lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1
InChIKey: JSVKMSWJZVKEGB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]L-689,560 binding to Glycine site of NMDA receptor of rat cortical membranes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 377.23, ALogP 4.74, HBA 2, HBD 3, PSA 82.19, QED 0.6
Compound (SMILES): OC(CN(Cc1cccc(-c2ncccn2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: NDUFBAFKYUNQEQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 465.48, ALogP 5.87, HBA 5, HBD 1, PSA 58.48, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1Cl
InChIKey: PDFZJRGNDMKUMR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.81, ALogP 4.34, HBA 3, HBD 0, PSA 39.07, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1
InChIKey: KBOCYHULFFBIFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 5.12, HBA 3, HBD 0, PSA 39.07, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1
InChIKey: OOIAJZODZXSESF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.4, ALogP 4.08, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): COC(=O)[C@@H](/C=C/[C@H](CC(C)C)NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
InChIKey: XMYMUHOXTXIOOE-WIHMTQGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for inhibitory activity against human kidney renin
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 863.06, ALogP 6.5, HBA 8, HBD 5, PSA 172.16, QED 0.06
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)C(C)(C)C)c1=O
InChIKey: PIXJAZSEHYMHES-SLHYTYBUSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 524.62, ALogP 2.49, HBA 7, HBD 3, PSA 149.59, QED 0.29
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)C2SCCS2)c1=O
InChIKey: VWZTWMQQIUUEMI-MMTLXRNNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 572.71, ALogP 2.25, HBA 9, HBD 3, PSA 149.59, QED 0.24
Compound (SMILES): CS(=O)(=O)c1cccc(-n2cccc2-c2ccc(F)cc2)c1
InChIKey: SHSQJSQIWXMDFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.37, ALogP 3.69, HBA 3, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): C1=C(c2ccccc2)CCN(CCCCc2c[nH]c3ccccc23)C1
InChIKey: AACJICLCLVMZKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 330.48, ALogP 5.28, HBA 1, HBD 1, PSA 19.03, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: DUEHBNYPDIDYLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.39, ALogP 4.13, HBA 3, HBD 0, PSA 39.07, QED 0.71
Compound (SMILES): Cc1c(CC(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: KKKZOKQDFWCLMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.42, ALogP 5.1, HBA 3, HBD 0, PSA 39.07, QED 0.56
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: KSNUCNRMDYJBKT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards Vasopressin V1a receptor in human liver
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.55, ALogP 3.18, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): COC(=O)C1(C(=O)OC)c2ccc(Cl)cc2N[C@H]1C(=O)O
InChIKey: VXZJIZLQVZWRTK-VIFPVBQESA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]L-689,560 binding to Glycine site of NMDA receptor of rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.69, ALogP 0.8, HBA 6, HBD 2, PSA 101.93, QED 0.63
Compound (SMILES): O=C(O)C[C@@H]1c2ccc(Cl)cc2N[C@H]1C(=O)O
InChIKey: ZKRBOEYIRAGXPP-GMSGAONNSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]L-689,560 binding to Glycine site of NMDA receptor of rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.66, ALogP 1.78, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1CO
InChIKey: IEHZBYZQBUCXKR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]L-689,560 binding to Glycine site of NMDA receptor of rat cortical membranes
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 225.63, ALogP 2.01, HBA 2, HBD 3, PSA 73.32, QED 0.73
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCN(c3ccccc3C)CC2)c2ccc(C)cc2)cc1
InChIKey: XDIYJVCTGIMGBN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.65, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: XNYMOOHZPFZFJE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 503.41, ALogP 6.65, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): Nc1ccc(CNC(=O)CCc2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)cc1
InChIKey: XIEYXBCPGNJAGC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]L-689,560 binding to Glycine site of NMDA receptor of rat cortical membranes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.27, ALogP 4, HBA 3, HBD 4, PSA 108.21, QED 0.46
Compound (SMILES): CCOc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: HRWJIDJGKLAPHP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.45, ALogP 5.81, HBA 4, HBD 1, PSA 41.93, QED 0.46
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(COc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)cc2)O[C@@H]1c1ccccc1O
InChIKey: WSZBMZHOKZQCKV-LWGVXQQTSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 677.79, ALogP 8.66, HBA 7, HBD 3, PSA 135.41, QED 0.07
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2ccccc2)P(=O)(O)CC2(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)CCCC2)cc1
InChIKey: DDPRVUSBUYNRTG-XZWHSSHBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig lungs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 631.67, ALogP 5.12, HBA 5, HBD 5, PSA 157.82, QED 0.13
