lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCO1
InChIKey: ANDLTDXLDXVFIY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 498.37, ALogP 4.71, HBA 6, HBD 2, PSA 95.92, QED 0.51
Compound (SMILES): COC(=O)[C@]1(Cc2ccccc2)C[C@H]2[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: XGDVWXRVEMQJJH-HYHRRZRMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.71, ALogP 3.89, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)C[C@@H]2[C@@H](NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: XGDVWXRVEMQJJH-QTLXSIBASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.71, ALogP 3.89, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)[C@](Cc3ccccc3)(C(N)=O)C[C@H]12
InChIKey: COAJVURUXJGOLB-ZQIYOYMASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.69, ALogP 3.2, HBA 5, HBD 4, PSA 146.62, QED 0.31
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1cccc(OCCCCCc3cccnc3)c1)c1ccc(F)cc21
InChIKey: IQLGXPIWWVPPBC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested for thromboxane antagonist potency (pA2) against U 44619 induced platelet aggregation using human platelet rich plasma
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 500.61, ALogP 6.91, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): CN(CCN(C)C(=N)N)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: UGACPOVJDYQPKA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.44, ALogP 4.15, HBA 5, HBD 4, PSA 127.44, QED 0.24
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCN1
InChIKey: LKRLIBXSIGYTGP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.39, ALogP 4.28, HBA 6, HBD 3, PSA 98.72, QED 0.47
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1Cl
InChIKey: MEMSOGHDJLMQDL-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.47, ALogP 6.69, HBA 3, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2ccccc2N2CCCCC2)cc1
InChIKey: YSYIYNTYMCIWFT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 545.47, ALogP 7.55, HBA 4, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2cccc(CC(=O)Nc3ccccc3)c2)cc1
InChIKey: PTPAVGJDAIPHMA-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.46, ALogP 3.39, HBA 4, HBD 2, PSA 100.54, QED 0.62
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2cccc(CC(=O)NCc3ccccc3)c2)cc1
InChIKey: HTTLRXCCCGCBPS-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.49, ALogP 3.07, HBA 4, HBD 2, PSA 100.54, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)[C@@](CC(=O)O)(C(=O)[C@H](N)Cc3ccccc3)C[C@H]12
InChIKey: SFYFAXOLSVDJLP-PDAVHJDBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.76, ALogP 3.08, HBA 7, HBD 5, PSA 183.92, QED 0.2
Compound (SMILES): CCCCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: MFYPOSMFHGOLGC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 496.66, ALogP 5.7, HBA 5, HBD 3, PSA 104.01, QED 0.21
Compound (SMILES): CCc1cc(/C=C\c2nc3ccccc3o2)c(O)nc1C
InChIKey: BFGKJNDOSZZLHA-HJWRWDBZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 280.33, ALogP 3.97, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): CCc1cc(CCc2nc3c(F)ccc(F)c3o2)c(S)nc1C
InChIKey: QGTBEOWAAMLRRE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 334.39, ALogP 4.45, HBA 4, HBD 1, PSA 38.92, QED 0.72
Compound (SMILES): CCc1cc(CCc2nc3cccc(F)c3o2)c(O)nc1C
InChIKey: SKROTKCZEQBLNS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 300.33, ALogP 3.72, HBA 4, HBD 1, PSA 59.15, QED 0.8
Compound (SMILES): CCCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: WDTMGYFXSKDXFB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 482.63, ALogP 5.31, HBA 5, HBD 3, PSA 104.01, QED 0.25
Compound (SMILES): CCCN1C[C@H](CC#N)C[C@@H]2c3cccc(O)c3CC[C@H]21
InChIKey: VNNRJJRWTQEDPL-KBRIMQKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Low binding affinity for dopamine D-2 receptor from bovine anterior pituitary membrane, using radioligand [3H]spiroperidol in bovine anterior pituitary membranes
Measurement: Ki = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 284.4, ALogP 3.44, HBA 3, HBD 1, PSA 47.26, QED 0.92
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C2CC2)nc1OCCCNS(=O)(=O)c1cccs1
InChIKey: BCRJIIJVFJJYRD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 672.85, ALogP 6.06, HBA 10, HBD 2, PSA 145.81, QED 0.15
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: GWBCKOWLDKFIHO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 591.71, ALogP 3.79, HBA 10, HBD 2, PSA 158.7, QED 0.26
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(C2CC2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: DVFAKRYNGZKIPA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 617.73, ALogP 4.08, HBA 11, HBD 2, PSA 158.7, QED 0.21
