lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(C(=O)NCCCN2C(C)CCCC2C)c2ccc(OC)c3ccccc23)c2ccccc12
InChIKey: WJSFCSSZMOGVJK-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 524.71, ALogP 6.91, HBA 4, HBD 1, PSA 50.8, QED 0.24
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2C(C)CCCC2C)c2ccc(C)cc2)cc1
InChIKey: DZJSRGDCPYFRRD-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 392.59, ALogP 5.2, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2OCc2ccccc2)[nH]n1
InChIKey: RIPJJEVBLRLKEN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.43, ALogP 4.93, HBA 4, HBD 2, PSA 84.44, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GMQUVXSLXJHXLX-URLMMPGGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration towards binding of sst2 receptor using [125I]somatostatin as radioligand in Neuro2A cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 639.82, ALogP 3.25, HBA 7, HBD 4, PSA 163.69, QED 0.16
Compound (SMILES): NC1=NCN(c2ccc(Cl)cc2)C(N)=N1
InChIKey: ZBPANFPFKDRDTA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 223.67, ALogP 0.75, HBA 5, HBD 2, PSA 80, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccccc1C3
InChIKey: UONIFIXPXUYMNR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 261.37, ALogP 4.87, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3ccc(Cl)cc3)cc2)C1
InChIKey: HZUQKHSZVBGHLH-IZZNHLLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)
Measurement: Ki = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 510.47, ALogP 5.28, HBA 3, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)SC(c1ccc(F)cc1)C(c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: PXQIHYPEOSFFBY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 465.59, ALogP 6.36, HBA 5, HBD 1, PSA 41.93, QED 0.46
Compound (SMILES): O=C(N1CCc2cc(O)ccc2[C@H]1c1ccc(O)cc1)C(F)(F)F
InChIKey: AMISCVYQYZIUFE-OAHLLOKOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 337.3, ALogP 3.13, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): O=C(N1CCc2cc(O)ccc2[C@@H]1c1ccc(O)cc1)C(F)(F)F
InChIKey: AMISCVYQYZIUFE-HNNXBMFYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 337.3, ALogP 3.13, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1
InChIKey: YOELZIQOLWZLQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.36, ALogP 3.86, HBA 4, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: OPVPGKGADVGKTG-NKWVEPMBSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Concentration required for 50%inhibition of Ac-Asp-[3,4-3H]-Glu-OH hydrolysis against rat forebrain N-Acetylated alpha-linked Dipeptidase (NAALA Dipeptidase)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 304.25, ALogP -1.6, HBA 5, HBD 5, PSA 170.1, QED 0.34
Compound (SMILES): COc1cccc(C2CC3=Nc4ccc(Cl)cc4SC3=C(O)C2)c1OC
InChIKey: JIMURMBVJKPFLE-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.89, ALogP 5.88, HBA 5, HBD 1, PSA 51.05, QED 0.71
Compound (SMILES): CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)cc1OCC(=O)OCC)C(C)C
InChIKey: JHWVYECENSBKAW-OZTIWKORSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 520.76, ALogP 4.76, HBA 6, HBD 3, PSA 110.88, QED 0.21
Compound (SMILES): c1ccc(CN2CCC(CCNc3noc4ccccc34)CC2)cc1
InChIKey: DZSDRGBLRNZFES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 335.45, ALogP 4.54, HBA 4, HBD 1, PSA 41.3, QED 0.72
Compound (SMILES): c1ccc(CN2CCC(CNc3noc4ccccc34)CC2)cc1
InChIKey: PMVWXOVLDYBXSN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 321.42, ALogP 4.15, HBA 4, HBD 1, PSA 41.3, QED 0.77
Compound (SMILES): c1ccc(CN2CCC(COc3noc4ccccc34)CC2)cc1
InChIKey: OXCFQBATIXKIPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 322.41, ALogP 4.12, HBA 4, HBD 0, PSA 38.5, QED 0.71
Compound (SMILES): CC(C)(C)C1N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: PJAVPNAGSFRRMC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 3838 nM (pChEMBL 5.420000076293945)
Descriptors: MW 279.78, ALogP 2.16, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSS[C@@H]2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N(C2)C(=O)[C@@H](Cc2c[nH]cn2)NC1=O)C(C)C
InChIKey: GAWPPECSMHTNBB-ZJDLZPLCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity was determined against Angiotensin II receptor, type 1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1022.23
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: DNSLHHPYLNCFPB-DTERIALESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity was determined against Angiotensin II receptor, type 1
