lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2)S1
InChIKey: SGIZECXZFLAGBW-VURMDHGXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.24, ALogP 2.01, HBA 3, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): O=c1c2cc(Cl)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: PXJKYEMXHIFINY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 321.77, ALogP 3.75, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)ccc4O)cc3)sc2c1
InChIKey: GYLUPDJCIHWOHD-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.98, ALogP 6.46, HBA 6, HBD 2, PSA 71.45, QED 0.35
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4O)cc3)sc2c1
InChIKey: UAMDDDHUVDCEFN-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.53, ALogP 6.82, HBA 6, HBD 2, PSA 71.45, QED 0.31
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4N)cc3)sc2c1
InChIKey: ZYDYIEDBQMETPI-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 490.44, ALogP 6.99, HBA 6, HBD 2, PSA 77.24, QED 0.29
Compound (SMILES): Clc1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)c1
InChIKey: KHGQUBQJPRFGKU-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 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 446.98, ALogP 5.47, HBA 4, HBD 1, PSA 44.39, QED 0.38
Compound (SMILES): CCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: SYZJEOIBDYXQLR-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.54, ALogP 3.97, HBA 4, HBD 3, PSA 116.71, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)cc1
InChIKey: OWRSWDTWKGARSX-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.56, ALogP 4.83, HBA 5, HBD 1, PSA 53.62, QED 0.4
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)CCc1ccccc1
InChIKey: YIXARHAPCWFRHL-VWLOTQADSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 488.65, ALogP 3.39, HBA 5, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)NCc1nccs1
InChIKey: SPRFBLWIQABNHC-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 397.54, ALogP 3.29, HBA 6, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: YTELIGCQKMJCRA-SFHVURJKSA-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 398.53, ALogP 1.78, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: LDXVYOIMEMOQSL-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.58, ALogP 2.56, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)/C=C/c1ccccc1
InChIKey: QEXWTOADSWLCPW-UGOOHZPOSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 486.63, ALogP 3.82, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): CCCCCSc1nc(N)c(NC=O)c(O)n1
InChIKey: UJNBGGDNLKTDMN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.33, ALogP 1.61, HBA 6, HBD 3, PSA 101.13, QED 0.3
Compound (SMILES): Oc1c2nc(-c3ccccc3)nc-2nc2n1CCCS2
InChIKey: IHVLSRFSCZHMTO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 = 36520 nM (pChEMBL 4.440000057220459)
Descriptors: MW 284.34, ALogP 2.65, HBA 6, HBD 1, PSA 63.83, QED 0.7
Compound (SMILES): CC1CSc2nc3nc(O)nc-3c(O)n2C1
InChIKey: KBWBOXIKGICOJC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 238.27, ALogP 0.93, HBA 7, HBD 2, PSA 84.06, QED 0.66
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: YCQPZKKOOORSGF-ISTBKTQZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 hr exposure
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.97, ALogP 3.51, HBA 8, HBD 2, PSA 121.19, QED 0.37
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N2CCCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: UWHAPSCBGNACNG-GOEZELEISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 hr exposure
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 518.99, ALogP 3.9, HBA 8, HBD 2, PSA 121.19, QED 0.35
Compound (SMILES): Cc1cc(Sc2nc3ccccc3s2)ccc1NC(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: FZLXQJTVZVUDNY-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 461.4, ALogP 7.02, HBA 5, HBD 2, PSA 62.22, QED 0.34
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)CCO)c(C(C)(C)C)c1
InChIKey: YDNVRHISYITMDE-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 588.92, ALogP 9.49, HBA 6, HBD 2, PSA 66.76, QED 0.15
Compound (SMILES): Clc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: VZNSZPOJWAAUQR-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.98, ALogP 5.47, HBA 4, HBD 1, PSA 44.39, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)NCc1cscn1
