lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1nc2cc3cc(OCCCCc4nnn[nH]4)ccc3[nH]c-2n1
InChIKey: CNYZQAJGKTXFPB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 325.33, ALogP 1.68, HBA 7, HBD 3, PSA 125.49, QED 0.46
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: DTGMIMFTXAKEOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for displacement of [3H]ketanserin from cloned rat 5-hydroxytryptamine 2A receptor in transfected CHO-K1 cells.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 549.05, ALogP 3.18, HBA 7, HBD 3, PSA 133.91, QED 0.24
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: IADKHNLYTDEPGD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 5.309 nM (pChEMBL 8.279999732971191)
Descriptors: MW 376.46, ALogP 5.29, HBA 2, HBD 1, PSA 51.74, QED 0.49
Compound (SMILES): NCCCNC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: DOPUEVHMERWSRG-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 275.31, ALogP -2.35, HBA 6, HBD 5, PSA 174.69, QED 0.1
Compound (SMILES): NCCCCNC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: LHVRSJQNZORMLA-QMMMGPOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 289.34, ALogP -1.95, HBA 6, HBD 5, PSA 174.69, QED 0.1
Compound (SMILES): O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)NC1CCCC1
InChIKey: LBNMGMHTMGRWNZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 354.41, ALogP 2.99, HBA 5, HBD 3, PSA 100.13, QED 0.59
Compound (SMILES): COC(=O)CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: DHHNFBRHDIGAHC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.33, ALogP 2.49, HBA 6, HBD 2, PSA 97.33, QED 0.54
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCOCC3)ccc1C2=O
InChIKey: IUEBZOGANFYKFH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.59, ALogP 1.78, HBA 8, HBD 2, PSA 117.28, QED 0.46
Compound (SMILES): COC(=O)CCCOc1ccc2nc3c(cc2c1)n(C)c(=O)n3C
InChIKey: FLGWVWFWLUEOAA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 > 87500 nM (pChEMBL 4.058000087738037)
Descriptors: MW 329.36, ALogP 1.76, HBA 7, HBD 0, PSA 75.35, QED 0.53
Compound (SMILES): CCOC(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: WLTFYHYANBQXFN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.33, ALogP 2.49, HBA 6, HBD 2, PSA 97.33, QED 0.54
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c(C#N)cccc23)CC1
InChIKey: GLGMQHCDVUTDEG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 490.58, ALogP 3.58, HBA 7, HBD 1, PSA 84.73, QED 0.48
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccccc1
InChIKey: ZWHWLZKIFKWGFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A receptor expressed in CHO-K1 cells.
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 544.63, ALogP 2.53, HBA 8, HBD 3, PSA 143.14, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(NC(=O)N(C[C@@H](O)c2ccc(Cl)c(Cl)c2)C2CC2)cc1
InChIKey: JHEHVQHFEQIHDF-OAQYLSRUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against platelet thrombin receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 478.42, ALogP 5.39, HBA 3, HBD 3, PSA 81.67, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: FJFIWHKWHJRREW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 340.38, ALogP 5.11, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccccc1Cl
InChIKey: KOBODZSCPVRLNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A receptor expressed in CHO-K1 cells.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 579.08, ALogP 3.19, HBA 8, HBD 3, PSA 143.14, QED 0.21
Compound (SMILES): CCCCCCCCCN1C(=O)CC[C@](CC)(c2ccncc2)C1=O
InChIKey: UKFMQDIPIHONSO-OAQYLSRUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.5, ALogP 4.63, HBA 3, HBD 0, PSA 50.27, QED 0.46
Compound (SMILES): CC(=O)OC[C@@]1(C)C2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5ccc[n+]([O-])c5)oc(=O)c4[C@H](O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: LVPMMILGFCTZBA-NCDWUXFWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 599.63, ALogP 2.99, HBA 11, HBD 1, PSA 165.51, QED 0.23
Compound (SMILES): CC(=O)OC[C@@]1(C)C2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5ccc[n+](C)c5)oc(=O)c4[C@H](O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: DMGHSMMQEUIYAK-SDOPBLCESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 598.67, ALogP 3.18, HBA 10, HBD 1, PSA 142.45, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIKey: YGPJDNYAUYRZEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 479.54, ALogP 0.27, HBA 11, HBD 0, PSA 99.01, QED 0.39
Compound (SMILES): CSCCC(NC(=O)C1Cc2ccccc2CN1CC(=O)NCCS)C(=O)O
InChIKey: KRBTUDHWPUQLNH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.58, ALogP 0.78, HBA 6, HBD 4, PSA 98.74, QED 0.41
Compound (SMILES): NCCCNC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: URNXGQJFPYGXFA-QMMMGPOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against recombinant rat nNOS.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 261.33, ALogP -1.87, HBA 6, HBD 5, PSA 157.62, QED 0.1
