lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1c2ncccc2-c2ncc(C)n2-c2ccc(N3CC=CCC3)nc21
InChIKey: HBDCMWURQYTLBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 358.45, ALogP 3.88, HBA 6, HBD 0, PSA 50.08, QED 0.65
Compound (SMILES): CCN1c2ncccc2-c2ncc(C)n2-c2ccc(N(C)C)nc21
InChIKey: AEQDHFYUFMXEAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 320.4, ALogP 3.18, HBA 6, HBD 0, PSA 50.08, QED 0.73
Compound (SMILES): CCCCCC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: JJZDMZHYPPAQNX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.58, ALogP 5.6, HBA 5, HBD 1, PSA 59.39, QED 0.38
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: CZOTZWJSMLDBSH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.6, ALogP 5.4, HBA 5, HBD 2, PSA 71.42, QED 0.36
Compound (SMILES): Cc1cccc2c(CN(C)C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)c(C)n(C)c12
InChIKey: RBOIMOUDCYEGGN-DHZHZOJOSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibitory activity against Enoyl-ACP reductase FabI in Staphylococcus aureus
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.5, ALogP 3.75, HBA 4, HBD 1, PSA 67.23, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC
InChIKey: KRFIIEPIJNLUBA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 2.5, HBA 7, HBD 2, PSA 122.24, QED 0.42
Compound (SMILES): CN1CCN(c2nc(-c3ccoc3)cc(-c3cccs3)n2)CC1
InChIKey: VSIVIIUELCIWFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor of rat brain cortex
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 326.43, ALogP 3.22, HBA 6, HBD 0, PSA 45.4, QED 0.74
Compound (SMILES): CN(C)c1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NC(C)(C)C
InChIKey: PIZKWMLQOPEHGM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 435.57, ALogP 5.01, HBA 5, HBD 2, PSA 71.42, QED 0.49
Compound (SMILES): CCCCCNC(=O)N(C)c1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: QGDAAIPGJQYTCF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.63, ALogP 5.42, HBA 5, HBD 1, PSA 62.63, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc(-c2cccc(OC)c2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: SSWGMDXEHBHBHE-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.38, ALogP 1.97, HBA 8, HBD 1, PSA 110.72, QED 0.6
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(OC)cc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: QRVJINBBPOWTHS-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.38, ALogP 1.97, HBA 8, HBD 1, PSA 110.72, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)NCCCN2CCCC(Cc3ccccc3)C2)c1
InChIKey: QHRGJOOBZYAGCN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 381.52, ALogP 4.16, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Br
InChIKey: JCWJHMWNMPFPCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 476.27, ALogP 3.98, HBA 5, HBD 1, PSA 87.21, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: MTVAVVIWMMYFTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.82, ALogP 3.87, HBA 5, HBD 1, PSA 87.21, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: DLAUXCWQDZHKLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.37, ALogP 3.35, HBA 5, HBD 1, PSA 87.21, QED 0.66
Compound (SMILES): CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2
InChIKey: VAZMNDXVXVUKFY-JXMROGBWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibitory activity against Enoyl-ACP reductase FabI in Staphylococcus aureus
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.44, ALogP 3.13, HBA 4, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)c2ccccc2n1C
InChIKey: PVNPCRMKZHRPEV-DHZHZOJOSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibitory activity against Enoyl-ACP reductase FabI in Staphylococcus aureus
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.47, ALogP 3.44, HBA 4, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: XEFQLINVKFYRCS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 289.55, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC1CCCC1
InChIKey: GSXKMMPZFVRZAU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.67, ALogP 4.2, HBA 7, HBD 2, PSA 122.24, QED 0.32
Compound (SMILES): CN1CCN(c2nccc(-c3ccco3)n2)CC1
InChIKey: AFRJNNKMRAFXSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor of rat brain cortex