InChIKey: RWSYXMXTNYGOSS-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 397.54, ALogP 3.29, HBA 6, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O
InChIKey: QJJUIDJDLSWKHD-GJZGRUSLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.52, ALogP 1.92, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CC(C)Oc1cccc(-n2c(CC(C)c3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIKey: QURZOMSKRFTYKQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of [125I]CCK-8S binding to cholecystokinin CCK-B receptor from mouse brain membranes at a concentration of 10 uM (in vitro)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.54, ALogP 6, HBA 4, HBD 1, PSA 59.91, QED 0.35
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: SKQQTPWQQAVLTC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 658.6, ALogP 5.85, HBA 6, HBD 1, PSA 94.33, QED 0.29
Compound (SMILES): COc1cccc(C2(C(N)=O)CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)c1
InChIKey: XCIPVUSGRRXKLG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 8.49 nM (pChEMBL 8.069999694824219)
Descriptors: MW 670.63, ALogP 5.72, HBA 7, HBD 1, PSA 103.56, QED 0.28
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)N4CCN(C)CC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RQCZULDYXOGDBE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 723.74, ALogP 6, HBA 7, HBD 0, PSA 74.79, QED 0.25
Compound (SMILES): C#CCC#CCO/N=C1\CN2CCC1C2
InChIKey: IVALIPSTPXYJMQ-OUKQBFOZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 202.26, ALogP 0.72, HBA 3, HBD 0, PSA 24.83, QED 0.37
Compound (SMILES): C#CCO/N=C1\CN2CCC1C2
InChIKey: NBYBORGTFLJPJT-MDZDMXLPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 164.21, ALogP 0.33, HBA 3, HBD 0, PSA 24.83, QED 0.33
Compound (SMILES): CO/N=C1\CN2CCC1C2
InChIKey: JFFWZDZAUYUZOI-BQYQJAHWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 140.19, ALogP 0.32, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NS(=O)(=O)c4cc(Cl)cc(Cl)c4O)cc3)sc2c1
InChIKey: AKFBQSJHYZJFIG-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.48, ALogP 6.66, HBA 7, HBD 2, PSA 88.52, QED 0.28
Compound (SMILES): N#Cc1cc(Sc2nc3ccccc3s2)ccc1NC(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: DJZXQHHJDRODAL-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 472.38, ALogP 6.58, HBA 6, HBD 2, PSA 86.01, QED 0.35
Compound (SMILES): COc1cc(NC(=O)c2cc(Cl)cc(Cl)c2O)ccc1Sc1nc2ccccc2s1
InChIKey: KUHXAYIYVKWKTI-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.39, ALogP 6.72, HBA 6, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): c1cncc(-c2nc3ccccc3n3cncc23)c1
InChIKey: IJXAVDMIFSOKTF-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 246.27, ALogP 2.94, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): CCCc1nc2ccccc2n2cncc12
InChIKey: IMADVMIICMCPEB-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 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 211.27, ALogP 2.84, HBA 3, HBD 0, PSA 30.19, QED 0.65
Compound (SMILES): c1ccc2c(c1)nc(C1CC1)c1cncn12
InChIKey: BMMAPBWDPKJXJM-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 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 209.25, ALogP 2.76, HBA 3, HBD 0, PSA 30.19, QED 0.62
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)c2oc3ccccc3c(=O)c12
InChIKey: QNFMJFCMHIQSTD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome cytochrome P450 19A1 aromatase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 301.31, ALogP 3.06, HBA 5, HBD 0, PSA 71.82, QED 0.53
Compound (SMILES): CCN1C(=O)C2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32
InChIKey: ACCXXSBGCCOECP-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 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 394.58, ALogP 4.92, HBA 3, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCc2n[nH]cc2C1)CCC3
InChIKey: RTLYDCLNWRVYQW-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 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 350.47, ALogP 3.16, HBA 3, HBD 2, PSA 61.02, QED 0.81
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCc2occc2C1)CCC3
InChIKey: HYPWGIMZDOLBLN-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.46, ALogP 4.03, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCCN1CCc2ccccc2C1)CCC3