Compound (SMILES): CC(C)C(NC(=O)CN1CCc2c([nH]c3c(C(=O)O)cccc23)C1=O)C(=O)C(F)(F)F
InChIKey: GDDHWJRVOJSAHA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.39, ALogP 2.14, HBA 4, HBD 3, PSA 119.57, QED 0.64
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c3ccccc3nc-2c1O)C(=O)C(F)(F)F
InChIKey: QPFLJGQQATWAHY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.37, ALogP 3.12, HBA 5, HBD 2, PSA 84.22, QED 0.7
Compound (SMILES): CCn1cnc2c(Nc3cccc(OC)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: JPRFEHTWEJOGRM-JKSUJKDBSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 381.48, ALogP 3.28, HBA 8, HBD 3, PSA 102.91, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(-c5ccccc5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: CAGZIBHOJDZLGX-WUSDWFAZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 636.86, ALogP 7.69, HBA 5, HBD 1, PSA 61.6, QED 0.17
Compound (SMILES): CCn1nc(Cc2ccc(-c3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: FQDAIOFBLYFMHL-DCLZWXHWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 622.83, ALogP 7.3, HBA 5, HBD 1, PSA 61.6, QED 0.19
Compound (SMILES): CCn1nc(Cc2ccc(C(C)(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: JQPRDWQRAAFLTI-AUFCLJJTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 616.87, ALogP 7.32, HBA 5, HBD 1, PSA 61.6, QED 0.27
Compound (SMILES): CCn1nc(Cc2ccc(OCc3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: OHJXUFLNJCDPTF-ARESMVSKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 666.88, ALogP 7.61, HBA 6, HBD 1, PSA 70.83, QED 0.17
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OCc5ccccc5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: HLZAJLBSYWFNOU-BYBKDXPSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 666.88, ALogP 7.61, HBA 6, HBD 1, PSA 70.83, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OCc5ccccc5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: HLZAJLBSYWFNOU-DDEBSJFKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 666.88, ALogP 7.61, HBA 6, HBD 1, PSA 70.83, QED 0.15
Compound (SMILES): CCn1nc(Cc2ccc(C(F)(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: TXDOSWQGMXTMBQ-LEFKNYOOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 628.76, ALogP 7.05, HBA 5, HBD 1, PSA 61.6, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(C(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: FAZPCIDHXLZGET-KLTPPHAJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 628.76, ALogP 7.05, HBA 5, HBD 1, PSA 61.6, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(C(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: FAZPCIDHXLZGET-MQMFKJKRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 628.76, ALogP 7.05, HBA 5, HBD 1, PSA 61.6, QED 0.23
Compound (SMILES): CCn1nc(C)c2nc(Cc3ccccc3)nc(O)c21
InChIKey: GKVZKWIOOOKNMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 268.32, ALogP 2.45, HBA 5, HBD 1, PSA 63.83, QED 0.79
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3cccc(N)c3)nc12
InChIKey: FIFLQRYWYUAGDX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 255.28, ALogP 1.63, HBA 6, HBD 2, PSA 89.85, QED 0.64
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: XRFNWIDKRBAUKH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 285.26, ALogP 1.95, HBA 7, HBD 1, PSA 106.97, QED 0.57
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3ncn(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: FFZUQOPZHWMDIX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 440.55, ALogP 4.36, HBA 5, HBD 3, PSA 104.01, QED 0.32
Compound (SMILES): C#Cc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)c(F)c1)cn2C(=O)N(C)C
InChIKey: GDLNHSUSOZEAOR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 479.52, ALogP 4.62, HBA 6, HBD 0, PSA 73.02, QED 0.28
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@H]1c2ccccc2CC1O)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCCOc1ccccc1
InChIKey: CCKCRQYKVQAXMO-DBBZQJKWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 658.84, ALogP 4.98, HBA 7, HBD 5, PSA 137.35, QED 0.15
Compound (SMILES): CCOc1cccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)c1
InChIKey: RGIPYCSQKBJEOA-KJCODNFBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 604.81, ALogP 6.43, HBA 6, HBD 1, PSA 70.83, QED 0.24
Compound (SMILES): CCn1nc(Cc2cccc3ccccc23)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: WAFABTWJGIOLMS-JYIZODLMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 610.82, ALogP 7.18, HBA 5, HBD 1, PSA 61.6, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cccc5ccccc45)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: JMOOJQQUXGNGBN-ZJYLSAKPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 610.82, ALogP 7.18, HBA 5, HBD 1, PSA 61.6, QED 0.19
