lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2nn(Cc3ccc(F)cc3)nc2c2nc(-c3ccco3)nn12
InChIKey: AOWSAWDSHZRYQP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding ability of adenosine A1 receptor by using [3H]CHA as radioligand in rat whole brain homogenate
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 350.32, ALogP 1.9, HBA 9, HBD 1, PSA 112.95, QED 0.53
Compound (SMILES): Nc1nc2c(nnn2CCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: HJTGTZDQBVSGKR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding ability of adenosine A1 receptor by using [3H]CHA as radioligand in rat whole brain homogenate
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 346.35, ALogP 1.95, HBA 9, HBD 1, PSA 112.95, QED 0.53
Compound (SMILES): NCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: IVAAOUHMZLTNLB-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 428.53, ALogP 3.9, HBA 5, HBD 3, PSA 110.88, QED 0.39
Compound (SMILES): C(=C/Cn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc21)\Cn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc21
InChIKey: RTRBUDIKCGJLKP-VAWYXSNFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned Dopamine D3 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 722.98, ALogP 9.49, HBA 8, HBD 0, PSA 60.58, QED 0.07
Compound (SMILES): CCc1cc(NCc2cc(C)ccc2OC)c(O)nc1C
InChIKey: BTKYDHWMZTUHMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 286.38, ALogP 3.59, HBA 4, HBD 2, PSA 54.38, QED 0.88
Compound (SMILES): CCc1cc(NCc2ccc(C)cc2OC)c(O)nc1C
InChIKey: KVAKNJULNOOMID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 286.38, ALogP 3.59, HBA 4, HBD 2, PSA 54.38, QED 0.88
Compound (SMILES): CCC(c1ccccc1)c1cc(O)nc(SC2CCCC2)n1
InChIKey: PLHYYYWOVPEETM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 recombinant reverse transcriptase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.45, ALogP 4.76, HBA 4, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): CC(C)CCOc1cc2c3ccccc3nc-2c[nH]1
InChIKey: ZLAPTIDQRXJQQL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 254.33, ALogP 4.09, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): COCc1ccc2sc(S(N)(=O)=O)cc2c1
InChIKey: UBAJGSNHCORLER-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 257.34, ALogP 1.7, HBA 4, HBD 1, PSA 69.39, QED 0.91
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: TUOZHTVLGBGNDL-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 852, ALogP 3.57, HBA 10, HBD 6, PSA 231.12, QED 0.05
Compound (SMILES): c1ccc(CCCNCCNCCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: BKRUNUIBQZEAMB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for its ability to inhibit the neurotransmitter dopamine-DA reuptake system using [3H]dopamine as radioligand
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 388.56, ALogP 4.6, HBA 3, HBD 2, PSA 33.29, QED 0.42
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(Br)cc3)nc2-c2ccncc2)cc1
InChIKey: NCECUPUQFBKLMA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 394.25, ALogP 5.71, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCN(CCCC)CCCC)cc3)nc3ccccc32)cc1
InChIKey: JIKDWCBMJVTCCZ-ISLYRVAYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned Dopamine D3 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 811.17, ALogP 12.32, HBA 8, HBD 0, PSA 60.58, QED 0.04
Compound (SMILES): CCc1cc(NCc2ccccc2[N+](=O)[O-])c(O)nc1C
InChIKey: TYOSQPFZNSZNQM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 287.32, ALogP 3.18, HBA 5, HBD 2, PSA 88.29, QED 0.65
Compound (SMILES): CCCCS(=O)(=O)N[C@H](CC(=O)O)Cc1ccc(OCCCC2CCNCC2)cc1
InChIKey: KNHAFBVTSZFRPS-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CCc1cc(NCc2cccc(C)c2OC)c(O)nc1C
InChIKey: DYOSFJYSDOMCNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 286.38, ALogP 3.59, HBA 4, HBD 2, PSA 54.38, QED 0.88
Compound (SMILES): CCc1cc(NCc2ncccc2OC)c(O)nc1C
InChIKey: KFBVWLLJEARXPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 273.34, ALogP 2.67, HBA 5, HBD 2, PSA 67.27, QED 0.88
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCc2ccccc2C1)CCC3
InChIKey: PUBJWCSGOQBHSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Ability to displace the radioligand [3H]5-carboxyamidotryptamine ([3H]5-CT) from human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 360.5, ALogP 4.44, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC[C@H](F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: ZHCNNRQUQRISNY-LGPCWAMDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 707.85, ALogP 2.68, HBA 8, HBD 4, PSA 179.56, QED 0.2
