lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCc1ccc(NC(=O)c2cccc3ccccc23)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1
InChIKey: WNMARUWLAHRRPY-PMERELPUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 611.7, ALogP 4.98, HBA 7, HBD 3, PSA 143.8, QED 0.15
Compound (SMILES): CCCCc1ncc(NC(=O)c2cccc3ccccc23)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1
InChIKey: QUFRCDGMMIYCSG-VWLOTQADSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 584.63, ALogP 3.6, HBA 8, HBD 3, PSA 156.69, QED 0.2
Compound (SMILES): CCCc1ccc2c(c1CCC)CC(N(CCC)CCC)CO2
InChIKey: PEAWJJNSSBDZJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 317.52, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)ON4C(=O)CCC4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: NPCYZVFLXAHEOX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 483.48, ALogP 1.36, HBA 10, HBD 1, PSA 145.59, QED 0.45
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(C(C)(C)O)cccc23)c1C
InChIKey: FPDLWGFTGWKPLJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 360.44, ALogP 3.47, HBA 5, HBD 2, PSA 92.43, QED 0.74
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
InChIKey: HWKROQUZSKPIKQ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): O=C1Nc2cccc3c2[C@]1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
InChIKey: JBQOYPLKTTXLSQ-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CHO cells
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 386.54, ALogP 5.17, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cc(F)cc(F)c3)n2C)n(CCC)c1=O
InChIKey: NTJYSTVPBSPFJQ-VOTSOKGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 388.42, ALogP 3.17, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3cc(F)cc(F)c3)[nH]c2n(CCC)c1=O
InChIKey: XHJSICGKDIONIS-AATRIKPKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 374.39, ALogP 3.15, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(C#N)cc5)[nH]4)c3Cl)c2n1
InChIKey: XFTJDGAYMRFSDJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 583.48, ALogP 7.07, HBA 5, HBD 1, PSA 99.08, QED 0.2
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(S(N)(=O)=O)cc5)n4C)c3Cl)c2n1
InChIKey: QAJPBRPMSJFPGR-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 651.57, ALogP 5.85, HBA 7, HBD 1, PSA 124.59, QED 0.2
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC[C@H]1CCCC[C@H]31
InChIKey: HMVSJZUUGDCVTI-ZJUUUORDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 322.33, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): COc1cccc2c1CC(NCCCCc1ccccc1)CC2
InChIKey: XERBMRSFPATHMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at [3H]8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 309.45, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CCCCOP(=O)(CCCSc1nc2ccc(OCC)cc2s1)OCCCC
InChIKey: FENLMPXJEXESNS-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 445.59, ALogP 7, HBA 7, HBD 0, PSA 57.65, QED 0.17
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZSOZYBIDCNHWSW-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.56, ALogP 5.33, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): COc1cccc2c1CC(N)CC2
InChIKey: RVKOHSCTEHZRRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at [3H]8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 177.25, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): CCCN(CCC)C1COc2ccccc2C1
InChIKey: AFJZCPCUPUMAIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 233.35, ALogP 3.11, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(Cc3ccccc3F)c3ccccc3F)cc2c1
InChIKey: ILLFKAVVQANXDI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human alpha-thrombin catalytic activity.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 375.42, ALogP 5.1, HBA 1, HBD 3, PSA 65.66, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: RQHWYXVTXSCHOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 36.14 nM (pChEMBL 7.440000057220459)
Descriptors: MW 284.36, ALogP 3.06, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: SDFJEQNUYLCLFY-DYIAZFBVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 445.65, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CCCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