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1)c1ccccc1
InChIKey: YPQATGVTBACMJM-URLMMPGGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig lungs
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 601.64, ALogP 5.11, HBA 4, HBD 5, PSA 148.59, QED 0.14
Compound (SMILES): CC(C)(C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1
InChIKey: NMYFMFHWCASDQV-IZZNHLLZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig lungs
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 581.65, ALogP 4.84, HBA 4, HBD 5, PSA 148.59, QED 0.2
Compound (SMILES): Cc1c(C(Oc2cccc(Cl)c2)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: ICWULWVOGVGCFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.96, ALogP 7.33, HBA 4, HBD 0, PSA 48.3, QED 0.24
Compound (SMILES): N=C(N)c1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: FACNOXIVXQYGTJ-RNPORBBMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 718.86, ALogP 2.97, HBA 8, HBD 6, PSA 223.5, QED 0.18
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCNCC5)CC4)CCC3)CC2)cc1
InChIKey: BCYMMXPTRFITIK-QRRGNZNSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin in human mast cells
Measurement: Ki = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 696.89, ALogP 3.49, HBA 8, HBD 5, PSA 182.42, QED 0.19
Compound (SMILES): Nc1n[nH]c(-c2ccncc2)n1
InChIKey: PHYOJNNPPUPKEA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 161.17, ALogP 0.45, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)O[C@@H]1c1ccccc1O
InChIKey: BFUUPYRAKUGCJG-WRFQMKDASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 571.67, ALogP 7.08, HBA 6, HBD 3, PSA 126.18, QED 0.14
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(OCCOc3cc(C(=O)O)ccc3OCCn3ccnc3)cc2)O[C@@H]1c1ccccc1O
InChIKey: QRKNGOQXWVGSHX-UMRUFFLZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 658.7, ALogP 6.04, HBA 10, HBD 3, PSA 158.8, QED 0.09
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(COc3cccc(/C(=C\CCCCC(=O)O)c4cccnc4)c3)cc2)O[C@@H]1c1ccccc1O
InChIKey: UMBQWNSJEWISAJ-MQVAFMCZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 677.79, ALogP 8.66, HBA 7, HBD 3, PSA 135.41, QED 0.07
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc(C(F)(F)F)c1F
InChIKey: ATSHVDRMGVTRMT-AJTFRIOCSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 665.54, ALogP 4.64, HBA 6, HBD 2, PSA 90.98, QED 0.27
Compound (SMILES): Cc1c(Cl)cccc1CNC(=O)C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O
InChIKey: IULWOQFNJWUIBL-UFHPHHKVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 628.02, ALogP 4.44, HBA 6, HBD 2, PSA 90.98, QED 0.36
Compound (SMILES): Cc1cccc(CNC(=O)C[C@H]2S[C@H](c3ccc(Cl)cc3Cl)N(CC(=O)NCCCN3CCOCC3)C2=O)c1C
InChIKey: KLSPPLPVUSPEIE-VAVYLYDRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 607.6, ALogP 4.1, HBA 6, HBD 2, PSA 90.98, QED 0.37
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc(Cl)c1Cl
InChIKey: SJYSRFHCHGIKLP-AJTFRIOCSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 648.44, ALogP 4.79, HBA 6, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCN(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: CQRJIWLCJUYMPE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.62, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: BPHHNXJPFPEJOF-GPTZEZBUSA-J
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition recombinant human biotin-labeled MIF binding to recombinant human soluble CD47 receptor (73 to 232 residues) preincubated for 30 mins
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 904.89, ALogP 6.07, HBA 18, HBD 8, PSA 377.88, QED 0.04
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccn3)CC2)c2ccc(C)cc2)cc1
InChIKey: IMPIFDDTYWWFKQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.63, ALogP 4.89, HBA 4, HBD 1, PSA 69.02, QED 0.48
Compound (SMILES): OC(CN(Cc1cccc(-c2ccncc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: OVFRVDPIVQNLSL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP mediated transfer of [3H]cholesteryl ester from HDL to LDL
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 464.49, ALogP 6.47, HBA 4, HBD 1, PSA 45.59, QED 0.32
Compound (SMILES): C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: WQLVFSAGQJTQCK-VKROHFNGSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 414.63, ALogP 5.71, HBA 3, HBD 1, PSA 38.69, QED 0.52
Compound (SMILES): OC(CN(Cc1cccc(-c2cccnc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: LBLCHOZXIUXGRU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP mediated transfer of [3H]cholesteryl ester from HDL to LDL
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 464.49, ALogP 6.47, HBA 4, HBD 1, PSA 45.59, QED 0.32
Compound (SMILES): OC(CN(Cc1cccc(-c2ccccc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: MGMFJYCNNUVIPK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP mediated transfer of [3H]cholesteryl ester from HDL to LDL
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 463.5, ALogP 7.08, HBA 3, HBD 1, PSA 32.7, QED 0.3
Compound (SMILES): CCCCCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: XNBVIEGDQYIRRA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-1.