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GJOCABIDMCKCEG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.31, ALogP 3.5, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c(C)cccc23)CC1
InChIKey: YLYLJPNJSUBEEA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.6, ALogP 4.02, HBA 6, HBD 1, PSA 60.94, QED 0.49
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OCC)[C@H](C)Cc1ccccc1
InChIKey: FDARJXGHNQIFPS-FQQSXUJKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 524.52, ALogP 0.18, HBA 9, HBD 6, PSA 200.28, QED 0.2
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC)[C@H](C)Cc1ccccc1
InChIKey: PLTNSSBYLIUBJR-DGXCGLNLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 510.49, ALogP -0.21, HBA 9, HBD 6, PSA 200.28, QED 0.21
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCCC4CO)ccc2-3)CCCCC1CO.[I-].[I-]
InChIKey: UWPOYTUMMQXDNR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 578.75, ALogP 3.54, HBA 5, HBD 4, PSA 115.73, QED 0.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN(CCSSCCN(CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIKey: TXXSJMWGQZWTQV-ZQWQDMLBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1049.37
Compound (SMILES): O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCOCC1
InChIKey: AXOWWPSGJNHDFB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.38, ALogP 1.79, HBA 6, HBD 2, PSA 100.57, QED 0.68
Compound (SMILES): Cn1c(O)nc2nc3ccc(OCCCC(=O)N4CCCCC4)cc3cc21
InChIKey: NEXQSNFNHKOAMU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 368.44, ALogP 3, HBA 6, HBD 1, PSA 80.48, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C2)cc1
InChIKey: KSLKJFIICOYAEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.36, ALogP 2.97, HBA 3, HBD 0, PSA 51.21, QED 0.88
Compound (SMILES): C=C1CC(c2ccc(S(C)(=O)=O)cc2)=C1c1ccccc1
InChIKey: KGOPIJQFLBPLCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 296.39, ALogP 3.96, HBA 2, HBD 0, PSA 34.14, QED 0.86
Compound (SMILES): CCCC(N)C(=O)O[C@H]1CC2[C@](C)(CC[C@@H]3OC(C)(c4ccccc4)OC[C@@]23C)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
InChIKey: YCNIGXYIMOZCSI-FIEJERCZSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 658.79, ALogP 5.66, HBA 10, HBD 2, PSA 143.34, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCC(Sc5ccccc5)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ZSCYGLKOOQLWEJ-UEXBNONGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 492.99, ALogP 1.67, HBA 11, HBD 4, PSA 128.79, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCC(O)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JKQATMIEYXFKHM-HVMNINKTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.82, ALogP -1.13, HBA 11, HBD 5, PSA 149.02, QED 0.4
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN(CC)CC)ccc1C2=O
InChIKey: UPPKLCJYYBGNGM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 492.62, ALogP 3.8, HBA 6, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cnc2ccccc2c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: ASVLTVMZMRWUDI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 515.58, ALogP 4.5, HBA 6, HBD 1, PSA 60.94, QED 0.42
Compound (SMILES): CC(C)(C)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: GSPONUHXFNXVAX-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 182.27, ALogP 2.16, HBA 2, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): CC(C)(C)OCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: ALSRTXVUQIDLAS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 168.24, ALogP 1.77, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(COCC2CC3CCC2C3)c[nH]1
InChIKey: SVRPPVHOCNHVFL-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki ~ 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 206.29, ALogP 2.36, HBA 2, HBD 1, PSA 37.91, QED 0.82
Compound (SMILES): CN(C(=O)CCCOc1ccc2nc3nc(O)n(C)c3cc2c1)C1CCCCCC1
InChIKey: CVZAAYRCMFKBOJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.52, ALogP 4.17, HBA 6, HBD 1, PSA 80.48, QED 0.49
Compound (SMILES): COc1ccc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)c1
InChIKey: FKVCUFXELJJDFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was evaluated for displacement of [3H]ketanserin from human cloned 5-hydroxytryptamine 2A receptor in transfected CHO-K1 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.45, ALogP 1.73, HBA 6, HBD 2, PSA 96.97, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccccc2C(=O)N(C)C)CC1
InChIKey: QRDKICDWEPUWTK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.52, ALogP 2.99, HBA 5, HBD 0, PSA 45.25, QED 0.64
Compound (SMILES): NC(=O)CN(CCc1ccc(O)cc1)C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNCC(c1ccccc1)c1ccccc1
InChIKey: XIYXIBKKOHEHTJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for binding affinity towards mu-specific opiate receptor from rat brain membrane using [3H]DAMGO
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 622.72, ALogP 3.43, HBA 7, HBD 3, PSA 134.43, QED 0.19
Compound (SMILES): COc1ccc(CN(CC(=O)N(CCc2ccc(O)cc2)CC(N)=O)C(=O)CNCC(c2ccccc2)c2ccccc2)cc1OC
InChIKey: JRHATSONZNINFA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for binding affinity towards mu-specific opiate receptor from rat brain membrane using [3H]DAMGO
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 638.77, ALogP 3.72, HBA 7, HBD 3, PSA 134.43, QED 0.16
Compound (SMILES): CCCCOc1c(OC)cc(C(=O)NCC2(N(C)C)CCCCC2)cc1OC
InChIKey: XDBADXXFMKALJL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human Glycine Transporter type-2
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 392.54, ALogP 3.88, HBA 5, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): CCCC1(CC)Oc2ccccc2-n2cccc2C1=O
InChIKey: RLQYCJQUQPOWFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for Inhibition of HIV-1 RT activity.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 4, HBA 3, HBD 0, PSA 31.23, QED 0.84
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1
InChIKey: YFHYXENKDUPFSL-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 524.99, ALogP 0.36, HBA 12, HBD 4, PSA 162.93, QED 0.33
Compound (SMILES): CN(C(=O)CCCCOc1ccc2nc3nc(O)n(C)c3cc2c1)C1CCCCCC1
InChIKey: NAPKHDRXTZVUOK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.55, ALogP 4.56, HBA 6, HBD 1, PSA 80.48, QED 0.44
Compound (SMILES): CN(C(=O)CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCCC1
InChIKey: PTEGEICPLYKICS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.52, ALogP 4.5, HBA 5, HBD 2, PSA 91.34, QED 0.44
Compound (SMILES): CN(C(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCCC1
InChIKey: HWFONEMQJJUUCU-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.49, ALogP 4.11, HBA 5, HBD 2, PSA 91.34, QED 0.48
Compound (SMILES): COC(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: QJCPQIHEKQJMJL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.3, ALogP 2.1, HBA 6, HBD 2, PSA 97.33, QED 0.55
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): CN(C)C(=O)c1cnc2c(Cl)cccc2c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: GCDVKULSRAUNGQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 550.03, ALogP 5.16, HBA 6, HBD 1, PSA 60.94, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(C)=O)C(C)C
InChIKey: XDFMLVUOLHYMMT-WXOSOQMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The compound was tested for its inhibitory activity against IL-1 beta converting enzyme
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.56, ALogP -0.37, HBA 7, HBD 6, PSA 191, QED 0.21
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(COCCCC2CCCCC2)c[nH]1
InChIKey: WUJSZHXSRHXYKW-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki >= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 222.33, ALogP 3.29, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(COCC2CCCCC2)c[nH]1
InChIKey: AGWNYLHKXCLPEY-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 194.28, ALogP 2.51, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): Cc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: PLJCELRWRGZCMC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.52, ALogP 2.72, HBA 5, HBD 1, PSA 51.71, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)cccc2C(=O)N(C)C)CC1
InChIKey: ADBSINZYBRTZMT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 410.56, ALogP 3.33, HBA 5, HBD 1, PSA 48.05, QED 0.68
Compound (SMILES): CCC1Oc2ccccc2-n2cccc2C1=O
InChIKey: LNOPTPVUFDCREE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for Inhibition of HIV-1 RT activity.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.83, HBA 3, HBD 0, PSA 31.23, QED 0.75
Compound (SMILES): CC(=O)OCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: GBJXTGWQJMSSQA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 301.3, ALogP 2.1, HBA 6, HBD 2, PSA 97.33, QED 0.55
Compound (SMILES): CC(=O)OCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: IYFJFKYCOWHMMW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 287.28, ALogP 1.71, HBA 6, HBD 2, PSA 97.33, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc(CC)nc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QXXZCEYQOMDEBC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Binding affinity against angiotensin II receptor from rat liver
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 429.48, ALogP 3.67, HBA 8, HBD 2, PSA 118.57, QED 0.41
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C(C(/C)=C/C(=O)O)\c2cccc(C(=O)O)c2)C(C)(C)CCC1
InChIKey: XKKDQOHDTASHCE-KZEPKJRYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Compound was evaluated for inhibition of human platelet phospholipase A2 (HP-PLA2).