InChIKey: SRXWDKMOSUYGJD-MBMZGMDYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 583.64, ALogP 4.59, HBA 7, HBD 3, PSA 143.8, QED 0.2
Compound (SMILES): CC(C)C(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
InChIKey: PGNUIGNNQHSTEE-QUWDGAPNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 569.61, ALogP 4.06, HBA 7, HBD 3, PSA 143.8, QED 0.23
Compound (SMILES): O=C(NC1CCN(CCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1
InChIKey: OPEQUUPNOVNZGO-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 535.61, ALogP 5.31, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: PPTMLGGLVHEJJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 413.52, ALogP 4.04, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)Cc2cccs2)c1
InChIKey: PFXWEANFKZMMHE-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.72, ALogP 5.02, HBA 5, HBD 0, PSA 49.85, QED 0.39
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCCN(C)S(=O)(=O)c2cccs2)c1
InChIKey: JWBPWANMBGXAOK-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 488.72, ALogP 5.27, HBA 5, HBD 0, PSA 49.85, QED 0.3
Compound (SMILES): CCCCCCCCC/N=C(\S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O
InChIKey: KLHYWSXORWLCMP-AIMOZCANSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 689.79, ALogP 6.03, HBA 10, HBD 7, PSA 198.34, QED 0.03
Compound (SMILES): CCCCCCC/N=C(\S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O
InChIKey: FUWSGEYQCJQEHJ-QQMJPZKZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 661.73, ALogP 5.24, HBA 10, HBD 7, PSA 198.34, QED 0.04
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(C)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: WKANSFWPAYNJLJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat cerebral cortical membranes by [3H]cyclohexyladenosine displacement.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 470.53, ALogP 1, HBA 8, HBD 3, PSA 140.11, QED 0.36
Compound (SMILES): c1cnc(N2CCNCC2)nc1
InChIKey: MRBFGEHILMYPTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 164.21, ALogP -0.11, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): CC(O)c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: PSVDVBKNSYJLGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 220.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 256.35, ALogP 2.94, HBA 2, HBD 2, PSA 39.26, QED 0.87
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: USWIYPRHODPZSP-MQZHODQLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 520.33, ALogP 1.07, HBA 8, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): CCCN1CC=C(c2c[nH]c3ccc(C(N)=O)cc23)CC1
InChIKey: PJDOUWGZAZZELV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 283.38, ALogP 2.77, HBA 2, HBD 2, PSA 62.12, QED 0.91
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCCCCCCCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: OYDJGOAUHPOFGK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 538.61, ALogP 2.97, HBA 10, HBD 6, PSA 219.33, QED 0.14
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCCC(=O)O)C(=O)O)cc1
InChIKey: JWMNAJPDLAOQTN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 566.66, ALogP 3.39, HBA 10, HBD 5, PSA 210.54, QED 0.15
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(NCCCCCc4ccccc4)cccc23)c1C
InChIKey: LRDWMBWBLYGLHC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 463.6, ALogP 6.07, HBA 5, HBD 2, PSA 84.23, QED 0.28
Compound (SMILES): Nc1ccc2cnccc2c1Br
InChIKey: JDEBLBVBKMBILY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 223.07, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): Cc1c(/C=C/CN2CCOCC2)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIKey: WIOZREBVAPDXDM-QPJJXVBHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 498.41, ALogP 5.53, HBA 7, HBD 2, PSA 75.44, QED 0.38
Compound (SMILES): Cc1c(/C=C/O)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIKey: MPTHJXLFMDILML-CMDGGOBGSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.28, ALogP 5.71, HBA 6, HBD 3, PSA 83.2, QED 0.37
Compound (SMILES): CCc1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: UMXWSDMSYWQYRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.3, ALogP 5.75, HBA 5, HBD 2, PSA 62.97, QED 0.46
