lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: SXHSCDTUUHPMSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 218.3, ALogP 2.46, HBA 2, HBD 2, PSA 51.04, QED 0.81
Compound (SMILES): COC(=O)c1cccc2oc(-c3cccc4oc(-c5ccccc5)nc34)nc12
InChIKey: FROOINYHUVLXOX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibitory concentration against human DNA topoisomerase II, alpha mediated relaxation of pBR322
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 370.36, ALogP 5.09, HBA 6, HBD 0, PSA 78.36, QED 0.41
Compound (SMILES): CC(C)NCC(O)c1ccc(O)cc1
InChIKey: MPCPSVWSWKWJLO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 195.26, ALogP 1.42, HBA 3, HBD 3, PSA 52.49, QED 0.68
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: SBPDQKNFUCSQDY-XUEBXJBISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 580.7, ALogP 4.51, HBA 7, HBD 1, PSA 105.61, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)C2C[C@]3(C)CCCC[C@]34O[C@@H]4C2=O)cc1
InChIKey: XUSKJHJPCRYORF-ZYSRXQITSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 329.4, ALogP 2.94, HBA 4, HBD 1, PSA 67.93, QED 0.68
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCCCCCNC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@]2(C)O1
InChIKey: CYSIQFGNOIVXFN-LMEGHBGNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 658.83, ALogP 3.7, HBA 9, HBD 6, PSA 174.65, QED 0.14
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCCCNC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@]2(C)O1
InChIKey: MVFNWTJBTKSIMA-CAODFLCMSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 630.78, ALogP 2.92, HBA 9, HBD 6, PSA 174.65, QED 0.17
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCNC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@]2(C)O1
InChIKey: UUFAPLAJDURBES-LYCOBPPHSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane
Measurement: Kd = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 602.73, ALogP 2.14, HBA 9, HBD 6, PSA 174.65, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1F
InChIKey: NIGRHRMDZYSFAZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 481.57, ALogP 5.49, HBA 7, HBD 0, PSA 60.2, QED 0.4
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc2c(c1)OCCO2
InChIKey: VLMSIJGBYXQALB-ZPJFYFFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 588.72, ALogP 4.26, HBA 8, HBD 1, PSA 114.84, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1OC
InChIKey: DDRMGODWPHQLKJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 493.6, ALogP 5.36, HBA 8, HBD 0, PSA 69.43, QED 0.37
Compound (SMILES): c1ccc(CN(CCCN2CCCCC2)c2cc(-c3ccccc3)no2)cc1
InChIKey: XUXAULMFAAVOKM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.52, ALogP 5.22, HBA 4, HBD 0, PSA 32.51, QED 0.54
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: ULPDAGPBYPHRDB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 495.65, ALogP 5.08, HBA 7, HBD 0, PSA 74.03, QED 0.38
Compound (SMILES): CSc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: DKRZJNYTCPPKJJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 479.65, ALogP 6.06, HBA 7, HBD 0, PSA 50.97, QED 0.35
Compound (SMILES): c1ccc(-c2ccc(-c3cc(N(CCCN4CCCCCC4)Cc4ccc5c(c4)OCO5)on3)cc2)cc1
InChIKey: UILOKJWSLCQNHN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 509.65, ALogP 7.01, HBA 6, HBD 0, PSA 50.97, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(Cl)c3)CCC2)cc1
InChIKey: XMYNRFMUTJHHIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.29, ALogP 4.74, HBA 2, HBD 1, PSA 60.16, QED 0.85
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCNCCCC)c2c1
InChIKey: LLJYSJYQCDMRRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 358.57, ALogP 6.23, HBA 2, HBD 2, PSA 37.05, QED 0.37
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: FKSQXJSCAIVTKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 330.52, ALogP 5.4, HBA 2, HBD 1, PSA 28.26, QED 0.53
Compound (SMILES): C[C@@]12CCCC[C@@]1(O)[C@@H](Cl)C(=O)C(C(=O)Nc1ccccc1)C2