Compound (SMILES): CCCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIKey: DKLYXIOKIUWOPO-XKYGAVHWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 632.86, ALogP 7.21, HBA 6, HBD 1, PSA 70.83, QED 0.18
Compound (SMILES): COC(=O)Oc1cccc2c3cc(-c4ccccc4)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(O)c-3nc12
InChIKey: BRWPQCCUELZBCD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 543.5, ALogP 4.93, HBA 8, HBD 2, PSA 119.75, QED 0.25
Compound (SMILES): Cc1nn(C)c2c(O)ncnc12
InChIKey: IBXZYDHNBAILPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 164.17, ALogP 0.38, HBA 5, HBD 1, PSA 63.83, QED 0.61
Compound (SMILES): COC(=O)CCCN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
InChIKey: ZXRXOVXEQHMMRL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 553.71, ALogP 5.05, HBA 7, HBD 3, PSA 124.32, QED 0.15
Compound (SMILES): CCCc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: XQCNJQIHUCCULL-RPBOFIJWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 550.7, ALogP 4.94, HBA 4, HBD 5, PSA 143.21, QED 0.23
Compound (SMILES): CCc1sc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: PAPJDCLJDVFZKU-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 553.73, ALogP 5.29, HBA 5, HBD 4, PSA 127.42, QED 0.27
Compound (SMILES): CCc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: JLFMTEUPFGHXDG-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 537.66, ALogP 4.82, HBA 5, HBD 4, PSA 140.56, QED 0.29
Compound (SMILES): CCc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: OVVQIQYRKKFSCD-RPWUZVMVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 536.68, ALogP 4.55, HBA 4, HBD 5, PSA 143.21, QED 0.26
Compound (SMILES): N=C(N)c1cccc(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)c1
InChIKey: CCLMTIURLCLNKY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 483.58, ALogP 6.36, HBA 4, HBD 4, PSA 113.9, QED 0.16
Compound (SMILES): CCn1cnc2c(Nc3ccc(F)cc3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: DHXKXXSINUXJGW-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.45, ALogP 3.41, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): CC(C)Cc1c(O)c2cccc(Cl)c2[n+]2ccccc12.[Cl-]
InChIKey: WGGLAUGLUQZXLC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Half-Maximal effective concentration of compound required to stimulate of wild type-CFTR activity in the presence of 10 uM Fsk
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 286.78, ALogP 4.14, HBA 1, HBD 1, PSA 24.33, QED 0.56
Compound (SMILES): C#CCOc1nc(-c2cnccn2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: KFNDOUZZWQQGSC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 532.58, ALogP 4.07, HBA 10, HBD 1, PSA 138.31, QED 0.3
Compound (SMILES): N=C(N)c1ccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)cc1
InChIKey: GYUATFLJUUGKLI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 504.38, ALogP 5.84, HBA 4, HBD 4, PSA 120.96, QED 0.19
Compound (SMILES): O=C(CCCNC(=O)CNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCC1CCCN(CC2CCCCC2)C1
InChIKey: MVWIZZHMSROILD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M3
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 636.88, ALogP 5.83, HBA 4, HBD 3, PSA 90.54, QED 0.14
Compound (SMILES): COc1ccc(-n2nc(C#CCN(O)C(=O)c3ccncc3)cc2-c2ccc(C)cc2)cc1
InChIKey: ZCQVKNPBTMNOQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 438.49, ALogP 4.13, HBA 6, HBD 1, PSA 80.48, QED 0.29
Compound (SMILES): CC(=O)CCCCCN
InChIKey: JHYBLGGRROSXDF-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6QHF9
Assay: Inhibition of deacetylation of [acetyl-3H]-N8-Acetylspermidine deacetylase in rat liver
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 129.2, ALogP 1.09, HBA 2, HBD 1, PSA 43.09, QED 0.56
Compound (SMILES): O=C(O[C@H]1C[C@H]2CCC(N2)C1C(=O)O)c1ccccc1
InChIKey: CMYJDRSCSOXYHG-IGJPJIBNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 275.3, ALogP 1.44, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccccc1)N2
InChIKey: JEZUFWYDKGYUCS-IWMBGFJWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 245.32, ALogP 2.08, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(F)cc1)N2
InChIKey: HQXXRDHSJOKBAP-IWMBGFJWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 263.31, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC2CCN(c3ccc(/C=C4\SC(N)=NC4=O)cc3)CC2)ccc1O
InChIKey: UWPVMQHETUQZJP-UUYOSTAYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta 3-adrenergic receptor agonistic activity, evaluated by measurement of cAMP accumulation in CHO cells.