Compound (SMILES): COC(=O)CCc1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: SWUOHHHVEZCVJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 459.33, ALogP 5.29, HBA 7, HBD 2, PSA 89.27, QED 0.39
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: IXYMLHRXRRYXSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.43, ALogP 2.49, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CC(C)NCC(O)CON
InChIKey: VYIKFYBGMCIUGY-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 148.21, ALogP -0.76, HBA 4, HBD 3, PSA 67.51, QED 0.45
Compound (SMILES): C=CCNCC(O)CON
InChIKey: ARUQPLWGHMJTRI-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 146.19, ALogP -0.99, HBA 4, HBD 3, PSA 67.51, QED 0.26
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: FPHNZJMXBULNRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 408.46, ALogP 2.79, HBA 6, HBD 0, PSA 87, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1
InChIKey: PRZPXKIXNNNNCD-DJICYOIISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 425.62, ALogP 3.93, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(Cl)cc5)n4C)c3Cl)c2n1
InChIKey: OXRHYUNRUXPWDR-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 606.94, ALogP 7.86, HBA 5, HBD 0, PSA 64.43, QED 0.17
Compound (SMILES): NC(CS)Cc1ccc(C(=O)O)cc1
InChIKey: FNMKSFFRXJBIQK-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 211.29, ALogP 1.18, HBA 3, HBD 3, PSA 63.32, QED 0.66
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCC(=O)O)C(=O)O)cc1
InChIKey: HBCSTDBQBDYRGS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 510.56, ALogP 1.83, HBA 10, HBD 5, PSA 210.54, QED 0.21
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCC(=O)O)C(=O)O)cc1
InChIKey: XIBOENYPCYGVLJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 524.58, ALogP 2.22, HBA 10, HBD 5, PSA 210.54, QED 0.19
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCC(=O)O)C(=O)O)cc1
InChIKey: FULMXKJWMKHWBC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 552.64, ALogP 3, HBA 10, HBD 5, PSA 210.54, QED 0.16
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3ccccc3F)cc2c1
InChIKey: SSFUPAJDVSAUJJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human alpha-thrombin catalytic activity.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 267.31, ALogP 3.18, HBA 1, HBD 3, PSA 65.66, QED 0.49
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3)cc2c1
InChIKey: SMRYKYHBQOCNFW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human alpha-thrombin catalytic activity.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 235.29, ALogP 3.12, HBA 1, HBD 3, PSA 65.66, QED 0.46
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(Cl)nc5)n4C)c3Cl)c2n1
InChIKey: LNNCCMSNZCGJJY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 607.93, ALogP 7.25, HBA 6, HBD 0, PSA 77.32, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)COc1ccccc1
InChIKey: ZQURKDGMKVHKDJ-PDPVWNPPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 547.61, ALogP 2.71, HBA 6, HBD 4, PSA 150.9, QED 0.26
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1cccc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1
InChIKey: RFEOZWTYAMRKSP-DEOSSOPVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 527.53, ALogP 2.86, HBA 7, HBD 3, PSA 143.8, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: DLTGBJANTLBSQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.38, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CCCCCCCCN1CCN(c2cccc3ccoc23)CC1
InChIKey: PMYKGDQUHDGTBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 314.47, ALogP 4.92, HBA 3, HBD 0, PSA 19.62, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: QQUOTHVRTXIZGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.46, ALogP 2.79, HBA 6, HBD 0, PSA 87, QED 0.3
Compound (SMILES): COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC/C=C/CN
InChIKey: WZVDBAOLZKWWOC-BLHCBFLLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.49, ALogP 1.05, HBA 10, HBD 1, PSA 115.53, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC
InChIKey: KIAYWZXEAJWSGJ-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 386.41, ALogP 1.17, HBA 9, HBD 0, PSA 89.51, QED 0.65