InChIKey: IPAFCYNTBYBTIB-ZJEIBCLVSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 335.83, ALogP 3.13, HBA 3, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIKey: MILFOJJOOUJUJF-ZJGIAAPESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 566.68, ALogP 4.37, HBA 7, HBD 1, PSA 105.61, QED 0.36
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCC1
InChIKey: FONCHEGPDSYFCG-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 396.62, ALogP 7.79, HBA 2, HBD 1, PSA 29.46, QED 0.39
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3SCCS3)cc1OC2(C)C
InChIKey: VJHJNJPPFIIKQZ-ZIAGYGMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 348.53, ALogP 5.48, HBA 4, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SC(C)C(C)S1
InChIKey: DJOOJRWGFDDSJS-YKRCATHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 460.75, ALogP 8.38, HBA 4, HBD 1, PSA 29.46, QED 0.34
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCOC)cc1
InChIKey: XBLLETZPCNKDKQ-ZJGIAAPESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 590.74, ALogP 4.47, HBA 8, HBD 1, PSA 114.84, QED 0.22
Compound (SMILES): COc1cccc2c1CCCC2NC(=O)CCN1CCN(c2ccccn2)CC1
InChIKey: YPSAZTJQMLGSGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 394.52, ALogP 2.8, HBA 5, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): N#Cc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: YRLQVFCFBBQNNQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 458.56, ALogP 5.21, HBA 7, HBD 0, PSA 74.76, QED 0.46
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: JVPNMUXJVIRQSQ-SQUSKLHYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 394.55, ALogP 5.32, HBA 5, HBD 2, PSA 83.83, QED 0.2
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]c3c(c2c1)CCN(C)C3
InChIKey: GHFPDJPFPIODLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.5, ALogP 5.29, HBA 2, HBD 1, PSA 28.26, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(CC(CS)C(=O)O)cc1
InChIKey: OLBFOQKWIQTPIZ-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 252.38, ALogP 3.16, HBA 2, HBD 2, PSA 37.3, QED 0.81
Compound (SMILES): O=C(O)C(CS)CC1CCCCC1
InChIKey: PUGMHSNPZBHDID-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 202.32, ALogP 2.59, HBA 2, HBD 2, PSA 37.3, QED 0.69
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCC)c(F)c1
InChIKey: XZPNZRRCWPOWET-ZPJFYFFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 592.73, ALogP 5.03, HBA 7, HBD 1, PSA 105.61, QED 0.29
Compound (SMILES): CCCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: UIUBVBCFEDPSBT-XUEBXJBISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 588.77, ALogP 5.28, HBA 7, HBD 1, PSA 105.61, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)OCO3)cc1
InChIKey: LTXBVACIOQGZGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.36, ALogP 2.93, HBA 6, HBD 1, PSA 96.44, QED 0.71
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(OC)c1
InChIKey: UBMFQXBBGUCRBP-ZPJFYFFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 590.74, ALogP 4.51, HBA 8, HBD 1, PSA 114.84, QED 0.3
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCC)cc1
InChIKey: DPADGXFJBCNLKG-XUEBXJBISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 588.77, ALogP 5.28, HBA 7, HBD 1, PSA 105.61, QED 0.26
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)ccc2c1
InChIKey: YWZCPTFDCKPYIP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 410.52, ALogP 4.91, HBA 3, HBD 3, PSA 91.33, QED 0.42
Compound (SMILES): COCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIKey: XIILQINDRFMPIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.46, ALogP 4.33, HBA 3, HBD 0, PSA 43.37, QED 0.81
Compound (SMILES): COC(=O)CC(c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N)c2C1=O
InChIKey: UHHZKWNCNDFRNB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 384.39, ALogP 2.19, HBA 7, HBD 1, PSA 108.16, QED 0.46
Compound (SMILES): COC(=O)CC(c1ccc(OC)c(OC)c1)N1C(=O)c2ccc(N)cc2C1=O
InChIKey: RPOHNDGOZDRWKA-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.39, ALogP 2.19, HBA 7, HBD 1, PSA 108.16, QED 0.46
