lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12
InChIKey: COCYGNDCWFKTMF-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of Leishmania amazonensis Arginase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1cccc2c1CCCC2CCCCN1CCN(C2CCCCC2)CC1
InChIKey: XYLRIJUMSWFUTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat striatum by [3H]spiroperidol displacement.
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 384.61, ALogP 5.24, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): c1ccc2c(c1)CCCC2CCCCN1CCN(C2CCCCC2)CC1
InChIKey: TVHNNUAZUKDSIT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes in presence of (+)-pentazocine
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 354.58, ALogP 5.23, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: WFPYLUYNQSOURF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 312.38, ALogP 4.36, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): O=P1(NCCCl)OCCCN1CCCl
InChIKey: HOMGKSMUEGBAAB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.09, ALogP 1.88, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN(C)C(=O)C(C)(C)c1ccc2c(c1)nc(Cc1ccc(C(=N)N)cc1)c(=O)n2C
InChIKey: BXPLXNIOYCKFRO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 405.5, ALogP 2.17, HBA 5, HBD 2, PSA 105.07, QED 0.5
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCCC4)CC3)ccc21
InChIKey: UEHUUGPRNMGESG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 429.52, ALogP 2.46, HBA 5, HBD 2, PSA 105.07, QED 0.48
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C(C)(C)C(=O)N3CCCC3)ccc21
InChIKey: NSRPFWUFZRMLQX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.54, ALogP 2.71, HBA 5, HBD 2, PSA 105.07, QED 0.48
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCCCC1)[C@@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO
InChIKey: XNKSQYFVFJZMOA-HUUCEWRRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human gelatinase B, MMP9
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 410.52, ALogP 1.46, HBA 5, HBD 2, PSA 110.26, QED 0.38
Compound (SMILES): CC(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1
InChIKey: OLJMSXRNFOUYJF-KEJDIYNNSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of binding to Yes SH2 domain
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 561.57, ALogP 3.14, HBA 6, HBD 5, PSA 177.28, QED 0.25
Compound (SMILES): CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC(=O)NCCc1ccccc1)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: BEBFZWMAQUMXCV-GNSKLVJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against prothrombinase (PTase) complex
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 734.88, ALogP -0.24, HBA 8, HBD 6, PSA 235.25, QED 0.04
Compound (SMILES): CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCCc1ccccc1)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: LRXQXKLOGRGIPF-WDYNHAJCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin (FIIa)
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 683.88, ALogP 1.37, HBA 7, HBD 5, PSA 206.15, QED 0.06
Compound (SMILES): CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccccc1)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: AGWHMMSWHSTQTA-IZLXSDGUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 669.85, ALogP 1.33, HBA 7, HBD 5, PSA 206.15, QED 0.07
Compound (SMILES): COC(=O)c1nc(Cl)c(N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@H]2CCOC2)nc1N
InChIKey: LCKITJOWWCXRAD-DCZJRQIWSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Tested for inhibitory concentration against HIV-2 protease
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 714.31, ALogP 3.2, HBA 11, HBD 5, PSA 181.03, QED 0.2
Compound (SMILES): CN1CCN(c2ncc(C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)[C@H]3CCOC3)nc2Cl)CC1
InChIKey: OEBPYTHAFYTQCV-ONKMLZBSSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Tested for inhibitory concentration against HIV-2 protease
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 767.42, ALogP 2.9, HBA 10, HBD 4, PSA 152.26, QED 0.25
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(C3CCCCC3)CC1)CCC2
InChIKey: TUMKKQCFMIMRJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat striatum by [3H]spiroperidol displacement.