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.55, ALogP 6.83, HBA 2, HBD 2, PSA 74.6, QED 0.37
Compound (SMILES): O=C(COCCCc1c[nH]cn1)c1cccc([N+](=O)[O-])c1.O=C(O)/C=C\C(=O)O
InChIKey: OMOOUWVPAXEIFM-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 289.29, ALogP 2.15, HBA 5, HBD 1, PSA 98.12, QED 0.35
Compound (SMILES): Nc1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: XAMIWMNJLLTESP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 311.39, ALogP 4.99, HBA 2, HBD 2, PSA 54.7, QED 0.52
Compound (SMILES): CCCCO[C@H]1CC2[C@](C)(CC[C@H](OC(C)=O)[C@@]2(C)COC(C)=O)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
InChIKey: BZHMYRBIIJFXJV-XMCGVFKOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 597.71, ALogP 5.01, HBA 10, HBD 1, PSA 134.39, QED 0.33
Compound (SMILES): CCCO[C@H]1CC2[C@](C)(CC[C@H](OC(C)=O)[C@@]2(C)COC(C)=O)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
InChIKey: XXHIBWMVAQUFEJ-SDOPBLCESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 583.68, ALogP 4.62, HBA 10, HBD 1, PSA 134.39, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C23)[C@]1(C)COCC(C)C
InChIKey: MURAPWFLNLVIKJ-XMCGVFKOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 597.71, ALogP 4.86, HBA 10, HBD 1, PSA 134.39, QED 0.44
Compound (SMILES): O=C(CC/N=C(\S)Nc1ccc(Cl)cn1)c1c(F)cccc1F
InChIKey: JAWVBARHNLTQNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 355.8, ALogP 3.98, HBA 3, HBD 2, PSA 54.35, QED 0.37
Compound (SMILES): CC(=O)CCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: MGXSYJIKZNITEV-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 196.25, ALogP 1.34, HBA 3, HBD 1, PSA 54.98, QED 0.67
Compound (SMILES): N#CCCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: JRVJYOOEECGSCY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 179.22, ALogP 1.27, HBA 3, HBD 1, PSA 61.7, QED 0.67
Compound (SMILES): Cc1cccc(Nc2ccnc(SCC(=O)O)n2)c1C
InChIKey: BFQXQPITYSYKRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.36, ALogP 3.01, HBA 5, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](O)[C@H](C)Cc1ccccc1
InChIKey: YQJGFEMAMZRZOE-FGICSGBJSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 648.7, ALogP 2.31, HBA 10, HBD 6, PSA 217.35, QED 0.09
Compound (SMILES): CCCC(N)C(=O)O[C@H]1CC2[C@](C)(CC[C@@H]3OC(c4ccccc4)OC[C@@]23C)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
InChIKey: CLWKFAZQUOWPKF-MEUUISDFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 644.77, ALogP 5.48, HBA 10, HBD 2, PSA 143.34, QED 0.33
Compound (SMILES): CCCC(N)C(=O)O[C@H]1CC2[C@](C)(CC[C@@H]3OC4(CCCCC4)OC[C@@]23C)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
InChIKey: ROPBDLZCVLFSRF-SXGRAWJWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 636.79, ALogP 5.44, HBA 10, HBD 2, PSA 143.34, QED 0.41
Compound (SMILES): CC(=O)OCCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: XVSYNPSLGKTSJP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 315.33, ALogP 2.49, HBA 6, HBD 2, PSA 97.33, QED 0.54
Compound (SMILES): CCOCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: BJHINFNFMZFKMO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 273.29, ALogP 2.18, HBA 5, HBD 2, PSA 80.26, QED 0.7
Compound (SMILES): COc1cc(C(=O)NCC2(N(C)C)CCCCC2)cc(OC)c1OC
InChIKey: NNDUKDSRPKXWMA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 350.46, ALogP 2.71, HBA 5, HBD 1, PSA 60.03, QED 0.82
Compound (SMILES): CCOc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: SLAOOBQSXPGAMQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 411.55, ALogP 2.81, HBA 6, HBD 1, PSA 60.94, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2O)CC1
InChIKey: KWUUDOTZWFVZLU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.5, ALogP 2.11, HBA 6, HBD 2, PSA 71.94, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCOCC5)cc(C)nc34)c2Cl)cn1
InChIKey: HRGOUVFDVLOJOI-XYOKQWHBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 677.59, ALogP 5.41, HBA 8, HBD 2, PSA 125.99, QED 0.21
Compound (SMILES): CCc1cccc(NC(=N)N(C)c2cccc(CC)c2)c1