Compound (SMILES): C=CCC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: KHPLOJHFFAUJPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 276.38, ALogP 4.37, HBA 2, HBD 1, PSA 38.91, QED 0.83
Compound (SMILES): CCC1=CC2Cc3nc4cc(C)ccc4c(N)c3C(C1)C2
InChIKey: FWOPZBFHVIAVRG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 278.4, ALogP 4.51, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1
InChIKey: OLVCFLKTBJRLHI-AXAPSJFSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): CCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: ZTCBHOFUKJGZBF-UXMRNZNESA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 477.61, ALogP 4.16, HBA 5, HBD 2, PSA 108.29, QED 0.45
Compound (SMILES): COc1ccc(C(CCO)N2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: NTWLARBDJFXJNZ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 341.36, ALogP 2.42, HBA 5, HBD 1, PSA 76.07, QED 0.82
Compound (SMILES): CCNC(=O)CC(c1ccc(OC)c(OC)c1)N1C(=O)c2ccccc2C1=O
InChIKey: VIFLRPYPHOYEOY-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 382.42, ALogP 2.57, HBA 5, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CC
InChIKey: GKCGBBQXEYNYKZ-SDUSCBPUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 518.63, ALogP 3.33, HBA 7, HBD 1, PSA 105.61, QED 0.48
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]c(C)n1
InChIKey: KARRRKRAFOPOBM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 2.95, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)C(c1c[nH]cn1)CCC2
InChIKey: BBMAPNYYKCUOGH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of bovine clone in radioligand binding assay
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1COC2c1c[nH]cn1
InChIKey: DSOVLEVYNSGXBQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 293.35, ALogP 1.79, HBA 4, HBD 2, PSA 84.08, QED 0.9
Compound (SMILES): CC(C)CC1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: GQMKJIVMMQHGLX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 400.53, ALogP 4.61, HBA 3, HBD 4, PSA 91, QED 0.37
Compound (SMILES): CC1(C)COC(=O)CCCCCCCCCOC(=O)C2CCCCN2C(=O)C1=O
InChIKey: DUVKHKWUFAELCA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Apparent inhibition constant of the FKBP peptidyl-propyl isomerase (PPIase) activity
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 409.52, ALogP 3.18, HBA 6, HBD 0, PSA 89.98, QED 0.45
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1
InChIKey: WOIMZSMDPIJLFO-GFCCVEGCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.4, ALogP 2.74, HBA 6, HBD 2, PSA 99.99, QED 0.69
Compound (SMILES): Cn1cncc1C1CCCc2c(NS(C)(=O)=O)cccc21
InChIKey: PQVVWVQIVVAYBK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 2.26, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): Cn1cnc(C2CCCc3c(NS(C)(=O)=O)cccc32)c1
InChIKey: LYWFNHZAKZKEFI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 305.4, ALogP 2.26, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JJTWETADXAELLS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.97, ALogP 3.02, HBA 6, HBD 2, PSA 99.99, QED 0.73
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JOKZNFFZUNYVMR-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 465, ALogP 3.27, HBA 6, HBD 2, PSA 99.99, QED 0.68
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: PDKBAEDNMKVROV-AWEZNQCLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.53, ALogP 2.29, HBA 6, HBD 2, PSA 99.99, QED 0.78
Compound (SMILES): COc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: DIDXZHCJRXLXDW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.58, ALogP 5.35, HBA 7, HBD 0, PSA 60.2, QED 0.42
Compound (SMILES): COc1ccccc1-c1cc(N(CCCN2CCCCCC2)Cc2ccc3c(c2)OCO3)on1
InChIKey: OYQCKWPTPCIDBA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 463.58, ALogP 5.35, HBA 7, HBD 0, PSA 60.2, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: CDYMXRUWHVBUKR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.58, ALogP 5.65, HBA 6, HBD 0, PSA 50.97, QED 0.44