Measurement: Ki = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 343.45, ALogP 2.7, HBA 5, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCCC5CCNCC5)CC4)CCC3)CC2)cc1
InChIKey: BRRSLQARCPISGS-MEKGRNQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin in human mast cells
Measurement: Ki = 31900 nM (pChEMBL 4.5)
Descriptors: MW 695.91, ALogP 4.09, HBA 8, HBD 4, PSA 170.39, QED 0.21
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(C)=O)c1=O
InChIKey: RPECBPLEENPLHX-FKGBQFQVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 482.54, ALogP 1.46, HBA 7, HBD 3, PSA 149.59, QED 0.31
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C)CC2)c2ccc(C)cc2)cc1
InChIKey: FSTGDSJHLKDASP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 479.67, ALogP 5.81, HBA 3, HBD 1, PSA 56.13, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1
InChIKey: URPXTLNLVMBKIM-LOSJGSFVSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig lungs
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 539.57, ALogP 3.82, HBA 4, HBD 5, PSA 148.59, QED 0.23
Compound (SMILES): OC(CN(Cc1cccc(-c2cccs2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: ICFMDJMXVHQANS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP mediated transfer of [3H]cholesteryl ester from HDL to LDL
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 469.53, ALogP 7.14, HBA 4, HBD 1, PSA 32.7, QED 0.3
Compound (SMILES): CCOC(=O)C1CCCC(C(CC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: MACBSAQGLFHSQT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-1.
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 413.49, ALogP 2.1, HBA 7, HBD 2, PSA 119, QED 0.38
Compound (SMILES): CSCC[C@H](N)C(=O)O
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.21, ALogP 0.15, HBA 3, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): COC(=O)Nc1nc2cc([S+]([O-])c3ccccc3)ccc2[nH]1
InChIKey: BEZZFPOZAYTVHN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.35, ALogP 2.91, HBA 4, HBD 2, PSA 90.07, QED 0.73
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: GKNMEOYLZHYYGW-GJZGRUSLSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig lungs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.37, ALogP 1.38, HBA 3, HBD 6, PSA 151.75, QED 0.35
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(NC(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: BYQFZIDMWZQLEL-RNPORBBMSA-N
Target: Tryptase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRR2
Assay: Dissociation constant of compound was evaluated from its IC50 against tryptase at different concentrations
Measurement: Kd = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 748.89, ALogP 3.02, HBA 8, HBD 8, PSA 247.56, QED 0.14
Compound (SMILES): CCOC(=O)Cc1nc2c(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3C)cccc2n1C
InChIKey: VINVEDIMERRNIY-NBVRZTHBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 625.73, ALogP 4.03, HBA 8, HBD 2, PSA 131.86, QED 0.18
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(COC)n4C)c2C)cc1
InChIKey: XEKXLZMTJOGXDK-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 583.69, ALogP 4.07, HBA 7, HBD 2, PSA 114.79, QED 0.26
Compound (SMILES): CCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: MEWZJCJSOWUGOM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.52, ALogP 4.23, HBA 5, HBD 2, PSA 71.42, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: IOOPRDTXOWLHHO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.61, ALogP 4.47, HBA 6, HBD 2, PSA 101.93, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)C2CCCCC2)cc1
InChIKey: NATAMMXFTCDJKF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-1.