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 986.14, ALogP -1.44, HBA 12, HBD 11, PSA 348.76, QED 0.03
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: WOZRCMBDSXXEAJ-RFQIPJPRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Recombinant human matrix metalloprotease-1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.43, ALogP -0.55, HBA 8, HBD 3, PSA 134.63, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H](OC(C)=O)[C@@H]2C(=O)NO)cc1
InChIKey: IISMJBOLNRKABL-JJXSEGSLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Recombinant human matrix metalloprotease-1
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 444.46, ALogP 0.03, HBA 9, HBD 2, PSA 140.7, QED 0.37
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1Cc1ccccc1
InChIKey: OBRMIIBKUGYRAY-ZVTBYLAHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.48, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Oc1cccc(C2Sc3cc(O)ccc3OC2c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: NAULYXADLNIEES-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CCCN1CCC[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: DDEDFIYGQWYHBZ-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 499.45, ALogP 3.73, HBA 7, HBD 0, PSA 89.98, QED 0.32
Compound (SMILES): Cc1cc(OCc2ccc3c(-c4nnn[nH]4)cc4ccccc4c(=O)c3c2)c2c(n1)CCCC2
InChIKey: UKLUCJLTIYRIDN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 449.51, ALogP 4.69, HBA 6, HBD 1, PSA 93.65, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-QFIUEGLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1362.65
Compound (SMILES): O=C(O)/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: GEFVNCTULMSKRF-FYTLMZHYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Concentration required for 50%inhibition of Ac-Asp-[3,4-3H]-Glu-OH hydrolysis against rat forebrain N-acetylated-alpha-linked acidic dipeptidase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 245.19, ALogP -0.94, HBA 4, HBD 4, PSA 141, QED 0.42
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIKey: GSWMBMLSANAKLE-PRAUMHCQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity was determined against Angiotensin II receptor, type 1
Measurement: Kd = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 988.16, ALogP -1.29, HBA 12, HBD 12, PSA 357.55, QED 0.02
Compound (SMILES): CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NS(=O)(=O)CCc1ccccc1
InChIKey: HMLCCPLOZFQABP-LAJGZZDBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for its inhibitory activity against human renal renin at pH 7
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 641.86, ALogP 1.38, HBA 8, HBD 6, PSA 190.58, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WQCNWXOFRLFZFC-KYJUHHDHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration towards binding of sst2 receptor using [125I]somatostatin as radioligand in Neuro2A cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 568.72, ALogP 5.13, HBA 5, HBD 4, PSA 126.31, QED 0.14
Compound (SMILES): CC(C)(C)C1N[C@H](C(=O)NC(Cc2cccc3ccccc23)C(N)=O)CSSC[C@@H](NC(=O)C(N)Cc2cccc(F)c2)C(=O)NC(Cc2cccnc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C1=O
InChIKey: AYTGIPIZQAAKOB-BGRKUYOQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration towards binding of sst2 receptor using [125I]somatostatin as radioligand in Neuro2A cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1116.4
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ncccn4)CC3)c(=O)[nH]2)ccc1C
InChIKey: SUICSKLUDUYMQZ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 463.59, ALogP 2.54, HBA 8, HBD 2, PSA 99.15, QED 0.47
Compound (SMILES): CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(=O)OC)c1)C(C)C
InChIKey: PAHLRMVTECRACY-FGQIZKSVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.73, ALogP 4.37, HBA 6, HBD 3, PSA 110.88, QED 0.24
Compound (SMILES): C/C(=C\c1cc(C(=O)O)cs1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: ZEDKEKWGCXBKCJ-NTEUORMPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation of Retinoid X receptor RXR alpha
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCc1ccccc1
InChIKey: LSTHMGDZXZATNR-XAGPSQNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 347.5, ALogP 4.69, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(F)c1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: STMYBCNSAXFTCM-PMACEKPBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration towards binding of sst2 receptor using [125I]somatostatin as radioligand in Neuro2A cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 507.59, ALogP 0.74, HBA 6, HBD 4, PSA 165.97, QED 0.14