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 370.58, ALogP 4.85, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): COc1cc2c(c3c1OCO3)[C@H](C)N(Cc1cnc(N)nc1N)CC2
InChIKey: NTMLNTRPMUIDQA-VIFPVBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.39, ALogP 1.5, HBA 8, HBD 2, PSA 108.75, QED 0.86
Compound (SMILES): COc1c2ccoc2cc2oc(/C=C/c3ccccc3)cc(=O)c12
InChIKey: HTBFQFPYNPJVLO-BQYQJAHWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 318.33, ALogP 4.72, HBA 4, HBD 0, PSA 52.58, QED 0.55
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)O)CC3)ccc21
InChIKey: OSCXFSWYSVHGQA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.42, ALogP 1.92, HBA 5, HBD 3, PSA 122.06, QED 0.46
Compound (SMILES): COc1cccc2c1CCC[C@H]2CCCN1CCN(C2CCCCC2)CC1
InChIKey: PHRCDWVPTULQMT-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 370.58, ALogP 4.85, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NC(C)(C)C)ccc3N(C)[C@@H]12
InChIKey: AFSDRTXSPIZEMA-QAPCUYQASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in erythrocyte
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 317.43, ALogP 2.94, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CN1C(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: ZAGFXXPMKXEROI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 500.53, ALogP 2.01, HBA 8, HBD 1, PSA 148.32, QED 0.24
Compound (SMILES): CC(C)N(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1noc2ccccc12
InChIKey: HEAHUWCNJIVAHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 450.51, ALogP 4.84, HBA 6, HBD 0, PSA 75.61, QED 0.42
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
InChIKey: HBTAKNPQCLRELO-QYCBXUJASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 581.71, ALogP 4.47, HBA 5, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2ccccc2c1
InChIKey: RTBOVRLHCZUQJC-GBYJYRDPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 561.72, ALogP 4.14, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
InChIKey: BMEKUXOGGFWZHX-GRDVJTFESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.7, ALogP 4.27, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): COc1ccc2c(c1)CN(Cc1cnc(N)nc1N)CC2c1cccc([N+](=O)[O-])c1
InChIKey: SZNFKQXJHREVCC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity of TMP-susceptible Dihydrofolate reductase against Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.45, ALogP 2.71, HBA 8, HBD 2, PSA 133.43, QED 0.49
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C(CO)CO
InChIKey: WGXKBOQJZAHOOA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 479.43, ALogP 1.97, HBA 8, HBD 3, PSA 133.6, QED 0.25
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: YHTKRGDAFFBWEU-PKISZUCKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 511.71, ALogP 4.11, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CCOc1c2ccoc2cc2oc(/C=C/c3ccccc3)cc(=O)c12
InChIKey: TZRUAYHMQMKKLT-CMDGGOBGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 332.36, ALogP 5.11, HBA 4, HBD 0, PSA 52.58, QED 0.52
Compound (SMILES): CC(C)OP(=O)(F)OC(C)C
InChIKey: MUCZHBLJLSDCSD-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using [14C]GS-7340 substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 184.15, ALogP 2.91, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): CC(/C=C/[C@H]1C[C@@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-DHPCXDHDSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoic acid receptor RAR-beta
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CN1C(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: WASBGWNGXLFKPA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 559.52, ALogP 3.04, HBA 8, HBD 1, PSA 133.76, QED 0.2
Compound (SMILES): COc1cccc2c1CCC[C@@H]2CCCN1CCN(C2CCCCC2)CC1
InChIKey: PHRCDWVPTULQMT-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 370.58, ALogP 4.85, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1nsc2ccccc12
InChIKey: HWKDDIYQGMIJRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.53, ALogP 4.53, HBA 6, HBD 0, PSA 62.47, QED 0.46
Compound (SMILES): CN(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc12
InChIKey: UCKJTPKYDOVULT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 425.53, ALogP 4.1, HBA 5, HBD 0, PSA 53.51, QED 0.56
Compound (SMILES): O=C(NCCCN1CCC(c2noc3cc(Cl)ccc23)CC1)c1nsc2ccccc12
InChIKey: TZNZWIRUAXXIMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 454.98, ALogP 5.09, HBA 6, HBD 1, PSA 71.26, QED 0.41
Compound (SMILES): CN(CC(=O)N[C@H]1CCCC(C(=N)N)C1O)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: ABJUGLXDGYDGLY-AGYKMIKPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against prothrombinase (PTase) complex
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 538.68, ALogP -1.43, HBA 7, HBD 7, PSA 230.08, QED 0.09
Compound (SMILES): CC1c2ccc3c4ccccc4n(C)c3c2CCN1Cc1cnc(N)nc1N
InChIKey: KZNVWZDVHNNDIM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity of TMP-susceptible Dihydrofolate reductase against Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.48, ALogP 3.41, HBA 6, HBD 2, PSA 85.99, QED 0.56
Compound (SMILES): C1COC(N2CCOCC2)=N1
InChIKey: ICFHSWCDTICIIC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human Alpha-2B adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 156.18, ALogP -0.3, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-NVQSDHBMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CN(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1noc2ccccc12
InChIKey: JPOVKHZRJJFBHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 123.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 423.49, ALogP 4.02, HBA 5, HBD 0, PSA 66.65, QED 0.54
Compound (SMILES): COc1cccc2c1CCCC2CCN1CCN(C2CCCCC2)CC1
InChIKey: SYWSXXBZIRUBHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat striatum by [3H]spiroperidol displacement.