InChIKey: XOUNMBBCBFFCKF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 281.4, ALogP 4.29, HBA 1, HBD 2, PSA 39.12, QED 0.65
Compound (SMILES): Cc1cccc(NC(=N)N(C)c2cccc(C)c2)c1
InChIKey: QIUXCFFYACEZHJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 253.35, ALogP 3.79, HBA 1, HBD 2, PSA 39.12, QED 0.63
Compound (SMILES): Cc1ccccc1NC(=N)N(C)c1ccccc1C
InChIKey: FDEHMIBVXKPWOT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.35, ALogP 3.79, HBA 1, HBD 2, PSA 39.12, QED 0.63
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C(N)=O
InChIKey: PAHCIPUHHRNMSE-IUCAKERBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 346.39, ALogP -2.71, HBA 7, HBD 6, PSA 217.78, QED 0.07
Compound (SMILES): O=C(O)CN(C(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: MVXMVUXKUBBNTQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 426.47, ALogP 3.17, HBA 6, HBD 3, PSA 128.64, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](N)CS)C(=O)O
InChIKey: JFSBDKASCAKCDV-MUGJNUQGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Human farnesyl transferase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.71, ALogP 1, HBA 7, HBD 4, PSA 133.04, QED 0.32
Compound (SMILES): CCC1CCCC[N+]1(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+]3(C)CCCCC3CC)ccc1-2.[I-].[I-]
InChIKey: NLIACGJTKFHWQX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 574.81, ALogP 6.37, HBA 3, HBD 2, PSA 75.27, QED 0.28
Compound (SMILES): CC1CC[N+](C)(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCC(C)CC4)ccc2-3)CC1.[I-].[I-]
InChIKey: VOBSGNDNUBNHKJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 546.76, ALogP 5.31, HBA 3, HBD 2, PSA 75.27, QED 0.38
Compound (SMILES): CC1CCCC[N+]1(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+]3(C)CCCCC3C)ccc1-2.[I-].[I-]
InChIKey: ASIMLMHUGWBLNP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 546.76, ALogP 5.59, HBA 3, HBD 2, PSA 75.27, QED 0.36
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN(CCSSCCN(CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)OC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: VLTMHLGLKWKVPE-YKKXUYLKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1077.42
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCSSCCNCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)OC
InChIKey: XNTDJLMXTVVPLQ-CUPIEXAXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 877.19, ALogP 2.28, HBA 14, HBD 4, PSA 175.48, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCSSCCNCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)O)C(=O)O
InChIKey: JZSBUEWWLNHSPY-YDPTYEFTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 849.14, ALogP 2.1, HBA 12, HBD 6, PSA 197.48, QED 0.07
Compound (SMILES): CN(C)C(=O)c1cccnc1N1CCC(NCCOc2ccccc2OCC(F)(F)F)CC1
InChIKey: LIKJINLMRISDIC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 466.5, ALogP 3.36, HBA 6, HBD 1, PSA 66.93, QED 0.57
Compound (SMILES): COc1cc(C)ccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: RBZNDRICDVCJAH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 411.55, ALogP 2.72, HBA 6, HBD 1, PSA 60.94, QED 0.67
Compound (SMILES): O=C(CC/N=C(\S)Nc1ccc(Br)cn1)c1cc(F)ccc1F
InChIKey: LBMPVNZCFRFQOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 400.25, ALogP 4.09, HBA 3, HBD 2, PSA 54.35, QED 0.34
Compound (SMILES): O=C(CC/N=C(\S)Nc1ccc(Br)cn1)c1ccc(F)cc1
InChIKey: XIDVTNDDDXQJCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.26, ALogP 3.95, HBA 3, HBD 2, PSA 54.35, QED 0.36
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCCCC2CCCCC2)c[nH]1
InChIKey: PHLAUXMJSLZSKC-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 250.39, ALogP 3.72, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): CCCCOc1c(OC)cc(C(=O)NCC2(N(C)CC)CCCCC2)cc1OC
InChIKey: IRIDNGWJABOOER-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human Glycine Transporter type-2
Measurement: IC50 = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 406.57, ALogP 4.27, HBA 5, HBD 1, PSA 60.03, QED 0.56
Compound (SMILES): CCCCCN1C(=O)CC[C@](CC)(c2ccncc2)C1=O
