, QED 0.23
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-AZDHXYLBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated in presence of 30 uM glutamic acid
Measurement: EC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1ccco1)C3
InChIKey: SGZPGIWGYCHZFH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1B adrenergic receptor expressed as pKi
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 381.43, ALogP 2.96, HBA 6, HBD 2, PSA 99.61, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)NO)C(C)(C)C
InChIKey: DNFCKYUQJJTPGW-YZGWKJHDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 521.64, ALogP 1.33, HBA 7, HBD 5, PSA 166.59, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1
InChIKey: UHDVIHZGYVYYEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 481.6, ALogP 4.08, HBA 5, HBD 0, PSA 53.09, QED 0.38
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC(Cc3ccccc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: PTVMHGRZRNZSJJ-SRURARDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 786.68, ALogP 9.92, HBA 5, HBD 0, PSA 54.37, QED 0.09
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QRKKPEATNBJFKO-JFXHSDHMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 682.53, ALogP 8.06, HBA 5, HBD 0, PSA 54.37, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCCC2=S)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RUTVZVYLDRQCPL-MLYMZAKTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 712.63, ALogP 9.25, HBA 5, HBD 0, PSA 37.3, QED 0.1
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCOCc1ccccc1)[C@H](OCc1ccc2nc(C)nc(O)c2c1)C(=O)NO)C(C)(C)C
InChIKey: YJPYNLASIFTSPY-ZSQFBXSQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 595.7, ALogP 2.92, HBA 9, HBD 5, PSA 172, QED 0.11
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2c(c1)CC(=O)N2)C(=O)NO)C(C)(C)C
InChIKey: QKZJSMFYXFCVSP-AYOQOUSVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 525.63, ALogP 0.27, HBA 7, HBD 6, PSA 182.8, QED 0.19
Compound (SMILES): N[C@@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-PQDNFBNRSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated in presence of 30 uM glutamic acid
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CCC1OCC2(CCN(C)CC2)O1
InChIKey: VGEBJUNXAXJOTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 1325 nM (pChEMBL 5.880000114440918)
Descriptors: MW 185.27, ALogP 1.23, HBA 3, HBD 0, PSA 21.7, QED 0.61
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CC(CNC(=O)c1ccco1)C3
InChIKey: XFNOYNVDQOQPCY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1B adrenergic receptor expressed as pKi
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.41, ALogP 2.57, HBA 6, HBD 2, PSA 99.61, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: SOGQZNAXWCUUCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.46, ALogP 1.43, HBA 5, HBD 5, PSA 142.08, QED 0.28
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NO)C(C)(C)C
InChIKey: AFDRRXUDFSXQFE-HLAWJBBLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 520.65, ALogP 1.93, HBA 6, HBD 5, PSA 153.7, QED 0.24
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCCCC2CO)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SDIARYHLHLQDHS-AETRBLLXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 698.58, ALogP 8.04, HBA 6, HBD 1, PSA 57.53, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C[C@]1(CCO)COC(=O)C1
InChIKey: FEPNQNVZHJMHEN-QFIPXVFZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20] phorbol 12,13-dibutyrate(PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 384.56, ALogP 4.94, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): CC(C)CC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)NCC(=O)O
InChIKey: ZBJFZQCFEJKRRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.5, ALogP 0.65, HBA 5, HBD 5, PSA 150.95, QED 0.24
Compound (SMILES): COc1cccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: KTPQCLNOFMRFDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2 by [3H]spiroperidol displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2ccc(O)c(O)c2)C(=O)O)cc1
InChIKey: HZGPHYSGAOMNPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.46, ALogP 1.14, HBA 6, HBD 6, PSA 162.31, QED 0.18
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QFESFPVBIJPECI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.62, ALogP 4.85, HBA 4, HBD 0, PSA 43.86, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2ccccc2)C(=O)O)cc1
InChIKey: XLMNAJDPYXDADN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 379.46, ALogP 1.73, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): COc1cc(/C=C(\C#N)S(=O)(=O)/C(C#N)=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIKey: RALUAQCUICRVFY-NPJRDEIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 444.42, ALogP 2.37, HBA 10, HBD 4, PSA 181.1, QED 0.38