Compound (SMILES): O=C(CCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13)c1ccccc1
InChIKey: CCQXLGALTORBFA-YGHPRADISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 375.51, ALogP 4.72, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): COc1ccc(C2CC3=Nc4ccc(Cl)cc4S(=O)(=O)C3=C(O)C2)cc1OC
InChIKey: UBNCGPVOHZKOBV-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.89, ALogP 4.56, HBA 6, HBD 1, PSA 85.19, QED 0.79
Compound (SMILES): C#CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)Cc1ccc2c(c1)C(=O)CC(C)=N2
InChIKey: AHDKJNOKBVHCGX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was evaluated for the inhibition of human Thymidylate Synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.53, ALogP 3.05, HBA 6, HBD 3, PSA 136.37, QED 0.41
Compound (SMILES): C#CCN(Cc1ccc2c(c1)C(=O)N[C@H](C)N2)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: IZMPSBUNTXDYIL-RBFZIWAESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was evaluated for the inhibition of human Thymidylate Synthase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 478.51, ALogP 1.88, HBA 6, HBD 5, PSA 148.07, QED 0.33
Compound (SMILES): CCCCC(=O)N(Cc1ccc2c(c1)Oc1ccccc1C=C2c1nnn[nH]1)[C@H](C(=O)O)C(C)C
InChIKey: HNXNDZMHTAHFIF-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 475.55, ALogP 4.52, HBA 6, HBD 2, PSA 121.3, QED 0.36
Compound (SMILES): CN(C)C(=O)/C=C/c1ccc(N2CCc3cc(O)ccc3C2c2ccccc2)cc1
InChIKey: WJZVLVHBFUHGTK-XNTDXEJSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.51, ALogP 4.65, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): O=C(/C=C/CN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: XDNJRZIUYRZKNY-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 466.38, ALogP 5.12, HBA 5, HBD 2, PSA 70.15, QED 0.49
Compound (SMILES): COc1ccc(N)c(C(=O)CC(NC(C)=O)C(=O)O)c1
InChIKey: MJMNDHBFYSMDIG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: 50% inhibitory concentration against Neuronal nitric oxide synthase (nNOS) activity
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 280.28, ALogP 0.44, HBA 5, HBD 3, PSA 118.72, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2CC1CCCCC1
InChIKey: NLFJSBVJHWAUIS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 321.46, ALogP 5.47, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2Cc1ccccc1
InChIKey: GGTCHEADLNJZRX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 315.42, ALogP 4.74, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): O=C(N1CCc2cc(O)ccc2C1c1cccs1)C(F)(F)F
InChIKey: FKFUTYQVRXYTBP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 327.33, ALogP 3.49, HBA 3, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): O=C(/C=C/CN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: OWNBJKMTBSDGLB-GORDUTHDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 468.36, ALogP 3.96, HBA 6, HBD 2, PSA 79.38, QED 0.53
Compound (SMILES): CCc1cc(OCc2ccc3c(-c4nnn[nH]4)cc4ccccc4c(=O)c3c2)c2cc(C(=O)O)ccc2n1
InChIKey: XBDRFPZAQGCRSX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 503.52, ALogP 4.92, HBA 7, HBD 2, PSA 130.95, QED 0.33
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc2c(-c3nnn[nH]3)cc3ccccc3c(=O)c2c1
InChIKey: UBAQZYYLQLWDFS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 492.5, ALogP 4.03, HBA 8, HBD 2, PSA 135.88, QED 0.36
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCSS[C@@H]2C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N(C2)C(=O)[C@@H](Cc2c[nH]cn2)NC1=O)C(C)C
InChIKey: JZXQDBMJUNCYMZ-TVNPMHNPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity was determined against Angiotensin II receptor, type 1
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1036.25
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc2c(-c3nnn[nH]3)cc3ccccc3c(=O)c2c1
InChIKey: CWRWYPBWBJZCSR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 488.94, ALogP 4.47, HBA 7, HBD 2, PSA 126.65, QED 0.35
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)[C@H]2OC(=O)N3[C@@H](c4cccnc4)SC[C@@H]23)c1
InChIKey: PGJRJWITRNXVOG-IEIRFRATSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.5, ALogP 3.89, HBA 6, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): COc1cccc(C2CC3=Nc4ccc(Cl)cc4S(=O)(=O)C3=C(O)C2)c1OC
InChIKey: PDKDRHSQWZURKP-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.89, ALogP 4.56, HBA 6, HBD 1, PSA 85.19, QED 0.79
Compound (SMILES): CCN(CC)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RWRYVPUMPZVZSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.36, ALogP 4.42, HBA 5, HBD 2, PSA 70.15, QED 0.54