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 356.55, ALogP 4.46, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2noc3ccccc23)CC1
InChIKey: ZPEOMOBNWFUZJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 380.45, ALogP 2.39, HBA 6, HBD 1, PSA 70.84, QED 0.71
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)N(O)C=O)C1=O
InChIKey: LSWGUPLJLWZCIM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 495.94, ALogP 2.45, HBA 7, HBD 2, PSA 133.32, QED 0.24
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)cc(OC)c2)cc1
InChIKey: GDHNBPHYVRHYCC-PLNGDYQASA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2C
InChIKey: GVJXSDRIRBRKBI-QWAKEFERSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against plasma Butyrylcholinesterase (BChE) in humans.
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)no3)ccc21
InChIKey: WBCIOPIRIDDQSE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.47, ALogP 6.06, HBA 3, HBD 1, PSA 63.33, QED 0.6
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3c2CCCC3)cc1
InChIKey: AUVPHBMIZZPXIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.85, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.74
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ncccc23)cc1
InChIKey: CZKWSFFVLCDVHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.81, ALogP 4.41, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CCc1ccccc1
InChIKey: UNEYLLTUCHPYFQ-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (resynthesized compound)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 413.43, ALogP 2.5, HBA 6, HBD 2, PSA 119, QED 0.54
Compound (SMILES): COc1cccc2c1CCCC2CN1CCN(C2CCCCC2)CC1
InChIKey: YHVGSPGZCCLSHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat striatum by [3H]spiroperidol displacement.
Measurement: Ki = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 342.53, ALogP 4.07, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12
InChIKey: PBHFNBQPZCRWQP-QUCCMNQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cc1occc1C(=O)Nc1ccc(C(=O)N(C)c2ccccc2Oc2cccc(C(=O)N3CCC(N4CCCCC4)CC3)c2)cc1
InChIKey: XIFBINSBYPAWLH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Evaluated for the binding affinity towards vasopressin (V2) receptor in rat kidney membrane using [3H]AVP as radioligand
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 620.75, ALogP 7, HBA 6, HBD 1, PSA 95.33, QED 0.23
Compound (SMILES): CCC1(CC)OCC([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: PIPNMGRIVITFEC-VQCQRNETSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 533.52, ALogP 4.3, HBA 8, HBD 1, PSA 111.6, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(C)N1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIKey: CKIQSCJROIUFAT-XAYFZMMHSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Binding affinity towards non-competitive inhibition against rat microsomal Oxidosqualene-lanosterol cyclase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.63, ALogP 6.28, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: IUHMWLMDASQDJQ-ZBFHGGJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in erythrocyte
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 289.38, ALogP 2.12, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): CCCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: VSPVCSDDENDBFH-IRLDBZIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in erythrocyte
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 373.54, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(C#N)cc3)cc2)N(O)C=O)C1=O
InChIKey: RZTCAABKSWEFOJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 486.51, ALogP 1.67, HBA 8, HBD 2, PSA 157.11, QED 0.23
Compound (SMILES): O=CN(O)C(COCCO)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: LEFXWKHWSSYLEF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 479.43, ALogP 2.38, HBA 8, HBD 2, PSA 122.6, QED 0.21
Compound (SMILES): COCC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: DFIPAYGHEIHLSB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 449.4, ALogP 3.01, HBA 7, HBD 1, PSA 102.37, QED 0.34
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCF
InChIKey: DOGHEWWVBBVYEY-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 349.53, ALogP 6.22, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): COc1ccc(Nc2ncc[nH]2)c(C)c1
InChIKey: BEAKKNUWBXQLLR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 203.25, ALogP 2.47, HBA 3, HBD 2, PSA 49.94, QED 0.81