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCC1CCCC(CNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)C1
InChIKey: YESNFWRNMLAXJB-VGENTYGXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.55, ALogP 3.06, HBA 8, HBD 6, PSA 186.7, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: AVBKDDMBXOWRIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 369.43, ALogP 0.45, HBA 5, HBD 5, PSA 150.53, QED 0.28
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: MDENDLKFAFTBOF-LSTHTHJFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 521.64, ALogP 1.33, HBA 7, HBD 5, PSA 166.59, QED 0.23
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NKFYFKVMXRDNEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 531.58, ALogP 5.46, HBA 4, HBD 0, PSA 43.86, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ZUADVYNSAVMKLJ-CUICDERCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 859.04, ALogP -0.93, HBA 10, HBD 13, PSA 347.14, QED 0.03
Compound (SMILES): COc1ccc2c(c1)CCC(CCN1CCN(c3ccccc3)CC1)C2
InChIKey: JDVVNXKPGXETDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 350.51, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): COc1ccc2c(c1)CCC(CCN1CCN(c3ccccc3)CC1)=C2
InChIKey: HTCBQRGEAMMAAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 348.49, ALogP 4.24, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): S=C(NCc1ccccc1)Nc1nccs1
InChIKey: PDHMEDMWKUZUAB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.36, ALogP 2.63, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)S(=O)(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: JMRYQFOYVAUPPK-ACFHMISVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 384.37, ALogP 2.35, HBA 8, HBD 4, PSA 162.64, QED 0.46
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1ccc2ccccc2n1)C(=O)NO)C(C)(C)C
InChIKey: NOJJACCRGJNXQC-HLAWJBBLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 471.6, ALogP 2.14, HBA 6, HBD 5, PSA 132.45, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1
InChIKey: ZCMZZNFJNSIGCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.65, ALogP 4.86, HBA 5, HBD 0, PSA 53.09, QED 0.23
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc(-c3c(C)ccn3C)cc1)N2
InChIKey: HBQKMASEGGGNBY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 352.48, ALogP 3.79, HBA 4, HBD 1, PSA 43.26, QED 0.85
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: SXQSGPCTXZOSBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 481.57, ALogP 4.58, HBA 4, HBD 0, PSA 43.86, QED 0.31
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc(-c3cccn3Cc3ccccc3)cc1)N2
InChIKey: IIVLONMULFPENV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 414.55, ALogP 4.99, HBA 4, HBD 1, PSA 43.26, QED 0.58
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCN1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1
InChIKey: MWAPBQYCPZKRIB-VNIJRHKQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 489.49, ALogP 1.24, HBA 9, HBD 5, PSA 181.15, QED 0.23
Compound (SMILES): COc1ccc2c(c1)CC(CCN1CCN(c3ccccc3)CC1)CC2
InChIKey: VHTJFANFSJSTEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 350.51, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: LTAJUBMRIAMNSU-JFMUQQRKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 518.57, ALogP 3.6, HBA 8, HBD 6, PSA 186.7, QED 0.1
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCCCNC(=O)/C(C#N)=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: KELGROZXKWYKRA-ZEELXFFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 580.51, ALogP 2.46, HBA 12, HBD 4, PSA 250.98, QED 0.09
Compound (SMILES): COc1cccc2c1CCC(CCN1CCN(c3ccccc3)CC1)C2
InChIKey: YSEIEOUPJDUMFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.51, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc3c(ccn3CC)c1)N2
InChIKey: GISYFXUTONSXNR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 326.44, ALogP 3.45, HBA 4, HBD 1, PSA 43.26, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)cc1
InChIKey: OEAQKLHDOJQQKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.46, ALogP -1.08, HBA 7, HBD 7, PSA 225.55, QED 0.13
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1OC1CCCCC1)C(=O)CC2
InChIKey: WMOXGDVEJALKKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.41, ALogP 2.9, HBA 4, HBD 1, PSA 72.47, QED 0.92
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccccc1F)C(=O)CC2
InChIKey: GKVLYFYIOGZGMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.42, ALogP 3.48, HBA 4, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2c(ccc(=O)n2C)c1)C(=O)NO)C(C)(C)C
InChIKey: JTCBZWXCQOLSNN-BVYCBKJFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 502.61, ALogP 1.87, HBA 7, HBD 4, PSA 138.76, QED 0.29
Compound (SMILES): CCOC(=O)C1C(c2ccc(-c3cccn3Cc3ccccc3)cc2)CC2CCC1N2C