Compound (SMILES): CCOC(=O)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: KUEZQAQZOUTJKW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 410.51, ALogP 3.97, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)Oc1ccccc1C=C2c1nnn[nH]1
InChIKey: XDUBODQCSFQUQE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 463.55, ALogP 5.26, HBA 7, HBD 1, PSA 94.4, QED 0.37
Compound (SMILES): O=C(/C=C/N1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: AGTPOONMTANNPL-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 454.33, ALogP 3.92, HBA 6, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: ADYQFEKYBQAYOX-WUFINQPMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration towards binding of sst2 receptor using [125I]somatostatin as radioligand in Neuro2A cells
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 631.78, ALogP 4.14, HBA 8, HBD 5, PSA 167.6, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: NDWMYLXWQINBEW-WUFINQPMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration towards binding of sst2 receptor using [125I]somatostatin as radioligand in Neuro2A cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 640.81, ALogP 2.75, HBA 7, HBD 4, PSA 166.93, QED 0.17
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CC(=O)N[C@@H]2C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N(C2)C(=O)[C@@H](Cc2c[nH]cn2)NC1=O)C(C)C
InChIKey: ZUJNXQOZVCUJHC-ATWPTAMPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity was determined against Angiotensin II receptor, type 1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1001.12
Compound (SMILES): N#CCCCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: RYUUGRRMHLGIOS-ABZYKWASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 310.44, ALogP 3.75, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): O=C(N1CCc2cc(O)ccc2C1c1ccccc1)C(F)(F)F
InChIKey: YNQRSOYCZZBBMJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 321.3, ALogP 3.43, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): N#CCCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: YRWTXLOIJMVJMG-PAMZHZACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 296.41, ALogP 3.36, HBA 3, HBD 1, PSA 47.26, QED 0.91
Compound (SMILES): O=C(/C=C/CN1CCSCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: WFWOGZGJIURUFA-GORDUTHDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 484.42, ALogP 4.68, HBA 6, HBD 2, PSA 70.15, QED 0.5
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)s1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: DDMSNOUDIPYYBN-WYMLVPIESA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity for retinoic acid receptor RAR alpha in transcriptional activation assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 354.52, ALogP 6.36, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CCc1cc(OCc2ccc3c(-c4nnn[nH]4)cc4ccccc4c(=O)c3c2)c2ccccc2n1
InChIKey: GDFGNZJGLCDDQX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 459.51, ALogP 5.22, HBA 6, HBD 1, PSA 93.65, QED 0.38
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCSS[C@@H]2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N(C2)C(=O)[C@@H](Cc2c[nH]cn2)NC1=O)C(C)C
InChIKey: JZXQDBMJUNCYMZ-WJUFRMEASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity was determined against Angiotensin II receptor, type 1
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1036.25
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC(C)(C)[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O)C(C)C
InChIKey: MPOFTFJLRMUCNB-OPSRAMRUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity was determined against Angiotensin II receptor, type 1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1024.24
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)[C@@H]2OC(=O)N3[C@@H](c4cccnc4)SC[C@@H]23)c1
InChIKey: PGJRJWITRNXVOG-XKCSPQBFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 445.5, ALogP 3.89, HBA 6, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.5, ALogP 2.35, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): O=C(c1cccnc1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: CFLAMLZFZMSEKG-RRPNLBNLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.58, ALogP 4.82, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): O=C(c1cccc2ccccc12)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: JZDVMULGLYNFNE-BHDXBOSCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.65, ALogP 6.58, HBA 2, HBD 0, PSA 23.55, QED 0.33