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 244.3, ALogP 1.49, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): CN1CCN(c2nccc(-c3cccs3)n2)CC1
InChIKey: WPXMLPNYJADRES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor of rat brain cortex
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 260.37, ALogP 1.96, HBA 5, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): CCCc1c2c(c(O)c3c(=O)cc(C(=O)O)oc13)CCCC2
InChIKey: VFFTVZUIDYJUQS-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 302.33, ALogP 3.03, HBA 4, HBD 2, PSA 87.74, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccccc2)CC(=O)NO)cc1OC
InChIKey: LZROMIIQKWLGFK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.46, ALogP 2.37, HBA 6, HBD 2, PSA 101.93, QED 0.5
Compound (SMILES): C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: WTYYPLSFICPDGL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.31, ALogP -0.96, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)C1=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC1CC2
InChIKey: KCJMUDJRPFAATN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.43, ALogP 3.18, HBA 4, HBD 0, PSA 60.44, QED 0.78
Compound (SMILES): CSc1ccc(C2=C3c4cc(C)ccc4CCC3(O)OC2=O)cc1
InChIKey: LIYDQWDBNPWLMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 338.43, ALogP 3.82, HBA 4, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1cccc(Cl)c1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: PMNQILMCRCQLEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.84, ALogP 4.92, HBA 4, HBD 0, PSA 51.96, QED 0.61
Compound (SMILES): CCCOc1ccc(NC(C)=O)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: SCJNHFXNFYISNU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 355.4, ALogP 2.38, HBA 6, HBD 2, PSA 101.9, QED 0.73
Compound (SMILES): CCCOc1ccc(NS(C)(=O)=O)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: ZHVARZCYBQDTHQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.48, ALogP 2.28, HBA 7, HBD 2, PSA 118.97, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(C(F)(F)F)nc1NN1C(=O)C=C(C)C1=O
InChIKey: JWIIKHRJOUQCQG-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.25, ALogP 1.31, HBA 7, HBD 1, PSA 101.49, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCN2C(=O)c3ccccc3C2=O)CC(=O)NO)cc1OC1CCCC1
InChIKey: FGYNRNOOSHCFPR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.6, ALogP 3.13, HBA 8, HBD 2, PSA 139.31, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC
InChIKey: ALKGLLLPQJKCRV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.58, ALogP 2.89, HBA 7, HBD 2, PSA 122.24, QED 0.39
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3)cc(-c3ccoc3)n2)CC1
InChIKey: UQWHVDPVOKMRDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor of rat brain cortex
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 320.4, ALogP 3.16, HBA 5, HBD 0, PSA 45.4, QED 0.74
Compound (SMILES): CCCCCNC(=O)Nc1c(N(C)C)ccc(C)c1OCCCn1cnc(-c2ccccc2)c1
InChIKey: FEPXBGTVAGOACR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.63, ALogP 5.71, HBA 5, HBD 2, PSA 71.42, QED 0.34
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(OCCCC2CO2)cc1)NC(=O)c1ccccc1
InChIKey: AAWQVLLVZGKUOR-LBAQZLPGSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 397.47, ALogP 3.15, HBA 5, HBD 1, PSA 77.16, QED 0.36
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: HCAWPGARWVBULJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)CC(=O)NO)cc1OC
InChIKey: WDJVSROJMOYUQL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1), fibroblast collagenase.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.52, ALogP 3.15, HBA 6, HBD 2, PSA 101.93, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccc3c(c2)OCO3)CC(=O)NO)cc1OC
InChIKey: QXMYNGZVAQOGPB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.52, ALogP 2.88, HBA 8, HBD 2, PSA 120.39, QED 0.3
Compound (SMILES): COC1=C[C@]23C[C@H](C[C@H](c4ccc5c(c4)OCO5)[C@H]2C)OC3=CC1=O
InChIKey: SXHVHWXETMBKPP-KXXATPMCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant matrix metalloprotease-3 (Stromelysin) at 10 uM
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 340.38, ALogP 3.31, HBA 5, HBD 0, PSA 53.99, QED 0.83