InChIKey: YGZPJJNFDCTKHU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 428.58, ALogP 5.33, HBA 4, HBD 0, PSA 34.47, QED 0.5
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc(-c3cccn3CC)cc1)N2
InChIKey: TUTFNCHCPZEQJC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.48, ALogP 3.96, HBA 4, HBD 1, PSA 43.26, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1ccc2ccccc2c1)C(=O)NO)C(C)(C)C
InChIKey: LYBBNJPLEUKQHO-BHIFYINESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 470.61, ALogP 2.74, HBA 5, HBD 5, PSA 119.56, QED 0.27
Compound (SMILES): O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCCC1
InChIKey: VLSJGDUOMYWSIU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.78, ALogP 3.92, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): COc1ccc(OC)c(C(=O)NCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: CLHNMTROPPBBIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2 by [3H]spiroperidol displacement.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.49, ALogP 2.26, HBA 6, HBD 1, PSA 63.27, QED 0.73
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NC1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: LLQAFRKQJAOAMO-ZRKWYAOLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 488.5, ALogP 2.57, HBA 8, HBD 6, PSA 186.7, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCCCSC)C(=O)NO)C(C)(C)C
InChIKey: IJOIQQOSGYLGFI-QLFBSQMISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 418.6, ALogP 1.14, HBA 6, HBD 5, PSA 119.56, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(F)cc1)C(=O)CC2
InChIKey: RKELTGFGNOTWPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.42, ALogP 3.48, HBA 4, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2
InChIKey: XGXOSJSGDNPEEF-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Affinity Biochemical interaction: (radioligand binding assay, inhibition of [3H]cAMP or [3H]cGMP cleavage) EUB0002534a PDE4D
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.44, ALogP 2.16, HBA 5, HBD 2, PSA 100.68, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1ccccc1)C(=O)NO)C(C)(C)C
InChIKey: BEVXZSSVZCPHEU-FGTMMUONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 420.55, ALogP 1.59, HBA 5, HBD 5, PSA 119.56, QED 0.29
Compound (SMILES): Oc1ccc(CC/N=C(\S)Nc2ccc(Br)cn2)cc1
InChIKey: UAUYJJLEWDLTLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutations in RT (reverse transcriptase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.26, ALogP 3.49, HBA 3, HBD 3, PSA 57.51, QED 0.45
Compound (SMILES): C1=C(c2ccsc2)C2CCN1CC2
InChIKey: TYGNZZAKNRSQMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 191.3, ALogP 2.81, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: DJQJEICJRBFEOV-HLAWJBBLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 471.6, ALogP 2.14, HBA 6, HBD 5, PSA 132.45, QED 0.27
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1
InChIKey: LGNJLNMJHWXSGQ-BEQMOXJMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.45, ALogP 1.69, HBA 8, HBD 4, PSA 169.12, QED 0.3
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(Br)c1)S(=O)(=O)/C(C#N)=C/c1cc(O)c(O)c(Br)c1
InChIKey: VBOBOVYYRHVGSJ-NJDSBKIZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 542.16, ALogP 3.88, HBA 8, HBD 4, PSA 162.64, QED 0.33
Compound (SMILES): Cc1ccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)cc1
InChIKey: AVVPCNMYPYKBKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.46, ALogP 3.65, HBA 4, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): C1=C(c2cc3ccccc3s2)C2CCN1CC2
InChIKey: SFSDXYWNODMHCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 241.36, ALogP 3.97, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N1CCCC1)C(C)(C)C
InChIKey: YHQYCXXDVJZMED-QLFBSQMISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 384.52, ALogP 0.9, HBA 5, HBD 4, PSA 110.77, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1
InChIKey: IHBNUZUTLCCGGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 4.02, HBA 5, HBD 0, PSA 53.09, QED 0.34
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: WLTQYNKWRRSAGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 471.99, ALogP 4.68, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NO)C(C)(C)C
InChIKey: VUYQZDVGRNXFIP-VHDGCEQUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476.62, ALogP 0.84, HBA 7, HBD 5, PSA 153.7, QED 0.25
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2cccc(C#C/C=C/COc3ccc(C[C@H](OCC)C(=O)O)cc3)c2)cc1)C(=O)O
InChIKey: LMKKIEZOWSKCSP-TXCJTKGJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: In vitro transactivation of rat Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 622.71, ALogP 5.72, HBA 6, HBD 2, PSA 111.52, QED 0.2
Compound (SMILES): CCC1(CCCC=C(c2cc(Cl)c(OC)c(CO)c2)c2cc(Cl)c(OC)c(CO)c2)OCCO1
InChIKey: MQIGSPAARROQKI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(ra)-oligo(dt) as the template primer.