Compound (SMILES): COc1cc2c(CCNC(=O)C3CC3)c[nH]c2cc1F
InChIKey: TZBQFPHBXMWVJP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 276.31, ALogP 2.38, HBA 2, HBD 2, PSA 54.12, QED 0.88
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1SCCC2c1c[nH]cn1
InChIKey: WTPIZXNIDXYOFA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 323.44, ALogP 2.8, HBA 4, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)c2)[nH]1
InChIKey: AGENJCIJABIKKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 390.49, ALogP 5.61, HBA 4, HBD 2, PSA 53.6, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C(F)(F)F)c2c1
InChIKey: SFZDYZZYPDGADB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 286.25, ALogP 2.4, HBA 2, HBD 2, PSA 54.12, QED 0.91
Compound (SMILES): CC(C)Oc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC2CCCC2)c1
InChIKey: GKFHRQMCFNIZHA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.54, ALogP 5.48, HBA 4, HBD 3, PSA 97.43, QED 0.34
Compound (SMILES): CC(C)Oc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC(C)C)c1
InChIKey: DXFJLEXWZBCHSJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.5, ALogP 4.95, HBA 4, HBD 3, PSA 97.43, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC)c1
InChIKey: YXHVOZMIQPUFGH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 349.39, ALogP 3.39, HBA 4, HBD 3, PSA 97.43, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCC2C1=NCCN1
InChIKey: LKFPATSTESMUII-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 293.39, ALogP 1.48, HBA 4, HBD 2, PSA 70.56, QED 0.89
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2CNC
InChIKey: IPANLOHNIGPZNM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 282.41, ALogP 2.09, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2CN
InChIKey: UCGABONFPJXISK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.38, ALogP 1.83, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): CC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: NQPUWKFWGHITSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Antagonist activity at Acetylcholinesterase in Sprague-Dawley rat phrenic nerve-hemidiaphragm assessed as reversal of d-tubocurarine induced neuromuscular blockade after 15 mins
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 250.34, ALogP 3.81, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: KFULDVUYUMOVAX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 376.46, ALogP 5.74, HBA 4, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): CN(CCNCCc1ccc(O)c2nc(O)sc12)C(=O)CCOCCc1ccccc1
InChIKey: NVQATEKCHLOWBW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as intracellular cAMP accumulation after 1 hr
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 443.57, ALogP 2.95, HBA 7, HBD 3, PSA 94.92, QED 0.37
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(F)ccc4c(N)c3[C@H](C1)C2
InChIKey: CPGLYAIYMGVIIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte acetylcholinesterase using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 268.33, ALogP 3.95, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C#N)cc2)CS1
InChIKey: IIABJCHWKFZJBK-ZDUSSCGKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 427.51, ALogP 1.85, HBA 7, HBD 2, PSA 123.78, QED 0.75
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1
InChIKey: WOIMZSMDPIJLFO-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 481.4, ALogP 2.74, HBA 6, HBD 2, PSA 99.99, QED 0.69
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CI)c2c1
InChIKey: BCFPPJOYYKSYLA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 358.18, ALogP 2.27, HBA 2, HBD 2, PSA 54.12, QED 0.64
Compound (SMILES): O=C(/C=C\c1ccccc1)C1=C(O)O[C@H](CO)C1=O
InChIKey: GZPPXKAHFFTOSJ-JMEBYUIHSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.24, ALogP 1, HBA 5, HBD 2, PSA 83.83, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2CO)cc1