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 531.66, ALogP 1.98, HBA 9, HBD 5, PSA 157.35, QED 0.25
Compound (SMILES): CCC[C@]1(O)CCO[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: BAFUJFOZQTUAIK-TYKILGCBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for binding affinity against HIV protease
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 576.76, ALogP 3.14, HBA 7, HBD 3, PSA 125.4, QED 0.32
Compound (SMILES): C/C(S)=N/[C@@H]1CCCCNC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: HWIHFQSDJBSOLW-WOMNCXHOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against binding of Growth factor receptor bound protein 2 to biotinylated KPFY*VNVEF Peptide by ELISA.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 838.92, ALogP -0.16, HBA 10, HBD 9, PSA 288.02, QED 0.07
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: LEIBQLDKRFRHEP-PMDWNULLSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against binding of Growth factor receptor bound protein 2 to biotinylated KPFY*VNVEF Peptide by ELISA.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 709.69, ALogP -2.05, HBA 9, HBD 8, PSA 275.66, QED 0.14
Compound (SMILES): O=C(O)CCC/C=C\CC1C2CCC(O2)C1CSCCCc1ccccc1
InChIKey: ZWHFCWWJHFZLIA-BHQIHCQQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition of arachidonic acid induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.57, ALogP 5.35, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CC/C=C/CCSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: YDJGESKTURUXSO-BZDQXIRASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition of arachidonic acid induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 352.54, ALogP 5.07, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: ANUZJGPECUPHBW-YLKKEBHKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]naltrindole against Opioid receptor delta 1 of rat brain
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 796.92, ALogP -0.88, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCCN1C(=O)c2ccccc2C1=O
InChIKey: QWQJKUZKWASFCJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 447.5, ALogP 2.7, HBA 8, HBD 2, PSA 133.66, QED 0.38
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(=O)O)cc1
InChIKey: KDPPIOBYUOVMJZ-KBPBESRZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 352.41, ALogP 0.73, HBA 5, HBD 2, PSA 95.94, QED 0.78
Compound (SMILES): O=C(NCCCN1CCCC1=O)C1CC1c1ccc(Sc2ccccc2N2CCCCC2)c(C(F)(F)F)c1
InChIKey: TUIWCAJBTHNBBI-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 545.67, ALogP 6.08, HBA 4, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): O=C1c2ccc(O)c3c2C24CCN(CC5CC5)C1[C@]2(O)CCC(=O)[C@@H]4O3
InChIKey: MLHMRULRADVYER-ZUPWUQBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory binding constant in guinea pig brain homogenate was reported at mu site at a temperature 25 degree Centigrade labeled with [3H](D-Ala2-MePhe4,Gly-ol5)enkephalin(1 nM)
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 355.39, ALogP 1.17, HBA 6, HBD 2, PSA 87.07, QED 0.83
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JKZBIUMNKJTCCD-YBVBUHPZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: The compound was tested in vitro for its inhibitory activity against human urokinase enzyme, activity expressed as IC50
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 450.5, ALogP -1.43, HBA 7, HBD 7, PSA 190.1, QED 0.19
Compound (SMILES): CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: KAZBKWMCUXNJLB-ZQMWXFQRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Binding affinity against plasma membrane from bovine kidney inner medulla
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1042.22
Compound (SMILES): C[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)N(C)C(=O)[C@@H]1CSSCCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: HQCRRAJYUUUANZ-WBNFCJQJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Binding affinity against plasma membrane from bovine kidney inner medulla
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1057.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)O