Compound (SMILES): CCC(CC)C(=O)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: GHAOJMMFGLHZBJ-RRPNLBNLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 418.63, ALogP 5.54, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CN1CC[C@@H](Oc2cccnc2)C1
InChIKey: IQCQHGQPQPBWLI-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Nicotinic acetylcholine receptor binding activity was determined by ability to displace [125I]alpha-BgT binding to rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 178.24, ALogP 1.16, HBA 3, HBD 0, PSA 25.36, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: SAIDSERFVUZYSO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 492.64, ALogP 4.51, HBA 5, HBD 1, PSA 70.08, QED 0.53
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)Cc1ccccc1C=C2c1nnn[nH]1
InChIKey: YJRPZGMZTSLDDN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 461.57, ALogP 5.06, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): COc1cc(C(=O)c2ccc(OC)c(OP(=O)([O-])[O-])c2OP(=O)([O-])[O-])cc(OC)c1OC.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZJHADRRIPHCASU-UHFFFAOYSA-J
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 494.28, ALogP 1.9, HBA 9, HBD 4, PSA 187.51, QED 0.28
Compound (SMILES): CC1(C)CC2=Nc3ccc(Cl)cc3SC2=C(O)C1
InChIKey: SQTGJOIBNDSNCP-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 279.79, ALogP 5.11, HBA 3, HBD 1, PSA 32.59, QED 0.72
Compound (SMILES): COCCCCn1c(=O)cc(Nc2ccc(C)c(CSC#N)c2)[nH]c1=O
InChIKey: PQNBRZNFFQITEH-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 374.47, ALogP 2.73, HBA 7, HBD 2, PSA 99.91, QED 0.52
Compound (SMILES): CN(C)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FSGPEDYXNUKDAG-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.29, ALogP 4.15, HBA 5, HBD 2, PSA 70.15, QED 0.62
Compound (SMILES): COCOCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: UCKKZOCKASQMFK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 441.29, ALogP 3.7, HBA 6, HBD 2, PSA 85.37, QED 0.34
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccccc3)cc21
InChIKey: XKBGEVHKVFIMLY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonist activity against human progesterone receptor isoform B(hPR-B) in mammalian(CV-1) cells
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 249.36, ALogP 4.96, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): NCC(O)CC(=O)O
InChIKey: YQGDEPYYFWUPGO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCC(C)(C)C)[C@@]2(C)O1
InChIKey: XTJUWTNNWMPIHX-RTMXFVLSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 495.66, ALogP 3.12, HBA 7, HBD 4, PSA 125.32, QED 0.44
Compound (SMILES): C=C(C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: YBGIIBLAQDXGRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 383.25, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JPHUTKJINPEEPQ-DUXPYHPUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 383.25, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): C=C(CN1CCOCC1)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: VANCZLKVOHARGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 468.36, ALogP 3.96, HBA 6, HBD 2, PSA 79.38, QED 0.53
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCC(=O)N[C@@H]2C[C@H](C(=O)N[C@H](Cc3ccccc3)C(=O)O)N(C2)C(=O)[C@@H](Cc2c[nH]cn2)NC1=O)C(C)C
InChIKey: FTBYLMSESODGSG-CWGKHRPHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity was determined against Angiotensin II receptor, type 1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1015.14
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSS[C@@H]2C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N(C2)C(=O)[C@@H](Cc2c[nH]cn2)NC1=O)C(C)C
InChIKey: GAWPPECSMHTNBB-LQECFSGTSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity was determined against Angiotensin II receptor, type 1
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1022.23
Compound (SMILES): CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCc1ccccc1
InChIKey: ABSAGCAPYLJBOD-YJIPECKFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for its inhibitory activity against human renal renin at pH 7
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 581.82, ALogP 3.05, HBA 6, HBD 5, PSA 144.83, QED 0.17
Compound (SMILES): OC1=C2Sc3cc(Cl)ccc3N=C2CC(c2ccccc2)C1
InChIKey: KMLXQGGKAVIFQI-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.84, ALogP 5.87, HBA 3, HBD 1, PSA 32.59, QED 0.71
Compound (SMILES): COc1ccc(C2CC3=Nc4ccc(Cl)cc4SC3=C(O)C2)cc1