InChIKey: UJSFKTUZOASIPA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro activity of compound against human recombinant Prostaglandin G/H synthase 2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 330.37, ALogP 2.15, HBA 5, HBD 2, PSA 106.42, QED 0.76
Compound (SMILES): Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIKey: NGBFQHCMQULJNZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.43, ALogP 2.53, HBA 5, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): C=C1CCC[C@H]2[C@](C)(CCC3=CCC(C4=CC(=O)OC4O)OC3)[C@H](C)CC[C@]12C
InChIKey: CVAZWHZRZNYCOV-ILKJNQADSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human synovial group2 sPLA2 at 10 uM by liquid scintillation counting
Measurement: IC50 = 86700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 400.56, ALogP 5.08, HBA 4, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCSC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: HBMZWGVBBODAKO-MRXNPFEDSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 386.55, ALogP 4.68, HBA 6, HBD 2, PSA 83.83, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CCC2)cc1
InChIKey: IRKVLCOCTJNMRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.83, ALogP 4.22, HBA 2, HBD 1, PSA 60.16, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)CCC2)cc1
InChIKey: PZDSRZQDLSVQIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.38, ALogP 3.71, HBA 2, HBD 1, PSA 60.16, QED 0.93
Compound (SMILES): CNC(=O)CC(c1ccc(OC)c(OC)c1)N1C(=O)c2ccccc2C1=O
InChIKey: USPASZMTYOACPK-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 368.39, ALogP 2.18, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): COc1ccc2occ(CCNC(=O)C3CC3)c2c1
InChIKey: LYXZUVXYLMFCOU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 259.31, ALogP 2.51, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): CCCCC(=O)NCCc1coc2ccc(OC)cc12
InChIKey: FBFSZEXYMGVTCZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 275.35, ALogP 3.29, HBA 3, HBD 1, PSA 51.47, QED 0.84
Compound (SMILES): CCCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: ANJWTKYUAUOKRB-SKCDSABHSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 480.65, ALogP 5.07, HBA 4, HBD 2, PSA 84.5, QED 0.29
Compound (SMILES): Cc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: ZXWCSLZZJMMQSM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.58, ALogP 5.65, HBA 6, HBD 0, PSA 50.97, QED 0.44
Compound (SMILES): c1ccc(-c2cccc(-c3cc(N(CCCN4CCCCCC4)Cc4ccc5c(c4)OCO5)on3)c2)cc1
InChIKey: VSRBYCWNYRELSW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 509.65, ALogP 7.01, HBA 6, HBD 0, PSA 50.97, QED 0.24
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: BQXQGZPYHWWCEB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from human beta2 adrenoceptor by liquid scintillation counter
Measurement: Ki = 0.114 nM (pChEMBL 9.9399995803833)
Descriptors: MW 298.39, ALogP 3.06, HBA 3, HBD 3, PSA 57.28, QED 0.66
Compound (SMILES): CCCCCCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: BVJBQWPELQRMKG-CQSZACIVSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 342.43, ALogP 3.18, HBA 6, HBD 2, PSA 93.06, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CCC2)cc1
InChIKey: PISBIZMMMDTULP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 317.39, ALogP 3.57, HBA 2, HBD 1, PSA 60.16, QED 0.94
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: SUTYVKBDMFTKBS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 478.55, ALogP 5.25, HBA 8, HBD 0, PSA 94.11, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)c(F)c3)CCC2)cc1
InChIKey: AODWJSQKMSAPAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 384.39, ALogP 5.34, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): COc1cc(OC)cc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)c1
InChIKey: KPCSISQFPQWXTP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 354.36, ALogP 1.92, HBA 5, HBD 1, PSA 98.93, QED 0.8
Compound (SMILES): COC(=O)CC(c1ccc(OC)c(OC)c1)N1C(=O)c2c(Cl)ccc(Cl)c2C1=O