Compound (SMILES): FC(F)(F)c1cc(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: BZGHPHUNZKSCKZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 459.27, ALogP 6.14, HBA 4, HBD 1, PSA 50.7, QED 0.4
Compound (SMILES): FC(F)(F)c1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
InChIKey: ONVYCEKKOOSVPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.82, ALogP 6.03, HBA 4, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): CCOC(=O)C(C)(C)c1ccc2c(c1)nc(Cc1ccc(C(=N)N)cc1)c(=O)n2C
InChIKey: JTKVGEHPFAGSHN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 406.49, ALogP 2.65, HBA 6, HBD 2, PSA 111.06, QED 0.37
Compound (SMILES): c1c[nH]c(Nc2ccc3nccnc3c2)n1
InChIKey: CDFWKVORAWOKDO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 211.23, ALogP 2.1, HBA 4, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccc2c(c1)OCO2)C(=O)[C@@H](CCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: CWJKCEXIFVPVMG-FTJBHMTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against prothrombinase (PTase) complex
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 699.83, ALogP 0.67, HBA 9, HBD 5, PSA 224.61, QED 0.09
Compound (SMILES): CCCCCNC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: DWWIRHAMULCRPA-FTJBHMTQSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 649.86, ALogP 1.32, HBA 7, HBD 5, PSA 206.15, QED 0.06
Compound (SMILES): c1ccc2c(c1)CCCC2NC1=NCCO1
InChIKey: FXNNPMSELIMMHU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human Alpha-2B adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 216.28, ALogP 2.04, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: QQJMEMQSYAOKGB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.43, ALogP 4.98, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): COc1ccc(Nc2ncc[nH]2)c(C)c1OC
InChIKey: AMBHHYSUKMHFDB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.27, ALogP 2.48, HBA 4, HBD 2, PSA 59.17, QED 0.85
Compound (SMILES): O=C(NCCN1CCN(c2csc3cc(F)ccc23)CC1)c1noc2ccccc12
InChIKey: CUAXKVLQJDIYRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 308.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 424.5, ALogP 3.73, HBA 6, HBD 1, PSA 61.61, QED 0.53
Compound (SMILES): Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C/C(=O)N3CCC(N(C)C)CC3)c3ccccc32)cc1
InChIKey: LVTAYNFTXWQUMY-NHFJDJAPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Evaluated for the binding affinity towards vasopressin (V2) receptor in rat kidney membrane using [3H]AVP as radioligand
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 576.64, ALogP 5.46, HBA 5, HBD 1, PSA 86.1, QED 0.41
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: VBGLYOIFKLUMQG-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Competitive inhibition of human liver microsomes CYP1A1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-Ethoxyresorufin as substrate measured every 5 mins for 30 mins in presence of NADPH by fluorescence assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 310.44, ALogP 5.73, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cc(Cl)cc(Cl)c3)cc3c(O)cccc32)c1
InChIKey: FCFGTZIDSYBJHD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin was determined
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 467.36, ALogP 4.92, HBA 4, HBD 4, PSA 104.13, QED 0.24
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@@H]1N2C
InChIKey: GVJXSDRIRBRKBI-FPOVZHCZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in erythrocyte
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCNCC1)c1ccc(Cl)c(Cl)c1
InChIKey: SVJLECBANPOFKI-QCFMCPCVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 586.4, ALogP 6.63, HBA 5, HBD 1, PSA 46.09, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC(C)/C(F)=C/CCCc1ccccc1
InChIKey: GCMXFAGNVBGNHO-OUIFEYBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding ability towards opioid receptor kappa expressed in homogenates of rat brain.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.52, ALogP 4.26, HBA 3, HBD 3, PSA 75.35, QED 0.55
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c2oc(-c3ccc(O)cc3)c(O)c(=O)c12
InChIKey: VMLJAWUWVVHRNG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of Phosphodiesterase 5 from rat diaphragm
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.39, ALogP 4.09, HBA 6, HBD 3, PSA 100.13, QED 0.6
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN[C@@H]1N2C
InChIKey: DWMBEPKCENULIA-OCCSQVGLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in erythrocyte