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.43, ALogP 2.31, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): NC(=O)Cc1cc(Oc2ccccc2)nc2ccc(O)cc12
InChIKey: DFRSBNRKEGKTDF-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibitory activity against secretory Phospholipase A2 (s-PLA2) of Naja naja
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.76, HBA 4, HBD 2, PSA 85.44, QED 0.77
Compound (SMILES): COc1ccc2nc(Oc3ccccc3)cc(C(N)=O)c2c1
InChIKey: UCWABKUTBJBPCK-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibitory activity against secretory Phospholipase A2 (s-PLA2) of Naja naja
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 3.13, HBA 4, HBD 1, PSA 74.44, QED 0.8
Compound (SMILES): OB(O)O
InChIKey: KGBXLFKZBHKPEV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 61.83
Compound (SMILES): COc1cc(-c2oc3c(OC)cc(CCCO)cc3c2C=O)ccc1O
InChIKey: PHJUPBDWRVMJQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Agonistic activity against adenosine A1 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.37, ALogP 3.56, HBA 6, HBD 2, PSA 89.13, QED 0.63
Compound (SMILES): Cc1cc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cnc1N
InChIKey: LDQBZZLUBKWRFO-CMDGGOBGSA-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 334.42, ALogP 3.14, HBA 4, HBD 1, PSA 64.15, QED 0.75
Compound (SMILES): COc1cc(/C=N/c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: BFUXYRJXGFNLEW-WOJGMQOQSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1B1
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 301.34, ALogP 3.47, HBA 5, HBD 0, PSA 49.28, QED 0.77
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(OC)cc2OC)c1
InChIKey: MEYNLPQFSDKAAL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes epressing human cytochrome P450 1A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 317.34, ALogP 2.97, HBA 5, HBD 1, PSA 66.02, QED 0.89
Compound (SMILES): COc1cc(/C=C/c2cccs2)cc(OC)c1
InChIKey: URRYDXXEGGXDQJ-AATRIKPKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes epressing human cytochrome P450 1A1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 246.33, ALogP 3.94, HBA 3, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ZIHRXQGOGSXZRF-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 315.39, ALogP 1.92, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccccc2)cc1
InChIKey: SZVMBGCUMABOMY-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 335.38, ALogP 2.11, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccccc2)cc1OC
InChIKey: PLJQSRJZKINNOL-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 365.41, ALogP 2.11, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(CCOc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)cc2)O[C@@H]1c1ccccc1O
InChIKey: CYLNUDJRNOPMBL-CDHABOQKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 691.82, ALogP 8.7, HBA 7, HBD 3, PSA 135.41, QED 0.07
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cccc(COc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)c2)O[C@@H]1c1ccccc1O
InChIKey: ONMMXKXXAUYKAY-MQVAFMCZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 677.79, ALogP 8.66, HBA 7, HBD 3, PSA 135.41, QED 0.07
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: HUZHVMMUEFXPIC-OXCMXQHTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 610.61, ALogP 3.53, HBA 8, HBD 3, PSA 158.82, QED 0.19
Compound (SMILES): CS(=O)(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1
InChIKey: NDJGPSWSERIEPY-QGBCWPEESA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig lungs
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 837.93, ALogP 4.81, HBA 8, HBD 7, PSA 233.09, QED 0.04
Compound (SMILES): O=C(CN1C(=O)[C@@H](CC(=O)N[C@@H]2CCc3ccccc32)S[C@@H]1c1ccc(Cl)cc1Cl)NCCCN1CCOCC1
InChIKey: NGJYGTURUWPVEZ-ITLAICGJSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 605.59, ALogP 3.97, HBA 6, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)cc2F)cc(OC)c1
InChIKey: DBEAGEQUAIXDEA-SNAWJCMRSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes epressing human cytochrome P450 1A1
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 288.32, ALogP 4.02, HBA 3, HBD 0, PSA 27.69, QED 0.78
Compound (SMILES): COc1cc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1
InChIKey: PYSIIZCKWCWZPP-VOTSOKGWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes epressing human cytochrome P450 1A1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: BEZRXKMOKQLKQE-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 463.63, ALogP 5.79, HBA 5, HBD 2, PSA 71.42, QED 0.31