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 511.44, ALogP 5.75, HBA 6, HBD 2, PSA 77.38, QED 0.37
Compound (SMILES): C1=C(c2csc3ccccc23)C2CCN1CC2
InChIKey: WTWPGUIYLXNGRX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 241.36, ALogP 3.97, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: FZPIMABHDJIBBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 455.53, ALogP 4.17, HBA 4, HBD 0, PSA 43.86, QED 0.43
Compound (SMILES): NC(=O)CCC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: MAGNCYWPLVQZAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.42, ALogP -0.25, HBA 5, HBD 5, PSA 164.94, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CCC(=O)O)C(=O)O)cc1
InChIKey: VBCXWIUHIWCYPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 361.4, ALogP 0.35, HBA 5, HBD 5, PSA 159.15, QED 0.27
Compound (SMILES): NC(=O)CC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: ODCTUBPUHXFKPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 346.39, ALogP -0.64, HBA 5, HBD 5, PSA 164.94, QED 0.26
Compound (SMILES): Oc1ccccc1C1=CN2CCC1CC2
InChIKey: MYQTVOSXIIRICR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 201.27, ALogP 2.46, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC
InChIKey: YVCXQRVVNQMZEI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455.11, ALogP 4.62, HBA 6, HBD 2, PSA 76.5, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/CCC(=O)NC(Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: ZDBVGUINZAENHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.51, ALogP -0.04, HBA 6, HBD 6, PSA 179.63, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\c2cccc(C(=O)O)c2)cc1
InChIKey: NSBCXQZXVLIOBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 351.41, ALogP 2.06, HBA 4, HBD 4, PSA 121.85, QED 0.38
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(/C(C)=C/COc4ccc(C[C@H](OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O
InChIKey: WBNNGLSTECFJOB-VJKJWSEFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: In vitro transactivation of rat Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 678.82, ALogP 8.38, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)Nc3ccc(N4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)cc3)cc12
InChIKey: LYNZLARMPRESRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 609.73, ALogP 3.4, HBA 7, HBD 5, PSA 154.73, QED 0.15
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCC(C4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)CC3)cc12
InChIKey: SQMSKBYHTUAWDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 600.76, ALogP 3.59, HBA 6, HBD 4, PSA 142.7, QED 0.21
Compound (SMILES): COc1ccccc1C1=CN2CCC1CC2
InChIKey: UPDAFPDJKSGPME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 215.3, ALogP 2.76, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COC(=O)CC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: JGZVILFSPZKESZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(ra)-oligo(dt) as the template primer.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.33, ALogP 4.58, HBA 8, HBD 0, PSA 97.36, QED 0.39
Compound (SMILES): C=C(C)CCOP(=O)(O)OP(=O)(O)O
InChIKey: NUHSROFQTUXZQQ-UHFFFAOYSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of IL2-stimulated IFNgamma production measured after 48 hrs by ELISA
Measurement: EC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 246.09, ALogP 1.18, HBA 4, HBD 3, PSA 113.29, QED 0.48
Compound (SMILES): C1=C(c2ccccn2)C2CCN1CC2
InChIKey: IISZJVUWBJLLKN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 186.26, ALogP 2.15, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1cc(Cl)cc(Cl)c1)C(=O)NO)C(C)(C)C
InChIKey: WTCZFDOCEWZMII-IXDOHACOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 492.47, ALogP 3.9, HBA 5, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): COc1ccccc1C(=O)NCCN1CCN(c2ccccc2OC)CC1
InChIKey: LELUFGKRDMZHEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2 by [3H]spiroperidol displacement.