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 261.32, ALogP 1.43, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(OC(=O)NC)ccc3N(C)[C@@H]12
InChIKey: AKAKQLGKPNQEPO-RDJZCZTQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in erythrocyte
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 301.39, ALogP 2.33, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIKey: FYXWOKCKADGGGY-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in erythrocyte
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 367.45, ALogP 3.68, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)[C@@H]1N2C
InChIKey: SUYCPJVAABOKNP-UNMCSNQZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in erythrocyte
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 365.48, ALogP 3.39, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): O=CN(O)C(CO)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: VWWHTVYUWIWLPA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 435.38, ALogP 2.36, HBA 7, HBD 2, PSA 113.37, QED 0.35
Compound (SMILES): CN(CC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O)S(C)(=O)=O
InChIKey: YZAPRHDGKDEXIQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 526.51, ALogP 2.26, HBA 8, HBD 1, PSA 130.52, QED 0.27
Compound (SMILES): CN(C)CC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: YUAGFRRWRZNRHN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 462.45, ALogP 2.93, HBA 7, HBD 1, PSA 96.38, QED 0.33
Compound (SMILES): O=C(NCCN1CCN(c2nsc3ccccc23)CC1)c1nsc2ccccc12
InChIKey: RDWHXTXGJUIKOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 423.57, ALogP 3.46, HBA 7, HBD 1, PSA 61.36, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2nsc3ccccc23)CC1
InChIKey: MQPHIJKZERHYFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 410.54, ALogP 3.25, HBA 6, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)[C@@H](C)CC
InChIKey: HRWQNVARHISMJN-HTWIIDBLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 621.82, ALogP 2.43, HBA 6, HBD 5, PSA 153.86, QED 0.17
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: FQIQOFWMYZLIQG-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin (FIIa)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 665.81, ALogP -0.31, HBA 9, HBD 5, PSA 232.45, QED 0.04
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F
InChIKey: ALHCWBKYLHLTEY-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 494.48, ALogP 2.06, HBA 6, HBD 4, PSA 152.69, QED 0.31
Compound (SMILES): CCC[C@H]1CCCCC1NC1=NCCO1
InChIKey: WDSZUSABLKNHCZ-VUWPPUDQSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human Alpha-2B adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 210.32, ALogP 2.32, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): c1ccc2c(c1)CCCC2NC1=NCCCO1
InChIKey: LAMFPOWZDAOQTK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human Alpha-2B adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 230.31, ALogP 2.43, HBA 3, HBD 1, PSA 33.62, QED 0.8
Compound (SMILES): COc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
InChIKey: CAGNWIMSXINYME-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.85, ALogP 5.02, HBA 5, HBD 1, PSA 59.93, QED 0.53
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccncc23)cc1
InChIKey: SPSLKQWWHDBYPX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.81, ALogP 4.41, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CCC2(CC1)OCCO2
InChIKey: HUVXWBYSMDRXQZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 545.53, ALogP 4.3, HBA 8, HBD 1, PSA 111.6, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCN(CCC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)CC1
InChIKey: GSMKHTZLWUPIAS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 595.62, ALogP 2.33, HBA 9, HBD 1, PSA 133.76, QED 0.22
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)CCCC[C@@H]12
InChIKey: KNLXUOXPWXEJME-GVXVVHGQSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 196.33, ALogP 3.36, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(N)=O
InChIKey: PYMRHYWECWSZQC-SJOJMEJSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant was determined against HIV-1 protease
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 674.84, ALogP -1.73, HBA 9, HBD 8, PSA 238.08, QED 0.09
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCC4OC(C(=O)O)C(O)C(O)C4O)cc3)C[C@@]21C
InChIKey: SXSJBHOSJGHDBE-SAOFNWJPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone stimulated transcriptional activity in CHO cells expressing glucocorticoid receptor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 633.78, ALogP 3.49, HBA 8, HBD 5, PSA 147.76, QED 0.28