Compound (SMILES): Oc1nc(SCc2ccccc2)ncc1Cc1cncnc1
InChIKey: SMGLYIXOLGGKSV-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.38, ALogP 2.86, HBA 6, HBD 1, PSA 71.79, QED 0.58
Compound (SMILES): CC1SC(O)C(O)[C@H](O)C1O
InChIKey: QVIFEFBNURQVKR-CEBZSESTSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 180.22, ALogP -1.48, HBA 5, HBD 4, PSA 80.92, QED 0.37
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: ZAOMUQRTGNENPO-JRVFDPHVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 3326.61
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(=O)O)[C@H](C)O
InChIKey: HZSGQQYZSGCHFM-CMCAZCFKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 3198.48
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc1c[nH]cn1)[C@H](C)O)[C@H](C)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCS)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C=O)[C@H](C)O)C(C)C
InChIKey: BUTKKOZVNAJNLB-AGEBCJOZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3305.6
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(=O)O)[C@H](C)O
InChIKey: RCDWAGHZRULWMD-IXNLUFIJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 3212.51
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: CSJGHABRQYYVSK-CMCAZCFKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 3197.5
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc1c[nH]cn1)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: YYPVGLLBCWEZJN-HUAFHUGQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 3334.64
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc1c[nH]cn1)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: IASWEWBWHUCAJB-DVNMHPINSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 3348.67
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: YBZRAWNMMGRZDZ-MSTALEFKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 3301.65
Compound (SMILES): O=c1nc(SCc2ccc(Cl)cc2)n(Cc2ccco2)cc1Cc1cncnc1
InChIKey: PLBNCYNEMCLTND-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.91, ALogP 4.21, HBA 7, HBD 0, PSA 73.81, QED 0.33
Compound (SMILES): Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: PFERPHVPJIPRIF-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 342.4, ALogP 2.59, HBA 6, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCN4CCN(c5ccccc5)CC4)cc3)nc3ccccc32)cc1
InChIKey: FHMWRCSIRLHLAI-OUKQBFOZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned Dopamine D3 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 788.05, ALogP 9.68, HBA 9, HBD 0, PSA 63.82, QED 0.06
Compound (SMILES): CCCN(CCC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCN(CCC)CCC)cc3)nc3ccccc32)cc1
InChIKey: IKMVUGGIEHIWKD-BUHFOSPRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned Dopamine D3 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 755.06, ALogP 10.76, HBA 8, HBD 0, PSA 60.58, QED 0.05
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2CCCCCCn2c(-c3ccc(OCCCN(CC)CC)cc3)nc3ccccc32)cc1
InChIKey: CHBCJGRXRVEKLM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned Dopamine D3 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 729.03, ALogP 10.2, HBA 8, HBD 0, PSA 60.58, QED 0.06
Compound (SMILES): CCc1cc(NCc2ccccc2OC)c(O)nc1C
InChIKey: YCIFAXZSRRKLLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 272.35, ALogP 3.28, HBA 4, HBD 2, PSA 54.38, QED 0.88
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FCDRFVCGMLUYPG-ZWKOTPCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for the displacement of [ 1251] Substance P from hNK1 receptor in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1
InChIKey: RKSMVPNZHBRNNS-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of TNF-alpha inducible Vascular cell adhesion molecule-1 expression.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 616.93, ALogP 9.97, HBA 6, HBD 2, PSA 83.83, QED 0.13
Compound (SMILES): CC(=O)O/C(=C\C(=O)Oc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C)C(=O)O
InChIKey: MNARMIOEJDLZCB-RRAHZORUSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of TNF-alpha inducible Vascular cell adhesion molecule-1 expression.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 672.95, ALogP 9.64, HBA 8, HBD 2, PSA 110.13, QED 0.07
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCCC(=O)O)c(C(C)(C)C)c1
InChIKey: FXVZPGYGCKNSJZ-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of TNF-alpha inducible Vascular cell adhesion molecule-1 expression.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 630.96, ALogP 10.36, HBA 6, HBD 2, PSA 83.83, QED 0.12