InChIKey: QMRRONYSQZQNFU-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.86, ALogP 5.87, HBA 4, HBD 1, PSA 41.82, QED 0.73
Compound (SMILES): COCCCCn1c(=O)cc(Nc2ccc(C)c(Br)c2)[nH]c1=O
InChIKey: JJIUGDRWTHTIMU-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.26, ALogP 2.78, HBA 5, HBD 2, PSA 76.12, QED 0.72
Compound (SMILES): COc1ccc(C2CC3=Nc4ccc(Cl)cc4SC3=C(O)C2)cc1OC
InChIKey: QKYRUIJZRXOGND-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 387.89, ALogP 5.88, HBA 5, HBD 1, PSA 51.05, QED 0.71
Compound (SMILES): C=C(C)c1cc(Nc2cc(=O)n(CCCCOC)c(=O)[nH]2)ccc1C
InChIKey: HXCGMURDYSLIJQ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 343.43, ALogP 3.05, HBA 5, HBD 2, PSA 76.12, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: QNIDSCOWXYIJKG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 442.56, ALogP 4.65, HBA 4, HBD 1, PSA 53.01, QED 0.6
Compound (SMILES): C/C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JPHUTKJINPEEPQ-RQOWECAXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.25, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1
InChIKey: FPULLBVUFHTKQQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate after 180 secs by spectrophotometric analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 286.17, ALogP 2.18, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c([nH]c4ccccc43)c21
InChIKey: XQIIPZUAAJSAIS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 262.36, ALogP 4.93, HBA 1, HBD 2, PSA 27.82, QED 0.59
Compound (SMILES): COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(O)c1O
InChIKey: WCZBBVLCJJAASE-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 334.32, ALogP 2.36, HBA 7, HBD 2, PSA 94.45, QED 0.62
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1cc(F)ccc1-c1ccccc1
InChIKey: DACLNYLQXBKHMO-VWLOTQADSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 556.04, ALogP 6.26, HBA 4, HBD 1, PSA 61.88, QED 0.32
Compound (SMILES): CCc1cc(O)cc2c1S[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: RQEDNNYPHPXBQP-PXJZQJOASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 491.65, ALogP 6.49, HBA 6, HBD 2, PSA 62.16, QED 0.39
Compound (SMILES): Cc1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2CN2CCC(c3ccccc3)CC2)c1
InChIKey: VFLGCTDTGODARK-XZWHSSHBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 424.63, ALogP 6.09, HBA 2, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: QDWJJTJNXAKQKD-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COCCCCn1c(=O)cc(Nc2ccc(C)c(C)c2)[nH]c1=O
InChIKey: LVWGHNGTGZAWIJ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 317.39, ALogP 2.32, HBA 5, HBD 2, PSA 76.12, QED 0.77
Compound (SMILES): c1ccc(CN2C[C@H](CN3CCC(c4ccccc4)CC3)[C@@H](c3cccc(-c4ccsc4)c3)C2)cc1
InChIKey: JHFXCMMRNYGHFT-JHOUSYSJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 492.73, ALogP 7.51, HBA 3, HBD 0, PSA 6.48, QED 0.26
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)C(N)C1CCCC1
InChIKey: XPEGWELPCYLZOC-YHMJZVADSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase IV
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 239.34, ALogP 0.93, HBA 4, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): C#CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: WIXVSIWFYYDDMJ-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 224.31, ALogP 2.37, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NCCc1c[nH]cn1)C(C)C)C(=O)O
InChIKey: RDECPKAPXFKZRQ-FKBYEOEOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Activity against rat Farnesyltransferase
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 501.65, ALogP 1.84, HBA 6, HBD 4, PSA 127.42, QED 0.35
Compound (SMILES): NC1CCN(c2cccc(Cl)n2)CC1
InChIKey: WPVVMKYQOMJPIN-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 211.7, ALogP 1.66, HBA 3, HBD 1, PSA 42.15, QED 0.72
Compound (SMILES): CC(C)Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: NEPPMULRSZAPIH-JSOSNVBQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 548.77, ALogP 6.11, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1COC[C@H]1C#N
InChIKey: NIMBBMMXNMJBHN-ASODMVGOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase IV
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 211.26, ALogP 0.07, HBA 4, HBD 1, PSA 79.35, QED 0.72
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC(C)(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: BEMYQDIZJDCLPJ-AGCSASOPSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 537.69, ALogP 3.69, HBA 8, HBD 3, PSA 131.39, QED 0.36