InChIKey: UECFQSURZLIICR-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 374.53, ALogP 4.83, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)OC)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: SVCHDMWNEHYJOZ-HJCGNFHPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity measured against rat squalene synthase(SQS) enzyme
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 552.53, ALogP -0.21, HBA 11, HBD 5, PSA 206.35, QED 0.18
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)OC)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: HZRVMXIFIWHQEY-NIDUXFIOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity measured against rat squalene synthase(SQS) enzyme
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 704.77, ALogP 2.97, HBA 12, HBD 4, PSA 212.42, QED 0.08
Compound (SMILES): Oc1ccc(-c2[nH]c(-c3ccc(Br)cc3)nc2-c2ccccc2)cc1
InChIKey: NJFLDXLKYQHNOV-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 = 100 nM (pChEMBL 7)
Descriptors: MW 391.27, ALogP 5.88, HBA 2, HBD 2, PSA 48.91, QED 0.46
Compound (SMILES): Cc1c(O)nc(SCC(C)C)nc1C(C)c1c(F)cccc1F
InChIKey: GLWPSKKKOOCOLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 338.42, ALogP 4.67, HBA 4, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): CCc1cc(NCc2cnccc2OC)c(O)nc1C
InChIKey: JVPVHHIOHMCLKX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 2.67, HBA 5, HBD 2, PSA 67.27, QED 0.88
Compound (SMILES): CC(C)Oc1cccc(-n2c(C(C)Cc3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIKey: WVXCNBCXGRBJPK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of [125I]CCK-8S binding to cholecystokinin CCK-B receptor from mouse brain membranes at a concentration of 10 uM (in vitro)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 437.54, ALogP 6, HBA 4, HBD 1, PSA 59.91, QED 0.35
Compound (SMILES): COc1ccc2[nH]c(O)c(/N=N/c3ccccc3)c2c1
InChIKey: QTOGUQDTDAGNOJ-ISLYRVAYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Evaluated for inhibition of human cyclin dependent kinase 2 (CDK2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.29, ALogP 4.3, HBA 4, HBD 2, PSA 69.97, QED 0.69
Compound (SMILES): CC(C)Oc1cccc(-n2c(/C=C/c3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: PMFMPPIYERXQGF-JLHYYAGUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of [125I]CCK-8S binding to cholecystokinin CCK-B receptor from mouse brain membranes at a concentration of 10 uM (in vitro)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.4, ALogP 6.59, HBA 4, HBD 1, PSA 59.91, QED 0.3
Compound (SMILES): CCOc1ccccc1CNc1cc(CC)c(C)nc1O
InChIKey: RDVNKJOMUQXXHJ-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 286.37, ALogP 3.67, HBA 4, HBD 2, PSA 54.38, QED 0.85
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(N)=O)(c4ccccc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIKey: FMTLSROFQVSZGR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 631.77, ALogP 4.42, HBA 8, HBD 1, PSA 112.79, QED 0.31
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(F)cc3)C2)cc(OC)c1OC
InChIKey: TZXGIGWZTGXHJE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 589.71, ALogP 4.54, HBA 6, HBD 1, PSA 94.33, QED 0.37
Compound (SMILES): COc1ccc2c(c1)nc(Nc1c(C)cccc1Cl)c1cncn12
InChIKey: UHBABRFZYVCSQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 338.8, ALogP 4.6, HBA 5, HBD 1, PSA 51.45, QED 0.59
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)C(=O)O)c(C(C)(C)C)c1
InChIKey: BXKRYTWOXGKZKY-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.88, ALogP 9.19, HBA 6, HBD 2, PSA 83.83, QED 0.12
Compound (SMILES): c1ccc2c(c1)nc(C1CCCCC1)c1cncn12
InChIKey: OTWCWIPULINZDQ-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 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 251.33, ALogP 3.93, HBA 3, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): Clc1ccc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: AWHRFPLTQPNOTD-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 = 23.01 nM (pChEMBL 7.639999866485596)
Descriptors: MW 366.25, ALogP 6.11, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: RHSMFYIHIIADSH-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.51, ALogP 6.28, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): Cc1cc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccc(F)cc2)ccn1