InChIKey: OQKIQDAOUNDFRS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibitory activity of TNF-alpha was measured in the supernatant of human PBMCs stimulated with LPS.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.26, ALogP 3.91, HBA 6, HBD 0, PSA 82.14, QED 0.5
Compound (SMILES): COC(=O)CC(c1ccc(OC)c(OC)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIKey: JYFJNGGUSZMKLR-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibitory activity of TNF-alpha was measured in the supernatant of human PBMCs stimulated with LPS.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 438.26, ALogP 3.91, HBA 6, HBD 0, PSA 82.14, QED 0.5
Compound (SMILES): CCC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: RNTAEWUQJLKDIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 264.37, ALogP 4.2, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): COc1cccc(CN(CCCN2/C=C\C=C/C=C\C2)c2cc(-c3ccccc3)no2)c1
InChIKey: COVGJOXMRYTEEO-SNKNUACWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 5.69, HBA 5, HBD 0, PSA 41.74, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](C)C1=O
InChIKey: IMVFDZRYGILJQR-QGZVFWFLSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 352.52, ALogP 5.79, HBA 4, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): C=C1OC(=O)C(C(=O)CCCCCCCCCCCCCCC)=C1O
InChIKey: AHTDOSYUWQFCFI-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 350.5, ALogP 5.92, HBA 4, HBD 1, PSA 63.6, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](COS(C)(=O)=O)C1=O
InChIKey: JQPSNBPGZFOHIV-LJQANCHMSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 446.61, ALogP 4.75, HBA 7, HBD 1, PSA 106.97, QED 0.18
Compound (SMILES): CN(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1Cl
InChIKey: BZDNZDCNMJTHQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.92, ALogP 4.9, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CCCCCC=C(c1cc(Cl)c(O)c(C(=O)NO)c1)c1cc(Cl)c(O)c(C(=O)NO)c1
InChIKey: BAWZYPZGXYOSON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV -1 Integrase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.32, ALogP 4.65, HBA 6, HBD 6, PSA 139.12, QED 0.19
Compound (SMILES): Cc1ccccc1-c1cc(N(CCCN2CCCCCC2)Cc2ccc3c(c2)OCO3)on1
InChIKey: IYBHMYBSVXWMHT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 447.58, ALogP 5.65, HBA 6, HBD 0, PSA 50.97, QED 0.44
Compound (SMILES): c1ccc(-c2cc(N(CCCCN3CCCCCC3)Cc3cccc4ccccc34)on2)cc1
InChIKey: DQFGAWFTFPIORA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.63, ALogP 7.16, HBA 4, HBD 0, PSA 32.51, QED 0.25
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCCC3
InChIKey: UQRXMJGMOCZYJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 393.45, ALogP 5.04, HBA 3, HBD 2, PSA 66.89, QED 0.36
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCC3
InChIKey: QOACHGCSGQZXAL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 4.65, HBA 3, HBD 2, PSA 66.89, QED 0.38
Compound (SMILES): C=CCOC(=O)NCCCCCCCCCCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: YEIGRGPPDOBAOL-OAQYLSRUSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 497.63, ALogP 4.63, HBA 8, HBD 3, PSA 131.39, QED 0.09
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1F
InChIKey: PUVMDHBBUPMOJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 346.42, ALogP 4.33, HBA 3, HBD 0, PSA 43.37, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CCC2)cc1
InChIKey: FZTFVTPDNMGBRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.84, ALogP 4.98, HBA 2, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)CCC2)cc1
InChIKey: XIBHRRPDZXYFCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 334.39, ALogP 4.46, HBA 2, HBD 0, PSA 34.14, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)CCC2)cc1
InChIKey: YOSNNHRQINRFKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 342.42, ALogP 3.91, HBA 4, HBD 0, PSA 52.6, QED 0.85
Compound (SMILES): COc1c(Cl)cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1Cl
InChIKey: HWGBZBBBGTVYFP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 397.32, ALogP 5.5, HBA 3, HBD 0, PSA 43.37, QED 0.68