InChIKey: OCBNGZLUZDGZCF-SSPMZZGBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus NS3 protease
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 647.77, ALogP 2.95, HBA 7, HBD 4, PSA 167.03, QED 0.26
Compound (SMILES): C/N=C(/NC)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: OLGYOUAJYXOHRV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 499.4, ALogP 4.53, HBA 4, HBD 3, PSA 98.72, QED 0.34
Compound (SMILES): COc1ccc(O)c(CCN(C)C)c1
InChIKey: QJJXVGKAMLYOCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic activity against 5-hydroxytryptamine 2B receptor obtained from rat stomach fundus preparation
Measurement: Kd = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 195.26, ALogP 1.5, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)Cc1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1ccccc1
InChIKey: BTZDSENLZFIOIZ-QGZVFWFLSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 437.52, ALogP 3.63, HBA 4, HBD 2, PSA 100.54, QED 0.56
Compound (SMILES): CCc1cc(/C=C/c2nc3ccccc3o2)c(O)nc1C
InChIKey: BFGKJNDOSZZLHA-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 280.33, ALogP 3.97, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): CCc1cc(CNc2nc3ccccc3o2)c(O)nc1C
InChIKey: JOJRZHBMXFTUHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.33, ALogP 3.41, HBA 5, HBD 2, PSA 71.18, QED 0.77
Compound (SMILES): CCC(C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: NYFSQPDQLFFBRA-OLTOQGTGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was measured against 5-hydroxytryptamine 2A receptor by displacement of [3H]- ketanserin by lysergic acid amides
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 323.44, ALogP 2.95, HBA 2, HBD 2, PSA 48.13, QED 0.91
Compound (SMILES): CCn1nc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: GLLOSAKUXNYYDK-YAFDPGIASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 682.73, ALogP 7.67, HBA 5, HBD 1, PSA 61.6, QED 0.22
Compound (SMILES): Cc1nc(O)c(CCc2nc3ccccc3o2)cc1C(N)=O
InChIKey: XWGUJOZMJJFGBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 297.31, ALogP 2.12, HBA 5, HBD 2, PSA 102.24, QED 0.77
Compound (SMILES): Cc1nc(O)c(CCc2nc3ccccc3o2)cc1C#N
InChIKey: SFTCPVSQKOJTMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 279.3, ALogP 2.89, HBA 5, HBD 1, PSA 82.94, QED 0.8
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c3cccc(C(=O)O)c3nc-2c1O)C(=O)C(F)(F)F
InChIKey: PICXFJCJWZQPEA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 437.37, ALogP 2.82, HBA 6, HBD 3, PSA 121.52, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc2c3ccn(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(O)c-3nc2c1
InChIKey: RFTRDVLCLUWLRH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 465.43, ALogP 3.3, HBA 7, HBD 2, PSA 110.52, QED 0.52
Compound (SMILES): O=C(NC(Cc1ccccc1)/C(CCC(=O)N1CCC[C@H]1C(=O)O)=N/O)c1ccccc1
InChIKey: PNJGXGZUEYIKJG-IKXRKXCTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 437.5, ALogP 2.71, HBA 5, HBD 3, PSA 119.3, QED 0.32
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: BEWOOQVZCJXCHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 733.95, ALogP 10, HBA 2, HBD 0, PSA 40.62, QED 0.07
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F
InChIKey: KHBDHGUQOPEDSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 801.06, ALogP 10.74, HBA 2, HBD 0, PSA 40.62, QED 0.05
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(C#N)c3nc-2c1O)C(=O)C(F)(F)F
InChIKey: SNUVFAAECMQWDW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 494.47, ALogP 4.66, HBA 6, HBD 2, PSA 108.01, QED 0.41
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2c1)C(C)C)C(C)C
InChIKey: SVOHWMZXBFVEHY-DQDWUXFNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for HIV-1 protease inhibitory activity against plasmid pET9c-PR expressing HIV-1 protease.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 983.26, ALogP 5.13, HBA 12, HBD 6, PSA 245.66, QED 0.04
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1cccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)C(C)O)n1)C(C)O