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 369.46, ALogP 2.26, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O
InChIKey: LTZUJPUCWXJTSU-VPVJOJIASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: In vitro transactivation of rat Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 350.41, ALogP 3.71, HBA 3, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1
InChIKey: PZWNEECYKUPZOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.58, ALogP 4.06, HBA 5, HBD 0, PSA 53.09, QED 0.32
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: ACNOKHXCQQGNOV-VHUAAIQRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 538.43, ALogP 1.46, HBA 12, HBD 6, PSA 272.98, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccn2)cc1
InChIKey: XGIMZLXUZVHTQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 336.44, ALogP 1.67, HBA 4, HBD 3, PSA 97.44, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccccn2)cc1
InChIKey: CNHWXBQSGQIXBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 322.42, ALogP 1.63, HBA 4, HBD 3, PSA 97.44, QED 0.45
Compound (SMILES): C1=C(c2nc3ccccc3s2)C2CCN1CC2
InChIKey: NBAPIQQREIVGBA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 242.35, ALogP 3.36, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): C1=C(c2nc3ccccc3o2)C2CCN1CC2
InChIKey: LCJWZLPNZLCYKB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 226.28, ALogP 2.89, HBA 3, HBD 0, PSA 29.27, QED 0.75
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(S(C)(=O)=O)cc1)C(=O)NO)C(C)(C)C
InChIKey: KIUSNICXVJKQPC-FGTMMUONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 501.67, ALogP 2, HBA 7, HBD 4, PSA 141.67, QED 0.22
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: VEGNRBAKYMVKPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.97, ALogP 4.66, HBA 4, HBD 0, PSA 43.86, QED 0.32
Compound (SMILES): CSCCC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: RYZHAZRYCADWGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.49, ALogP 1.24, HBA 5, HBD 4, PSA 121.85, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(Br)cc1)C(=O)CC2
InChIKey: HPQSHFUISLATPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.33, ALogP 4.1, HBA 4, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1c(F)cccc1F)C(=O)CC2
InChIKey: YOULWLUHEYHUJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.41, ALogP 3.62, HBA 4, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(N=C=S)cc1
InChIKey: IMDUFDNFSJWYQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 214.27, ALogP 1.07, HBA 4, HBD 1, PSA 72.52, QED 0.59
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(C#N)cc1)C(=O)NO)C(C)(C)C
InChIKey: LDFJGSZPKVRXOC-FGTMMUONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.59, ALogP 2.46, HBA 6, HBD 4, PSA 131.32, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc2c(c1)CCC(=O)N2C)C(=O)NO)C(C)(C)C
InChIKey: UINDEMWXTHSHSS-JRGCBEDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 506.67, ALogP 2.5, HBA 6, HBD 4, PSA 127.84, QED 0.23
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCNCC1
InChIKey: ABERUOJGWHYBJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-HT2A receptor of rat tail artery
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 207.25, ALogP 2.01, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](SC)C(=O)NO)C(C)(C)C
InChIKey: NRHLBEMLDGGLNI-GRYCIOLGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 361.51, ALogP 1.16, HBA 5, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\c2ccc(C(=O)O)cc2)cc1
InChIKey: JOCZIEBABSKQNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 351.41, ALogP 2.06, HBA 4, HBD 4, PSA 121.85, QED 0.38
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3ccccc3COc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: UKDMXDZZUXNXAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1B receptor in CHO-K1 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 454.57, ALogP 4.81, HBA 4, HBD 4, PSA 102.08, QED 0.24
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(Cl)cc1Cl)C(=O)CC2
InChIKey: SZAIXFSNPPEGOG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.32, ALogP 4.65, HBA 4, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NC1CCC(CC2CCC(NC(=O)/C(C#N)=C/c3ccc(O)c(O)c3)CC2)CC1
InChIKey: VEPQEAOWDILSHB-KOJZRSEWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 584.67, ALogP 4.76, HBA 8, HBD 6, PSA 186.7, QED 0.15
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cc2c(O)nc(C)nc2cc1Br)C(=O)NO)C(C)(C)C
InChIKey: VMGWEPZCVOOZNU-LSTHTHJFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 582.5, ALogP 2.74, HBA 8, HBD 5, PSA 162.77, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N1CCOCC1)C(C)(C)C
InChIKey: FTWOUUKMIDBQOJ-QLFBSQMISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 400.52, ALogP 0.13, HBA 6, HBD 4, PSA 120, QED 0.34
Compound (SMILES): Cc1ccccc1Sc1cc2c(cc1NS(C)(=O)=O)CCC2=O
InChIKey: LZIOBQUCZYZXLW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.46, ALogP 3.65, HBA 4, HBD 1, PSA 63.24, QED 0.92