Compound (SMILES): C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: BJDCWCLMFKKGEE-ISOSDAIHSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Displacement of ART-P1 from heme-free recombinant mPGES-2 (unknown origin) assessed as inhibition of ART-P1 binding to mPGES-2 incubated for 1 hr followed by ART-P1 addition for 30 mins by competitive labeling gel fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 284.35, ALogP 2.19, HBA 5, HBD 1, PSA 57.15, QED 0.69
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3cnccc23)cc1
InChIKey: DJUQYZCHZIOROJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.81, ALogP 4.41, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccoc3C)cc2)c(OCCCCCC(=O)N2CCN(C)CC2)c1
InChIKey: HLSBJGNMECMRGP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Evaluated for the binding affinity towards vasopressin (V2) receptor in rat kidney membrane using [3H]AVP as radioligand
Measurement: Ki = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 560.7, ALogP 5.14, HBA 6, HBD 1, PSA 95.33, QED 0.33
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)[C@@H](C)CC
InChIKey: BLKHGZANZRGYRY-WUCHSTEBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 541.69, ALogP 3.24, HBA 6, HBD 4, PSA 125.99, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)NC(Cc1ccccc1)C(O)CC(=O)NCCCc1ccccc1
InChIKey: VNQCCUAWMCKSAK-PHJIUYNJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 683.89, ALogP 3.26, HBA 6, HBD 5, PSA 153.86, QED 0.13
Compound (SMILES): C/C=C(\C)CC(=C/C(=O)O)/C=C(C)/C=C1\CCCC(CC)=C1C(C)C
InChIKey: WYHSHAGPFOUSAQ-LUYUSAMYSA-N
Target: Cellular retinoic acid-binding protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: P22935
Assay: Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 2
Measurement: Kd > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 342.52, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CCC(C)/C=C/CC(=C/C(=O)O)/C=C/C1=C(C)CCCC1(C)C
InChIKey: YLWKTERFWUXEBW-JWYDBHJESA-N
Target: Cellular retinoic acid-binding protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: P22935
Assay: Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 2
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 316.49, ALogP 6.07, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CN(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc12
InChIKey: WSWFAZIJVIGXBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 439.56, ALogP 4.49, HBA 5, HBD 0, PSA 53.51, QED 0.51
Compound (SMILES): O=CN(O)C(CSc1cccs1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: SZXOIWIFZQPGPC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 533.57, ALogP 5.22, HBA 8, HBD 1, PSA 93.14, QED 0.16
Compound (SMILES): O=C(NCCN1CCC(c2noc3cc(Cl)ccc23)CC1)c1nsc2ccccc12
InChIKey: SKJNVPGYOBEJTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 440.96, ALogP 4.7, HBA 6, HBD 1, PSA 71.26, QED 0.49
Compound (SMILES): CN(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1noc2ccccc12
InChIKey: HINBYTOQYDZMEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 409.46, ALogP 3.63, HBA 5, HBD 0, PSA 66.65, QED 0.58
Compound (SMILES): CC(c1ccncc1)c1nnc(Nc2ccc(Cl)cc2)c2ccccc12
InChIKey: AFECIUCRUIZUKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 360.85, ALogP 5.57, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): CC(C)N(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1noc2ccccc12
InChIKey: GVJMXEUUBIGHPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 451.54, ALogP 4.8, HBA 5, HBD 0, PSA 66.65, QED 0.46
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCN1CC=C2C(C)(C)[C@H](O)CC[C@@]2(C)C1
InChIKey: BZZVMJFCRLBIFB-SUVORXIFSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 359.6, ALogP 5.89, HBA 2, HBD 1, PSA 23.47, QED 0.45
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C1=O
InChIKey: YJNJISQXBXDEOV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 470.51, ALogP 1.55, HBA 7, HBD 2, PSA 147.88, QED 0.26
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(-c3cccc(CC#N)c3)cc2)N(O)C=O)C1=O
InChIKey: IAPIGLKJGZQTIG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 484.53, ALogP 1.74, HBA 7, HBD 2, PSA 147.88, QED 0.24
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: UJANRKZKISPIBJ-AVPSYHNVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 545.72, ALogP 4.31, HBA 4, HBD 4, PSA 107.53, QED 0.21