Compound (SMILES): CCOC(=O)c1cnc(C(=O)c2ccco2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: DSYPQICAGKUAFT-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.32, ALogP 1.12, HBA 9, HBD 1, PSA 131.7, QED 0.45
Compound (SMILES): CCCOc1ccc(-c2csc(C)n2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: LPYZDKJBLZOXSN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 395.49, ALogP 3.85, HBA 7, HBD 1, PSA 85.69, QED 0.55
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1Cc1ccccc1
InChIKey: ONMIMCVGCGOVHM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity tested against isolated Rat Prostate Alpha-1A adrenergic receptor
Measurement: Kd = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 407.51, ALogP 4.34, HBA 5, HBD 1, PSA 48.95, QED 0.45
Compound (SMILES): CCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1
InChIKey: URQYGZHYLQIBIU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.48, ALogP 2.85, HBA 6, HBD 2, PSA 101.93, QED 0.5
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccc(OC)cc3)c2)cccc1N(C)C
InChIKey: FETJCLFYGUTKOI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 479.63, ALogP 5.41, HBA 6, HBD 2, PSA 80.65, QED 0.32
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2nnc(-c3ccccc3)n2)cccc1N(C)C
InChIKey: KURZETMTYGSFCT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.58, ALogP 4.19, HBA 7, HBD 2, PSA 97.2, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCc2ccccc2)CC(=O)NO)cc1OC
InChIKey: YFSKDXWVNPXSTG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 2.76, HBA 6, HBD 2, PSA 101.93, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: RDXNYSSQQZEEJF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.55, ALogP 3.69, HBA 6, HBD 2, PSA 101.93, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc(-c2cc3ccccc3s2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: DHUYKFJRTOWJRA-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.44, ALogP 3.18, HBA 8, HBD 1, PSA 101.49, QED 0.51
Compound (SMILES): Cc1cc(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: MEAMLMDMYOLDGW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.38, ALogP 4.41, HBA 4, HBD 0, PSA 51.96, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIKey: DLSZETGYSLQFMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 394.42, ALogP 4.58, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(F)c(F)c2)cc1
InChIKey: NWVGCEQIXKQQPS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.34, ALogP 4.24, HBA 4, HBD 0, PSA 51.96, QED 0.62
Compound (SMILES): CCCCc1nc2ccn(Cc3ccccc3C(=O)O)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LPJUWRWABYMZFP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against AT1 receptor in the presence of 0.01% BSA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 559.63, ALogP 5.18, HBA 8, HBD 2, PSA 131.58, QED 0.24
Compound (SMILES): CCCCc1nc2ccn(Cc3ccccc3C(=O)OCC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SEDHRMXNXHQPIV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against AT1 receptor in the presence of 0.01% BSA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 587.68, ALogP 5.66, HBA 9, HBD 1, PSA 120.58, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccc(OC(C)C)cc2)cc1
InChIKey: ILHVRYPRZRUQCQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-1.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.46, ALogP 2.89, HBA 6, HBD 2, PSA 101.93, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: YIASDUXALBOMQY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-1.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 3.9, HBA 6, HBD 2, PSA 101.93, QED 0.42
Compound (SMILES): COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccc(C)cc1
InChIKey: UNHGFWKSHHCRHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonistic affinity tested against isolated human cloned alpha-1d adrenoceptor subtype
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 435.52, ALogP 4.56, HBA 6, HBD 1, PSA 58.18, QED 0.5
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)ncnc1N(C)C
InChIKey: GJZBXZYBMAYHRE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 465.6, ALogP 4.5, HBA 7, HBD 2, PSA 97.2, QED 0.38
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccc(OC)cc3)c2)c(Br)cc(Br)c1N(C)C