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cc(-c3ccc(OC)cc3)nc2C)cccc1N(C)C
InChIKey: WKPWXRIKPSERBM-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 493.65, ALogP 5.71, HBA 6, HBD 2, PSA 80.65, QED 0.3
Compound (SMILES): C[C@H](O)[C@@H](CCCc1ccccc1)n1cnc2c(N)ncnc21
InChIKey: KTRFRUCNFHFSAF-GXTWGEPZSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was evaluated for inhibition of calf intestinal mucosa adenosine deaminase (ADA)
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 311.39, ALogP 2.35, HBA 6, HBD 2, PSA 89.85, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)CN(C)C(=O)c2ccccc2)cc1OC1CCCC1
InChIKey: QFRQMCKTBBVNQA-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 2.83, HBA 7, HBD 2, PSA 122.24, QED 0.39
Compound (SMILES): CN1CCN(c2nc(-c3cccs3)cc(-c3cccs3)n2)CC1
InChIKey: SMHGSXDLJAVPBU-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 342.49, ALogP 3.69, HBA 6, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): Cc1cc(-c2ccoc2)nc(N2CCN(C)CC2)n1
InChIKey: ATACEPLTGPMHEN-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 258.32, ALogP 1.8, HBA 5, HBD 0, PSA 45.4, QED 0.82
Compound (SMILES): COc1cc(/C=C/c2ccoc2)cc(OC)c1
InChIKey: UUOXVOMLPNADJK-ONEGZZNKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes epressing human cytochrome P450 1A1
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 230.26, ALogP 3.47, HBA 3, HBD 0, PSA 31.6, QED 0.81
Compound (SMILES): C=C1CN2CCC[C@H](NCc3ccccc3OC)[C@@]2(c2ccccc2)C1
InChIKey: KDUXHHKTTUZCSP-GOTSBHOMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was carried out with NK 1 receptors from U-373MG human astrocytoma cell line
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 348.49, ALogP 4.1, HBA 3, HBD 1, PSA 24.5, QED 0.82
Compound (SMILES): Cc1ccc(C[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)cc1
InChIKey: BHZLBHHOPOAOSL-WCQYABFASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was evaluated for inhibition of calf intestinal mucosa adenosine deaminase (ADA)
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 297.36, ALogP 1.88, HBA 6, HBD 2, PSA 89.85, QED 0.77
Compound (SMILES): Cc1ccccc1CCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: GLTLCSYYROAISP-DZGCQCFKSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was evaluated for inhibition of calf intestinal mucosa adenosine deaminase (ADA)
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 325.42, ALogP 2.66, HBA 6, HBD 2, PSA 89.85, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCN(C)C(=O)c2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: NEQBRWOTAUTWCX-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 504.61, ALogP 3.22, HBA 7, HBD 2, PSA 122.24, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCOC(=O)N(C)c2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: KDMOASCHWTZIML-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 520.6, ALogP 3.72, HBA 8, HBD 2, PSA 131.47, QED 0.34
Compound (SMILES): CN1CCN(c2nccc(-c3ccoc3)n2)CC1
InChIKey: JZNIYXGDZLXMPV-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 244.3, ALogP 1.49, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCC(=O)N(C)c2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: HTLIQNNZGMWTCP-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 518.63, ALogP 3.89, HBA 7, HBD 2, PSA 122.24, QED 0.32
Compound (SMILES): CN1CCN(c2nc(-c3ccoc3)cc(-c3ccco3)n2)CC1
InChIKey: AKMGJJTVIPHEOZ-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 310.36, ALogP 2.75, HBA 6, HBD 0, PSA 58.54, QED 0.74
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CCCC(Cc3cccc(F)c3)C2)c1
InChIKey: HLHXMMQPQUWWII-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 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 394.49, ALogP 4.16, HBA 3, HBD 2, PSA 68.16, QED 0.69
Compound (SMILES): COc1c(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: ZENLKSOEGFDYPR-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 432.37, ALogP 4.25, HBA 5, HBD 0, PSA 61.19, QED 0.58
Compound (SMILES): Cc1cc(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: QFKFDESGBPKPPL-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 399.37, ALogP 3.65, HBA 4, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): Cc1cc(Cl)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: REDAATULTWUFNX-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 415.82, ALogP 4.17, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): CCCC/C(=N\O)c1csc(S(N)(=O)=O)c1