Compound (SMILES): CC[C@@H](C)CNC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)C(C(=O)Cc1ccccc1)C(O)C(=O)O)C(C)C
InChIKey: SJQDGCJFSZEKAG-ARLUFAQCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 6
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 534.69, ALogP 2.58, HBA 6, HBD 5, PSA 153.03, QED 0.19
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: BABPAQIIMMANRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.91, ALogP 3.54, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccccc2)cc1
InChIKey: LYMSPQZKBVKSAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 249.29, ALogP 1.94, HBA 3, HBD 1, PSA 69.39, QED 0.9
Compound (SMILES): O=C(c1ccccc1)N1CCCC(CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: ODPRNYGWGVRXIG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 591.58, ALogP 6.93, HBA 4, HBD 1, PSA 61.34, QED 0.25
Compound (SMILES): Cc1cc(C(N)=O)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1
InChIKey: KFCQYUZRWULLQM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 465.51, ALogP 2.57, HBA 7, HBD 1, PSA 93.17, QED 0.49
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: ATEAASNFYTUARU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pleckstrin homology domain of AKT by surface plasmon resonance spectroscopy
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 256.31, ALogP 0.92, HBA 6, HBD 2, PSA 97.97, QED 0.8
Compound (SMILES): Cn1c2ccnc(Cl)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: GLTOTRUXBZKBKI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.9, ALogP 3.81, HBA 6, HBD 0, PSA 50.08, QED 0.45
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against recombinant Trypanosoma cruzi (Trypanosoma cruzi) Trypanothione reductase
Measurement: IC50 = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): Cc1cc2c(nc1C)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: QSFCVDVZBPPRDF-KDOFPFPSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to Dopamine receptor D1 by using radioligand [125I]SCH-23982 in HEK cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 296.37, ALogP 2.66, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): CCCCc1cnc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2
InChIKey: LEWWBJBGGUZKQX-UZLBHIALSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to Dopamine receptor D1 by using radioligand [125I]SCH-23982 in HEK cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.42, ALogP 3.39, HBA 4, HBD 3, PSA 65.38, QED 0.76
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N/C(S)=N/c3ccccc3)cc2)c1C
InChIKey: YJUBNFOGPQENBZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 402.5, ALogP 4.12, HBA 5, HBD 3, PSA 96.59, QED 0.34
Compound (SMILES): Nc1nc(=S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
InChIKey: OTDJAMXESTUWLO-UUOKFMHZSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 299.31, ALogP -1.32, HBA 9, HBD 5, PSA 142.44, QED 0.43
Compound (SMILES): Nc1nc2[nH]cnc2c(=S)[nH]1
InChIKey: WYWHKKSPHMUBEB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of human xanthine oxidase
Measurement: IC50 = 92420 nM (pChEMBL 4.03000020980835)
Descriptors: MW 167.2, ALogP 0.6, HBA 4, HBD 3, PSA 83.38, QED 0.5
Compound (SMILES): CNc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: AGHKIFOPIORNFQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 437.5, ALogP 3.2, HBA 7, HBD 1, PSA 62.11, QED 0.52
Compound (SMILES): CN(C)c1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: NICIICGVYGSKJC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 451.53, ALogP 3.23, HBA 7, HBD 0, PSA 53.32, QED 0.46
Compound (SMILES): c1ccc(-c2cnc(Nc3ccc4cncnc4c3)o2)cc1
InChIKey: DZZWRXILSUQKPJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 288.31, ALogP 4.03, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1Cc1ccccc1
InChIKey: WCXVUWWNSLEHKN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.52, ALogP 4.59, HBA 5, HBD 1, PSA 75.44, QED 0.49
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(C(F)(F)F)cc5)n4C)c3Cl)c2n1
InChIKey: CUYIJPZNNGZEQQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 640.49, ALogP 8.22, HBA 5, HBD 0, PSA 64.43, QED 0.16
Compound (SMILES): COc1ccc(C(=O)c2ccc(CC(=O)N(C)c3ccc(Cl)c(COc4cccc5ccc(C)nc45)c3Cl)n2C)cc1