InChIKey: NDHLGVPBOLIMQN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 637.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.2
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(C)c2-c2ccccc2)cccc1N(C)C
InChIKey: CVMNIXDUMPWJQL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 463.63, ALogP 5.71, HBA 5, HBD 2, PSA 71.42, QED 0.34
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccc(CCCC)cc3)c2)cccc1N(C)C
InChIKey: KGLIRNVBEZUXJQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 505.71, ALogP 6.74, HBA 5, HBD 2, PSA 71.42, QED 0.22
Compound (SMILES): O=C1C=CC(=O)c2c(O)cccc21
InChIKey: KQPYUDDGWXQXHS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 174.16, ALogP 1.33, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2ccnc2-c2ccccc2)cccc1N(C)C
InChIKey: DMCPUDAATOTVFE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 449.6, ALogP 5.4, HBA 5, HBD 2, PSA 71.42, QED 0.36
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCN2CCC(c3ccccc3)CC2)cccc1N(C)C
InChIKey: NDOWHJVXVUAWQD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 466.67, ALogP 5.71, HBA 4, HBD 2, PSA 56.84, QED 0.39
Compound (SMILES): CCCCCN(C)C(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: BQUFBLKXHOGXFE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 463.63, ALogP 5.74, HBA 5, HBD 1, PSA 62.63, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: RIZFWOPNUQFLEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.84, ALogP 3.9, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): Cc1cc(Cl)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: LHCKWZHVMBWHKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.84, ALogP 4.92, HBA 4, HBD 0, PSA 51.96, QED 0.61
Compound (SMILES): CCCOc1ccc(N)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: HXPURCXUTVJMPO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.36, ALogP 2, HBA 6, HBD 2, PSA 98.82, QED 0.72
Compound (SMILES): CCCOc1ccc(-c2nccs2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: WVNAOGQEBKSVSD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.46, ALogP 3.54, HBA 7, HBD 1, PSA 85.69, QED 0.57
Compound (SMILES): CCCOc1ccc(-c2ccc(C)s2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: RUHZMCKGVNYCMP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.5, ALogP 4.46, HBA 6, HBD 1, PSA 72.8, QED 0.54
Compound (SMILES): CCCCCNC(=O)Nc1cc(OCCCn2cnc(-c3ccccc3)c2C)ccc1N(C)C
InChIKey: CXZWCIQHJJIWSH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 463.63, ALogP 5.71, HBA 5, HBD 2, PSA 71.42, QED 0.34
Compound (SMILES): CCCCCCNc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: GWNGILGEXQCQQI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.6, ALogP 6.08, HBA 5, HBD 1, PSA 42.32, QED 0.34
Compound (SMILES): CN(C)C1=CC(=O)c2c(O)cccc2C1=O
InChIKey: XJRCOSNBWVFEFJ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 217.22, ALogP 1.22, HBA 4, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC)C(=O)NCc2ccccc2)c1
InChIKey: CERYXSCNSXHXDY-GWTOPCPNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity against Beta-secretase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 607.74, ALogP 5.66, HBA 4, HBD 3, PSA 98.74, QED 0.2
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC)C(=O)N[C@H]2C[C@@H](OC)C[C@@H](OC)C2)c1
InChIKey: PELCHZGPMNNYHX-HMHRWXBJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity against Beta-secretase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 659.81, ALogP 5.04, HBA 6, HBD 3, PSA 117.2, QED 0.22
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCN2CCN(c3ccccc3)CC2)cccc1N(C)C
InChIKey: WCEUIQJKUJZNNO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 467.66, ALogP 4.66, HBA 5, HBD 2, PSA 60.08, QED 0.44
Compound (SMILES): CCCOc1ccc(-c2nc(C)cs2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: KXNVHENJOJLCLG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 395.49, ALogP 3.85, HBA 7, HBD 1, PSA 85.69, QED 0.55
Compound (SMILES): CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
InChIKey: SSEBTPPFLLCUMN-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.37, ALogP 3.42, HBA 3, HBD 2, PSA 45.4, QED 0.89
Compound (SMILES): CC(=O)OCCC(C)C