Compound (SMILES): FC(F)(F)c1cc(CO[C@@H]2CCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FCDRFVCGMLUYPG-QZTJIDSGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for the displacement of [ 1251] Substance P from hNK1 receptor in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)cc1
InChIKey: PFNBHJNERDWZGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tm against human Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 177 nM (pChEMBL 6.75)
Descriptors: MW 348.45, ALogP 5.12, HBA 3, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): CCC(c1ccccc1)c1cc(O)nc(SC(C)C)n1
InChIKey: CBCILHONFHFHHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 recombinant reverse transcriptase.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 288.42, ALogP 4.22, HBA 4, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccccc1
InChIKey: MYORXTDQMAGPOQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 324.41, ALogP 2.45, HBA 6, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): O=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1Cc1cccs1)c1ccc(Cl)cc1
InChIKey: JXOWPNYSPLGKNC-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 553.15, ALogP 6.7, HBA 8, HBD 0, PSA 77.74, QED 0.07
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC[C@@H](OCOC)C2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: MYVKWDPXGRYVHO-ONKXPNHESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 685.82, ALogP 0.73, HBA 10, HBD 4, PSA 198.02, QED 0.13
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(C2CC2c2ccc3sc(Cl)c(Cl)c3n2)c1
InChIKey: UQJBBYJBUQUDNA-PUUKEUDRSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 640.7, ALogP 9.76, HBA 5, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(OCc2ccc3sc(Cl)c(Cl)c3n2)c1
InChIKey: KBBBPRAKKDDMRH-RUZDIDTESA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 630.66, ALogP 9.07, HBA 6, HBD 2, PSA 79.65, QED 0.15
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccncc2)cc1
InChIKey: BYRKVDOSQUAVAB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.8, ALogP 5.6, HBA 2, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2c(C#N)cccc2n2cncc12
InChIKey: BLLGHNKHGRNMIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Evaluated for inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.78, ALogP 4.46, HBA 5, HBD 1, PSA 66.01, QED 0.59
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccccc3Br)nc2-c2ccncc2)cc1
InChIKey: COVWDRBCMJOSQM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 90.16 nM (pChEMBL 7.039999961853027)
Descriptors: MW 394.25, ALogP 5.71, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): O=Cc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1ccccc1Cl
InChIKey: DYTZQGFDLBNWKB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 368.84, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=c1nc(SCc2ccc(F)c(F)c2)n(Cc2ccco2)cc1Cc1cncnc1
InChIKey: IAAVAYGIMHSAOH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 426.45, ALogP 3.84, HBA 7, HBD 0, PSA 73.81, QED 0.33
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CC(O)CO)c(C(C)(C)C)c1
InChIKey: IKAVYHSXWFIYFO-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of TNF-alpha inducible Vascular cell adhesion molecule-1 expression.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 618.95, ALogP 8.85, HBA 7, HBD 3, PSA 86.99, QED 0.12
Compound (SMILES): NS(=O)(=O)c1cc2ccc(OCC(=O)O)cc2s1
InChIKey: QVKQHWLCTCZPOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 287.32, ALogP 1.01, HBA 5, HBD 2, PSA 106.69, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc2ccc(OP(=O)([O-])[O-])cc2s1.[Na+].[Na+]
InChIKey: MFCIGQAVRBGEIQ-UHFFFAOYSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.26, ALogP 1.02, HBA 5, HBD 3, PSA 126.92, QED 0.73
Compound (SMILES): CC(C)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CPLKJAOVKQRYLU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 357.43, ALogP 6.07, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3cccc(I)c23)cc1
InChIKey: FPRLDACYCIWFIM-VHEBQXMUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.24, ALogP 3.54, HBA 5, HBD 3, PSA 120.9, QED 0.43
Compound (SMILES): CCc1cc(NCc2ccccc2N)c(O)nc1C
InChIKey: XLFWYAGBTJTTQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.34, ALogP 2.85, HBA 4, HBD 3, PSA 71.17, QED 0.74
Compound (SMILES): CCc1cc(NCc2ccccc2C(F)(F)F)c(O)nc1C
InChIKey: PMNFMCBSGQLDFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.32, ALogP 4.29, HBA 3, HBD 2, PSA 45.15, QED 0.89
Compound (SMILES): CCc1ccccc1CNc1cc(CC)c(C)nc1O
InChIKey: KIKKPRBEMAXBTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 270.38, ALogP 3.83, HBA 3, HBD 2, PSA 45.15, QED 0.87