InChIKey: UJSLHBQJRZLENK-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 602.52, ALogP 7.21, HBA 6, HBD 0, PSA 73.66, QED 0.17
Compound (SMILES): CC[C@@H](C)CNC(=O)[C@@H](NC(O)[C@@H](CC(=O)[C@H](CC(=O)O)NC(=O)COc1ccccc1)CC1CCCCC1)C(C)C
InChIKey: HUEINWAWGMRRDW-PBFGUIINSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 6
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 589.77, ALogP 3.67, HBA 7, HBD 5, PSA 154.06, QED 0.15
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3OC)n2C)n(CCC)c1=O
InChIKey: WZBXVSZNWRBPGC-ZRDIBKRKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.52, ALogP 2.91, HBA 9, HBD 0, PSA 89.51, QED 0.51
Compound (SMILES): CCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
InChIKey: FOMWMWBNKVFDGE-QBHOUYDASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 569.61, ALogP 4.2, HBA 7, HBD 3, PSA 143.8, QED 0.22
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: HSOPICXGMPJZAC-PMCHYTPCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 555.59, ALogP 3.81, HBA 7, HBD 3, PSA 143.8, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: IIPCWBJMJZVLOK-UZLBHIALSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.56, ALogP 3.25, HBA 5, HBD 5, PSA 104.45, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2c[nH]cn2)cc1-c1ccccc1)C(=O)O
InChIKey: KZMSAVPDHMHSQO-NRFANRHFSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.49, ALogP 3.92, HBA 4, HBD 4, PSA 107.11, QED 0.43
Compound (SMILES): COc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1[N+](=O)[O-]
InChIKey: FJCDFWMUVBMOQJ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 468.46, ALogP 3.67, HBA 7, HBD 1, PSA 100.42, QED 0.34
Compound (SMILES): O=C(c1ccccc1)N1CCCC(CCCN2CCC3(CC2)CN(c2ccccc2)NC3=O)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: HPPQGIFLKZFURI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human Neurokinin NK1 receptor
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 605.61, ALogP 6.58, HBA 4, HBD 1, PSA 55.89, QED 0.33
Compound (SMILES): COc1ccc2c3nc[nH]c(N4CCN(CCc5ccc(F)c(F)c5)CC4)c-3nc2c1[N+](=O)[O-]
InChIKey: WSLYVCYLWXBOKX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 468.46, ALogP 3.62, HBA 7, HBD 1, PSA 100.42, QED 0.34
Compound (SMILES): CCCNc1cccc(S(=O)(=O)Nc2onc(C)c2C)c1
InChIKey: JZXYIXAHDHZBMH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 309.39, ALogP 2.91, HBA 5, HBD 2, PSA 84.23, QED 0.86
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(N)c2)c1C
InChIKey: DYMSUHJDDSKSQV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 267.31, ALogP 1.67, HBA 5, HBD 2, PSA 98.22, QED 0.82
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N/C(S)=N/c4ccccc4)cccc23)c1C
InChIKey: GSPSAYRFOXTOER-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 452.56, ALogP 5.27, HBA 5, HBD 3, PSA 96.59, QED 0.22
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N4CCCC4=O)cccc23)c1C
InChIKey: CADOLIAMGUQADS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.45, ALogP 3.37, HBA 5, HBD 1, PSA 92.51, QED 0.74
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N=C(c4ccccc4)c4ccccc4)cccc23)c1C
InChIKey: OGZBIIVMWYLURO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 481.58, ALogP 6.41, HBA 5, HBD 1, PSA 84.56, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(N)=O)C(C)C
InChIKey: YKGXQQSRQAARFJ-PKNMDTBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 149.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3OC)n2C)n(CCC)c1=O
InChIKey: PXDSJJXIKQJRHR-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of guinea pig forebrain membranes
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 442.52, ALogP 2.91, HBA 9, HBD 0, PSA 89.51, QED 0.51
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3cc(OC)c(OC)cc3OC)[nH]c2n(CCC)c1=O
InChIKey: JJYXOANLHLYJOF-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 428.49, ALogP 2.9, HBA 8, HBD 1, PSA 100.37, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3ccc(OC)c(OC)c3OC)[nH]c2n(CCC)c1=O
InChIKey: SDFYKDYAVQRSCN-PKNBQFBNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.49, ALogP 2.9, HBA 8, HBD 1, PSA 100.37, QED 0.56
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