InChIKey: MLFHJEHSLIIPHL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 130.19, ALogP 1.6, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(Cl)s2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: CRDXILZNMTVNLW-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.82, ALogP 2.68, HBA 8, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC)C(=O)NCCCCC(=O)O)c1
InChIKey: ZKWKVFUBEDCLBE-MGONOCMRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity against Beta-secretase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 617.73, ALogP 4.72, HBA 5, HBD 4, PSA 136.04, QED 0.17
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2)cc1
InChIKey: GWMFOHRUWPDLIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.36, ALogP 3.96, HBA 4, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): CSc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: GWQZLZXJGKCWTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.9, ALogP 5.34, HBA 5, HBD 0, PSA 51.96, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: VXMHCTQEVQJYCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.83, ALogP 4.62, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): Cc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)ccc1F
InChIKey: KSVRGMHIRVZLOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 398.38, ALogP 4.41, HBA 4, HBD 0, PSA 51.96, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: XOMNQOPLQKUSOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.84, ALogP 4.92, HBA 4, HBD 0, PSA 51.96, QED 0.61
Compound (SMILES): CNc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: AYXIMYXGBUQQHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 429.85, ALogP 4.66, HBA 5, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): CN(C)c1c(Cl)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: LXAQAMCLZSMHIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.32, ALogP 5.33, HBA 5, HBD 0, PSA 55.2, QED 0.51
Compound (SMILES): COc1cc(C)c(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIKey: JVSXXYYJAUHHFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 424.44, ALogP 4.59, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(C(F)(F)F)c(N)c1=O
InChIKey: TWTMIGUXBOJVCY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin in human plasma
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 369.35, ALogP 1.36, HBA 6, HBD 3, PSA 116.03, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)CC(=O)NO)cc1
InChIKey: UDXFDWQRRZOFEH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1), fibroblast collagenase.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.49, ALogP 3.15, HBA 5, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccccc2)CC(=O)NO)cc1
InChIKey: FCCDGLDMUDUABZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1), fibroblast collagenase.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.44, ALogP 2.37, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](SSc2ccc([N+](=O)[O-])cn2)CCC3C1C5
InChIKey: RAEKUJQUZFRYFZ-LGAANGJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H][D-Ser2,Leu5]enkephalin-Thr ([3H]DSLET) from Opioid receptor delta 1 in rat brain
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 457.58, ALogP 4.17, HBA 8, HBD 1, PSA 88.73, QED 0.42
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Activation of KCNQ2 (unknown origin) expressed in CHO cells at 10 uM after 10 mins by atomic absorption spectrophotometry-based Rb+ flow assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): CC[C@]1(C(=O)NC(C)COc2ccccc2)C(C)C1(Cl)Cl
InChIKey: IHMYHDMFLZNJLA-KOHJWAIASA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 330.26, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC[C@]1(C(=O)NCCOc2ccccc2)C(C)C1(Cl)Cl
InChIKey: ZULQIVOAZCXRKE-SBXXRYSUSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 316.23, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CC[C@]1(C(=O)N[C@H](C)COc2cc(F)ccc2F)C(C)C1(Cl)Cl
InChIKey: MPBOAHOSHQCIGL-XWSNTYHUSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 366.24, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(C(=O)N(C)C)cc54)c3=O)C[C@@H]21
InChIKey: YPFGPDZKQYRMBT-LAUBAEHRSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 518.64, ALogP 3.28, HBA 7, HBD 1, PSA 87.64, QED 0.44
Compound (SMILES): C[C@H](COc1ccc(F)cc1)NC(=O)C(C#N)C(C)(C)C