InChIKey: FCSXXRSPBWTXQA-QGZVFWFLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 288.39, ALogP 3.07, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): CCCCOc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1
InChIKey: JFXCAMOZHZSKFS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human Glycine Transporter type-2
Measurement: IC50 = 2816 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.49, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCCCOc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1OC
InChIKey: ICSVAMXCVUOODF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human Glycine Transporter type-2
Measurement: IC50 = 2563 nM (pChEMBL 5.590000152587891)
Descriptors: MW 362.51, ALogP 3.87, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2C#N)CC1
InChIKey: MMUHZWIMYVCCMO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.51, ALogP 2.28, HBA 6, HBD 1, PSA 75.5, QED 0.73
Compound (SMILES): CCCCCC[C@]1(c2ccncc2)CCC(=O)NC1=O
InChIKey: OMXBJJLSIPHZKY-MRXNPFEDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 274.36, ALogP 2.73, HBA 3, HBD 1, PSA 59.06, QED 0.64
Compound (SMILES): CCCCCCCC[C@]1(c2ccncc2)CCC(=O)NC1=O
InChIKey: MXNNUYDUWHPTRU-GOSISDBHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.42, ALogP 3.51, HBA 3, HBD 1, PSA 59.06, QED 0.59
Compound (SMILES): CC[C@]1(c2ccncc2)CCC(=O)N(C)C1=O
InChIKey: OARDVZKLHOPQIH-CYBMUJFWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 232.28, ALogP 1.51, HBA 3, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN(CCS)C(=O)OC(C)(C)C
InChIKey: FDWRMUBMGJGPGF-PMACEKPBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.72, ALogP 2.52, HBA 8, HBD 2, PSA 105.25, QED 0.35
Compound (SMILES): c1ccc(CN2CCN(c3cccc4[nH]cnc34)CC2)cc1
InChIKey: ZNBOBGDGUIWKPE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 in rat striatal membranes for high agonist state using [3H]quinpirole
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 292.39, ALogP 2.89, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
InChIKey: PSWUORNVMIRUSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 in rat striatal membranes for high agonist state using [3H]quinpirole
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 360.38, ALogP 3.9, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): Cc1ccc(N2CCN(CCCNc3ncccc3C(=O)N(C)C)CC2)c(-n2cccc2)c1
InChIKey: GVUBVHFFBZGMLV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 446.6, ALogP 3.51, HBA 6, HBD 1, PSA 56.64, QED 0.54
Compound (SMILES): CCOC(=O)CN(C(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: KGPRGRZUQMYFDW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.53, ALogP 3.65, HBA 7, HBD 2, PSA 117.64, QED 0.37
Compound (SMILES): Cn1cnc2c(NCc3ccccc3N)nc(NCC(N)=O)nc21
InChIKey: KPXFLAJORSPEJC-UHFFFAOYSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Mus musculus
UniProt: P49891
Assay: Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 326.36, ALogP 0.45, HBA 8, HBD 4, PSA 136.77, QED 0.48
Compound (SMILES): COc1cccc(C(=O)CC/N=C(\S)Nc2ccc(Br)cn2)c1
InChIKey: KGSGQUHHARGKHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.29, ALogP 3.82, HBA 4, HBD 2, PSA 63.58, QED 0.34
Compound (SMILES): O=C(NCCC(=O)c1ccccc1F)Nc1ccc(Br)cn1
InChIKey: ZXZVCBMMKZOPKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 366.19, ALogP 3.38, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc([C@H]2COC(=O)[C@@H]2c2ccccc2)cc1
InChIKey: PHCFUFKRCHEUTJ-HZPDHXFCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for its inhibitory activity against COX- 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.38, ALogP 2.51, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): CCCCCCCCN1C(=O)CC[C@](CC)(c2ccncc2)C1=O
InChIKey: OORIPAIYDLQOTG-HXUWFJFHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.47, ALogP 4.24, HBA 3, HBD 0, PSA 50.27, QED 0.5
Compound (SMILES): O=S(=O)(NCCc1ccccc1)Nc1cncc(Cl)c1
InChIKey: XBBPKOJBZRQTLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.79, ALogP 2.22, HBA 3, HBD 2, PSA 71.09, QED 0.86