InChIKey: PSECWNVCKDNWEA-PMCHYTPCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 555.59, ALogP 3.81, HBA 7, HBD 3, PSA 143.8, QED 0.24
Compound (SMILES): CCCCN(CCCC)CC(O)COc1cccc2ccccc12
InChIKey: ZJCAHBZZKGAAAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 329.48, ALogP 4.48, HBA 3, HBD 1, PSA 32.7, QED 0.66
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(N3CCN(CCc4ccc(F)c(F)c4)CC3)ncnc12
InChIKey: YWGVRSZHUVTQKE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 423.47, ALogP 3.76, HBA 5, HBD 1, PSA 57.28, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H](c2ccccc2)O[C@@]23[C@H](O)c4ccccc4[C@@H]2OC(=O)[C@@H]13
InChIKey: SJCQIKMJLOJSKF-JMKVLMKQSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Compound was evaluated for the inhibitory activity against Escherichia coli phenylalanyl-tRNA synthetase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 496.35, ALogP 5.02, HBA 5, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(F)cc2)c1C
InChIKey: LTIZWYZGXKZSHV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 270.29, ALogP 2.23, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N(C)C(C)C)cccc23)c1C
InChIKey: DXCOFYZOPGIJTO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 373.48, ALogP 4.09, HBA 5, HBD 1, PSA 75.44, QED 0.73
Compound (SMILES): CNc1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12
InChIKey: DJYMMLXFFWYNRU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 331.4, ALogP 3.29, HBA 5, HBD 2, PSA 84.23, QED 0.77
Compound (SMILES): C=Cc1c(N)ccc2cnccc12
InChIKey: KBVMAZPBWMVXSW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 170.21, ALogP 2.46, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): O=C1C=CC(c2[nH]c3ccccc3c2C2=CCNCC2)=NC1
InChIKey: GJJOOYJPIMOZSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 291.35, ALogP 2.47, HBA 3, HBD 2, PSA 57.25, QED 0.89
Compound (SMILES): CS(=O)(=O)OC(CN)CON
InChIKey: ZSNNANKILXFOFC-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibitory activity against Rat liver ornithine decarboxylase (ODC)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 184.22, ALogP -1.82, HBA 6, HBD 2, PSA 104.64, QED 0.38
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(C(=O)N(C)C)cc5)n4C)c3Cl)c2n1
InChIKey: ZFRBGDPRRNFSEJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 643.57, ALogP 6.91, HBA 6, HBD 0, PSA 84.74, QED 0.16
Compound (SMILES): CCCN(CCC)CC(O)COc1cccc2ccccc12
InChIKey: FHKKLVGOJFXBCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 301.43, ALogP 3.7, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): CC[C@H]1CN(C(=O)c2cccc(C)c2C)CCN1C[C@@H](N)CS
InChIKey: QHEJXFYXXWVDRL-CVEARBPZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into Ha-Ras by Farnesyltransferase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 335.52, ALogP 2.1, HBA 4, HBD 2, PSA 49.57, QED 0.81
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)C3(O[C@]1(C)[C@H](O)[C@H]3C)O2
InChIKey: YKAVHPRGGAUFDN-RGPNGSSDSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Concentration required for in vitro motilin receptor binding, expressed as negative logarithm of IC50
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 715.92, ALogP 2.99, HBA 13, HBD 3, PSA 154.84, QED 0.33
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1C
InChIKey: DAUFGBIKKGOPJA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.31, ALogP 1.67, HBA 5, HBD 2, PSA 98.22, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)on1
InChIKey: KBLGZYOVYFTAOB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.28, ALogP 1.37, HBA 5, HBD 2, PSA 98.22, QED 0.8
Compound (SMILES): CC(=O)N[C@@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: KCDYLYMPNGUYNO-OXQOHEQNSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from over-expressed rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 304.39, ALogP 2.98, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H]2C(=O)OC3c4ccccc4C(O)[C@]32O[C@H]1c1ccccc1
InChIKey: SJCQIKMJLOJSKF-PJDIMTDCSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Compound was evaluated for the inhibitory activity against Escherichia coli phenylalanyl-tRNA synthetase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 496.35, ALogP 5.02, HBA 5, HBD 2, PSA 84.86, QED 0.5