InChIKey: YPGNVZASBIJDAP-DHZHZOJOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Activity against human carbonic anhydrase II
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 262.36, ALogP 1.76, HBA 5, HBD 2, PSA 92.75, QED 0.48
Compound (SMILES): CCCCC(O[Si](C)(C)C(C)(C)C)c1csc(S(N)(=O)=O)c1
InChIKey: RZGPGKVZRUOYFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Activity against human carbonic anhydrase II
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.62
Compound (SMILES): Oc1cccnc1O
InChIKey: GGOZGYRTNQBSSA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 111.1, ALogP 0.49, HBA 3, HBD 2, PSA 53.35, QED 0.51
Compound (SMILES): CN1CCN(c2nccc(-c3ccccc3)n2)CC1
InChIKey: QHOBPFOGFURKFZ-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 = 2095 nM (pChEMBL 5.679999828338623)
Descriptors: MW 254.34, ALogP 1.9, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): CN1CCN(c2nc(-c3ccoc3)cc(-c3ccoc3)n2)CC1
InChIKey: CUMRTMUEBSGUNS-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 310.36, ALogP 2.75, HBA 6, HBD 0, PSA 58.54, QED 0.74
Compound (SMILES): COc1cccc(OC)c1OCCNCC1CC(c2ccccc2)c2ccccc2C1=O
InChIKey: UZPNDQMXOWZSMG-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 = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 431.53, ALogP 4.71, HBA 5, HBD 1, PSA 56.79, QED 0.5
Compound (SMILES): COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccccc1)C(C)=O
InChIKey: ZDEIAFJLFFATFK-AREMUKBSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 511.62, ALogP 4.92, HBA 4, HBD 2, PSA 91.5, QED 0.26
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CSc1ccccn1)C(C)=O
InChIKey: HUSFNZORCKCZQT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 502.64, ALogP 4.44, HBA 5, HBD 2, PSA 87.32, QED 0.3
Compound (SMILES): COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O
InChIKey: CVXJAPZTZWLRBP-MUUNZHRXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 559.76, ALogP 4.2, HBA 5, HBD 2, PSA 80.91, QED 0.37
Compound (SMILES): COc1c(Cl)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: VJSAEWIULVXARB-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 465.28, ALogP 5.28, HBA 5, HBD 0, PSA 61.19, QED 0.53
Compound (SMILES): CSc1ccc(C2=C3c4ccccc4CCC3OC2=O)cc1
InChIKey: SXTSFBHTDSDNGL-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 308.4, ALogP 4.19, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CCCOc1ccccc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1
InChIKey: BALGSLLJFIYKHS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 326.4, ALogP 3.29, HBA 5, HBD 1, PSA 72.8, QED 0.75
Compound (SMILES): CCCSc1ccccc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: XVEYMYLVVYMSTG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.41, ALogP 3.13, HBA 5, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): CCN1c2ncccc2-c2nccn2-c2ccc(OC)nc21
InChIKey: NFDCRGXMKWFGHX-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 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 293.33, ALogP 2.81, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): Cc1ccnc2c1-n1ccnc1-c1cccnc1N2C1CC1
InChIKey: ILLGZSYGKUYLSQ-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 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 289.34, ALogP 3.25, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): CCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: PPXVURQJPIDTTG-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 435.57, ALogP 5.01, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: ZQKYJYUHIBOEHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine receptor 1A
Measurement: Ki = 0.06761 nM (pChEMBL 10.170000076293945)
Descriptors: MW 423.51, ALogP 4.33, HBA 6, HBD 1, PSA 58.18, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(F)cc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: BFUXXUCYXDKBGL-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 370.34, ALogP 2.1, HBA 7, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: JSUGTZOUOKXRQN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.52, ALogP 4.49, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: JXTQWHXHDNHUMI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.51, ALogP 4.3, HBA 3, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): CCCOc1ccccc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: XFZDJYGPYBLGNO-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 312.37, ALogP 2.9, HBA 5, HBD 1, PSA 72.8, QED 0.79