InChIKey: QMFJMSKRWORECV-YNODCEANSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 292.35, ALogP 2.9, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): c1ccc(CCCNc2ncnc3ccccc23)cc1
InChIKey: OAPMCZLOWYUSSD-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: The inhibitory activity (Ki) of the deprotonated compound was measured against scytalone dehydratase at pH 9.8
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 263.34, ALogP 3.67, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc([N+](=O)[O-])cc54)c3=O)C[C@@H]21
InChIKey: AWELRFDLBAVQSC-IFXJQAMLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 8.49 nM (pChEMBL 8.069999694824219)
Descriptors: MW 492.56, ALogP 3.48, HBA 8, HBD 1, PSA 110.47, QED 0.34
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1C(=O)N[C@@H](CCCN=C(N)N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: OBUOQQGAOGKDBP-RAWSOWQXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 502.47
Compound (SMILES): CCCCCCc1ccc2c(c1OC(=O)OCCCC)C(=O)c1c(OC(=O)OCCCC)cccc1C2=O
InChIKey: FHUKHJJQKRNEAN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 524.61, ALogP 7.22, HBA 8, HBD 0, PSA 105.2, QED 0.13
Compound (SMILES): CCCCOC(=O)Oc1cccc2c1C(=O)c1c(OC(=O)OCCCC)cc(C)cc1C2=O
InChIKey: SDTJSAWZIVGESX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 454.48, ALogP 5.4, HBA 8, HBD 0, PSA 105.2, QED 0.25
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: AHQZELTWZVBLCX-ZBJMMJAPSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 99.7 nM (pChEMBL 7)
Descriptors: MW 618.26, ALogP 9.52, HBA 5, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): CN1CCN(C)C(c2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIKey: SLAYQEHIFVRKNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 305.43, ALogP 3.75, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2C2CNCCO2)cc1
InChIKey: VCPWSWCLJDFHBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.36, ALogP 3.5, HBA 2, HBD 2, PSA 37.05, QED 0.75
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3cc(C(F)(F)F)ccc3s2)c1
InChIKey: FIUBJSMGGBIFMN-MGUPHCMFSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 625.78, ALogP 9.37, HBA 5, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(C)cc54)c3=O)C[C@@H]21
InChIKey: ZVEGISGGPKQZEM-OXJNMPFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 461.59, ALogP 3.88, HBA 6, HBD 1, PSA 67.33, QED 0.5
Compound (SMILES): CCC(N)P(=O)(O)O
InChIKey: DELJNDWGTWHHFA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 139.09, ALogP -0.14, HBA 2, HBD 3, PSA 83.55, QED 0.46
Compound (SMILES): Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1
InChIKey: ALIVLIRXIXMMMU-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.46, ALogP 1.31, HBA 7, HBD 4, PSA 165.58, QED 0.37
Compound (SMILES): CCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: SJEBAWHUJDUKQK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.27, ALogP 3.02, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): COc1cccc2c1CCC1CN(CCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC21
InChIKey: JSVIAXKQDMQOAP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 461.59, ALogP 3.97, HBA 6, HBD 1, PSA 67.33, QED 0.49
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cc(C(N)=O)ccc54)c3=O)C[C@@H]21
InChIKey: PAECRPIUSNYFKV-HNAYVOBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 490.59, ALogP 2.67, HBA 7, HBD 2, PSA 110.42, QED 0.45
Compound (SMILES): CC(C)C[C@@H](N)P(=O)(O)O
InChIKey: HGCAUCAWEADMPM-YFKPBYRVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 167.15, ALogP 0.49, HBA 2, HBD 3, PSA 83.55, QED 0.53
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cc(C#N)ccc54)c3=O)C[C@@H]21
InChIKey: BEGSWXFCPNJFKG-OXJNMPFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 472.57, ALogP 3.45, HBA 7, HBD 1, PSA 91.12, QED 0.49
Compound (SMILES): CC(CC(F)(F)F)c1csc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)n1
InChIKey: HMYDQFIFEYRCEM-PPYVWOIESA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 617.8, ALogP 9.26, HBA 5, HBD 2, PSA 70.42, QED 0.19
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc1
InChIKey: KAUNIQRDKRGOCV-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.48, ALogP 1.31, HBA 7, HBD 4, PSA 165.58, QED 0.31
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38