InChIKey: FRSAXEPCYIKYSK-PWLMHSIJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for HIV-1 protease inhibitory activity against plasmid pET9c-PR expressing HIV-1 protease.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1262.43
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(C#N)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: QXILTVSZVUBYFU-YFWLMSIWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 585.77, ALogP 5.9, HBA 6, HBD 1, PSA 85.39, QED 0.3
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RRTZPPRZGZMOKX-RUKDGMRJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1490.73
Compound (SMILES): Cc1nn(C)c2c(O)nc(Cc3ccccc3)nc12
InChIKey: ZULLIDNOEFGICT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 254.29, ALogP 1.97, HBA 5, HBD 1, PSA 63.83, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc(O)c3c(n2)c(C)nn3C)cc1
InChIKey: QZRCXHGSQUSAJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 254.29, ALogP 2.35, HBA 5, HBD 1, PSA 63.83, QED 0.72
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3cccc([N+](=O)[O-])c3)nc12
InChIKey: VWZFYHQSMGPIEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 285.26, ALogP 1.95, HBA 7, HBD 1, PSA 106.97, QED 0.57
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)nc(C(C)C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: KGPZQXDFVFKKHK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.63, ALogP 5.49, HBA 5, HBD 3, PSA 104.01, QED 0.25
Compound (SMILES): N=C(N)c1ccc(-n2c3ccccc3c3ccc(OCc4ccc5ccc(C(=N)N)cc5c4)cc32)cc1
InChIKey: ZKXIPVFSRJTIOS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 483.58, ALogP 6.08, HBA 4, HBD 4, PSA 113.9, QED 0.17
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CCCOc1cccc(OCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC)n1
InChIKey: PKVKDLAQJJNPSK-YRCZKMHPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for HIV-1 protease inhibitory activity against plasmid pET9c-PR expressing HIV-1 protease.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 878.08, ALogP 2.1, HBA 13, HBD 6, PSA 258.55, QED 0.05
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(O)CC2)cc1
InChIKey: ZFXIPUDGJMMPJY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 499.4, ALogP 4.85, HBA 5, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): COC(=O)N(O)C(C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1
InChIKey: CKQXIUFNWJAPTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1)
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 425.87, ALogP 4.4, HBA 6, HBD 1, PSA 76.82, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@]3(CCCO3)CCO2)cc1
InChIKey: IHUFLBPRZYZSHR-TYKILGCBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for binding affinity against HIV protease
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 574.74, ALogP 3.16, HBA 7, HBD 2, PSA 114.4, QED 0.4
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3CCSCC3[C@H]12.[Na+]
InChIKey: SLAXPFMAFOOTKA-JZNMYZOISA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The compound was tested for its inhibitory activity towards Class A TEM-1 beta-lactamase from Escherichia coli at 0.3 umol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 251.31, ALogP 1.25, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: XSVWCUOLZFHGBK-PMACEKPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 428.51, ALogP 2.3, HBA 5, HBD 2, PSA 95.94, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(CC3CC3)C[C@H]2C)cc1
InChIKey: IUJRGVLXTDRYRT-QFQXNSOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 5341 nM (pChEMBL 5.269999980926514)
Descriptors: MW 419.61, ALogP 5.43, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CCC(CC)(CC(=O)Nc1cccc(OCc2ccc3ccc(F)cc3n2)c1)C(=O)O
InChIKey: BFNAFTJCDGWFMQ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membrane
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.47, ALogP 5.17, HBA 4, HBD 2, PSA 88.52, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)c(F)c1
InChIKey: CKDCLWJCMBALQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.37, ALogP 3.5, HBA 6, HBD 0, PSA 74.08, QED 0.61