Compound (SMILES): CCc1cc(NCc2ccccc2O)c(O)nc1C
InChIKey: GJJTWMJKJHXXIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 258.32, ALogP 2.98, HBA 4, HBD 3, PSA 65.38, QED 0.79
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3cccc(Br)c3)nc2-c2ccncc2)cc1
InChIKey: SLEDJBMFRMKJLH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 150.31 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.25, ALogP 5.71, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCc1cc(NCc2cccnc2OC)c(O)nc1C
InChIKey: QHNARWCYVZEIPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 273.34, ALogP 2.67, HBA 5, HBD 2, PSA 67.27, QED 0.88
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCC4CCCCC4)cc3)nc3ccccc32)cc1
InChIKey: INHFSVLNFMQBGJ-OUKQBFOZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned Dopamine D3 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 709.98, ALogP 10.83, HBA 7, HBD 0, PSA 57.34, QED 0.07
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1
InChIKey: DNKCJBSJSPBJID-ZHACJKMWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned Dopamine D3 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 599.78, ALogP 8.1, HBA 7, HBD 0, PSA 57.34, QED 0.09
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CC[C@H](NC(=O)CN)C(=O)O)O[C@]13C2
InChIKey: QCUXLIXRWIAMCU-LFDVIUHRSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 338.21
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CC[C@H](NC(=O)OCc4ccccc4)C(=O)O)O[C@]13C2
InChIKey: DZXMLXAQVHHBKX-WXMUEFQHSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 415.3
Compound (SMILES): COc1cccc(CC2CCCC3C(C=O)NN(c4ccc(F)cc4)C23)c1
InChIKey: YDFYVNXCXLADDA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 368.45, ALogP 3.75, HBA 4, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(I)cc3)nc2-c2ccncc2)cc1
InChIKey: SZXJKSQEKRRTMT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 441.25, ALogP 5.55, HBA 2, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2c(Br)cccc2n2cncc12
InChIKey: MCBZYMQVVUXVGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Evaluated for inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.67, ALogP 5.35, HBA 4, HBD 1, PSA 42.22, QED 0.5
Compound (SMILES): Cc1cccc(C)c1Nc1c2cncn2c2ccccc2[n+]1N
InChIKey: AIQRUJJQVYKSQZ-UHFFFAOYSA-O
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Evaluated for inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 304.38, ALogP 2.85, HBA 4, HBD 2, PSA 59.23, QED 0.44
Compound (SMILES): CCc1cc(NCc2nc3c(cc2OC)CCCC3)c(O)nc1C
InChIKey: UIZFZTJACMEWLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 327.43, ALogP 3.55, HBA 5, HBD 2, PSA 67.27, QED 0.88
Compound (SMILES): CCc1cc(NCc2nc(C)c(C)cc2OC)c(O)nc1C
InChIKey: PAGSCJGKFDEZJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.39, ALogP 3.29, HBA 5, HBD 2, PSA 67.27, QED 0.89
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCC2CCCCO2)cc1
InChIKey: VLTFPYDQPSVRKH-ZROIWOOFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 750.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 319.38, ALogP 3.16, HBA 4, HBD 1, PSA 68.12, QED 0.86
Compound (SMILES): O=C1c2c(O)cccc2-c2nn(CCNCCO)c3ccc(NCCNCCO)c1c23
InChIKey: YROQEQPFUCPDCP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha decantation activity
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 425.49, ALogP 0.53, HBA 9, HBD 6, PSA 131.67, QED 0.19
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: WBTZEYLGSORECL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 329.38, ALogP 5.25, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CC(=O)NCC1NCC(O)[C@@H](O)[C@@H]1O
InChIKey: CHPVVUHEWNQOBM-DWYQZRHDSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 204.23, ALogP -2.82, HBA 5, HBD 5, PSA 101.82, QED 0.33
Compound (SMILES): CC(=O)OCc1ccc2sc(S(N)(=O)=O)cc2c1
InChIKey: JPSSAXLGXLTVNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 285.35, ALogP 1.61, HBA 5, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): O=CC1NN(c2ccc(F)cc2)C2C(Cc3ccc4ccccc4c3)CCCC12
InChIKey: IMIIJCMZDCPQOD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 388.49, ALogP 4.9, HBA 3, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C)C(=O)O
InChIKey: YOWARWAFPHPKNM-AHBJDQSVSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 323.2
Compound (SMILES): O=C(NCc1ccccc1)c1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: BGAVICLIYBAOSY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.59, ALogP 6.76, HBA 3, HBD 1, PSA 46.92, QED 0.29
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2c(F)cccc2n2cncc12
InChIKey: ABFWZSHIGUOGAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Evaluated for inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 326.76, ALogP 4.73, HBA 4, HBD 1, PSA 42.22, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C(CC(=O)O)N2CCc3cc(OCc4ccc(C(=N)N)cc4)ccc3C2=O)cc1
InChIKey: PWANTTYQXHLCDY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 501.54, ALogP 3.55, HBA 6, HBD 3, PSA 143.01, QED 0.23
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCN(C(CC(=O)O)c2ccccc2)C3=O)cc1
InChIKey: LJTHACNOIKFRMZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.5, ALogP 3.76, HBA 4, HBD 3, PSA 116.71, QED 0.36
Compound (SMILES): CCc1cc(NCc2nc3c(cc2OC)CCC3)c(O)nc1C
InChIKey: GLWMYGWOLFUWSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.4, ALogP 3.16, HBA 5, HBD 2, PSA 67.27, QED 0.89
Compound (SMILES): CCc1cc(NCc2nc(CC)c(C)cc2OC)c(O)nc1C
InChIKey: MYPUEIWWSFJAGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 315.42, ALogP 3.54, HBA 5, HBD 2, PSA 67.27, QED 0.85
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCC2CCCCC2)cc1
InChIKey: NSNUQSOZFBPQCG-GDNBJRDFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 217.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 317.41, ALogP 4.17, HBA 3, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: KLGVXERPEPOIFU-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 418.58, ALogP 3.93, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: WCRSXUOLWFUOFH-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 404.55, ALogP 3.54, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: OIVYFRNOFHRRJS-OUKQBFOZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned Dopamine D3 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 569.75, ALogP 8.09, HBA 6, HBD 0, PSA 48.11, QED 0.1
Compound (SMILES): CC(=O)Nc1ccc2cc(S(N)(=O)=O)sc2c1
InChIKey: LQFZXWQIQHYQEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 270.33, ALogP 1.51, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)COCC(=O)O)c(C(C)(C)C)c1
InChIKey: QMXKNMDFWDZTPM-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of TNF-alpha inducible Vascular cell adhesion molecule-1 expression.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 632.93, ALogP 9.21, HBA 7, HBD 2, PSA 93.06, QED 0.12
Compound (SMILES): CC(C)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: QFCUMNGLFLVTRQ-BJKOFHAPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.58, ALogP 5.51, HBA 5, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2
InChIKey: OLWRVVHPJFLNPW-LSNLESRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.58, ALogP 4.84, HBA 4, HBD 1, PSA 69.02, QED 0.62
Compound (SMILES): COc1ccc(CC2CCCc3c(C=O)nn(-c4ccc(F)cc4)c32)cc1
InChIKey: FRJPJBMILQXBLD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 364.42, ALogP 4.5, HBA 4, HBD 0, PSA 44.12, QED 0.63
Compound (SMILES): CC(=O)Oc1cc(C=O)cc(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1C=O
InChIKey: MAAWYCFLRIXFOO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 412.35, ALogP 2.32, HBA 9, HBD 0, PSA 130.11, QED 0.29
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)cc1
InChIKey: LSZYSKUEBVDYTO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 412.54, ALogP 4.82, HBA 4, HBD 1, PSA 44.39, QED 0.44
Compound (SMILES): COCCOCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: NDASQLLEHAQFHQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.51, ALogP 2.05, HBA 6, HBD 3, PSA 135.17, QED 0.25
Compound (SMILES): O=C(O)CCc1ccc(OCCCCC2CCNCC2)cc1
InChIKey: QGYSOUNOYAAGCM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 305.42, ALogP 3.25, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): CO[C@@H]1C(=O)N(C(C)=O)[C@@H]1c1ccccc1
InChIKey: QNWKONRKOPHGOY-MNOVXSKESA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: The compound was evaluated in vitro for the inhibition of pancreatitic porcine elastase(PPE)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 219.24, ALogP 1.13, HBA 3, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): CO[C@@H]1C(=O)N([C@@H](C2SCCCS2)C2OC(C)(C)OC2C2COC(C)(C)O2)[C@@H]1/C(C)=C/c1ccccc1
InChIKey: NRJKGRSNLQJOFS-AXDJEAGDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated in vitro for the inhibition of human leukocyte elastase(HLE)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 549.76, ALogP 4.55, HBA 8, HBD 0, PSA 66.46, QED 0.46
Compound (SMILES): CC(=O)c1ccc2cc(S(N)(=O)=O)sc2c1
InChIKey: FITAEYJEKBYERX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 255.32, ALogP 1.75, HBA 4, HBD 1, PSA 77.23, QED 0.83