InChIKey: APKKXGAJMPHCEP-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.82, ALogP 5.91, HBA 2, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): Cc1cnccc1-c1[nH]c(-c2ccc(Cl)cc2)nc1-c1ccc(F)cc1
InChIKey: KOCYTHSBSWIFSD-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.82, ALogP 5.91, HBA 2, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): CCc1cc(NCc2ccccc2C#N)c(O)nc1C
InChIKey: WLCJXOPPMUGROU-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 267.33, ALogP 3.14, HBA 4, HBD 2, PSA 68.94, QED 0.89
Compound (SMILES): C1=C2C[N+]3(Cc4ccc5ccccc5c4)CCC45c6ccccc6N6[C@@H]7OCC=C8C[N+]9(Cc%10ccc%11ccccc%11c%10)CCC%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@@H]53)[C@H]%10[C@H]7[C@H]8C[C@@H]%119.[Br-].[Br-]
InChIKey: JCYGXZPPIOQLFZ-RBKPRMKOSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric inhibition of [3H]NMS (N-methyl-scopolamine) dissociation from porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 1558 nM (pChEMBL 5.809999942779541)
Descriptors: MW 867.15, ALogP 10, HBA 4, HBD 0, PSA 24.94, QED 0.13
Compound (SMILES): COc1ccc(C[N+]23CCC45c6ccccc6N6[C@@H]7OCC=C8C[N+]9(Cc%10ccc(OC)c(OC)c%10)CCC%10%11c%12ccccc%12N([C@@H]%12OCC=C(C2)[C@H](C[C@@H]43)[C@@H]%12[C@H]65)[C@H]%10[C@H]7[C@H]8C[C@@H]%119)cc1OC.[Cl-].[Cl-]
InChIKey: CCPFEUPCAZHORZ-QGNJIWSBSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric inhibition of [3H]NMS (N-methyl-scopolamine) dissociation from porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 887.13, ALogP 7.73, HBA 8, HBD 0, PSA 61.86, QED 0.13
Compound (SMILES): Brc1ccc(C[N+]23CCC45c6ccccc6N6[C@@H]7OCC=C8C[N+]9(Cc%10ccc(Br)cc%10)CCC%10%11c%12ccccc%12N([C@@H]%12OCC=C(C2)[C@H](C[C@@H]43)[C@@H]%12[C@H]65)[C@H]%10[C@H]7[C@H]8C[C@@H]%119)cc1.[Br-].[Br-]
InChIKey: UGZBGXJUWDCBIA-XNEHBFEISA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric inhibition of [3H]NMS (N-methyl-scopolamine) dissociation from porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 924.82, ALogP 9.22, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)S1
InChIKey: UGTRMSWYUSDXMG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 6178 nM (pChEMBL 5.210000038146973)
Descriptors: MW 313.38, ALogP 3.16, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)OC)[C@@](O)(C(=O)OC)[C@](C(=O)OC)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: JURYPQGJYBUWKJ-DHICUWGPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity measured against rat squalene synthase(SQS) enzyme
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 732.82, ALogP 3.15, HBA 14, HBD 2, PSA 190.42, QED 0.1
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2CCCCn2c(-c3ccc(OCCCN(CC)CC)cc3)nc3ccccc32)cc1
InChIKey: GXSHYUZVUITRKF-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 700.97, ALogP 9.42, HBA 8, HBD 0, PSA 60.58, QED 0.07
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCN(CC)CC)cc3)nc3ccccc32)cc1
InChIKey: VZCQCONTEBWWMW-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 698.96, ALogP 9.2, HBA 8, HBD 0, PSA 60.58, QED 0.06
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C\Cn2c(-c3ccc(OCCCN(CC)CC)cc3)nc3ccccc32)cc1
InChIKey: VZCQCONTEBWWMW-YPKPFQOOSA-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 698.96, ALogP 9.2, HBA 8, HBD 0, PSA 60.58, QED 0.06
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(OCCCC2CCNCC2)cc1)NC(=O)OCc1ccccc1
InChIKey: LUPALNIIBOLWET-QHCPKHFHSA-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 454.57, ALogP 4.16, HBA 5, HBD 3, PSA 96.89, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCC2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: LNURPKGGIDLTMV-QHCPKHFHSA-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 440.54, ALogP 3.77, HBA 5, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): COc1ccc(/C=C\c2ccc3ccccc3c2)cc1O
InChIKey: SSCLNUOUIAGLSQ-SREVYHEPSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 276.33, ALogP 4.72, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): CC(c1cc(O)nc(SC2CCCC2)n1)c1cccc2ccccc12
InChIKey: CEMLODIQTPVPCA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.49, ALogP 5.52, HBA 4, HBD 1, PSA 46.01, QED 0.63
Compound (SMILES): COc1cc2nc(Nc3c(C)cccc3Cl)c3cnc(C=O)n3c2cc1OC
InChIKey: VNSREDASJQQMQB-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 = 10 nM (pChEMBL 8)
Descriptors: MW 396.83, ALogP 4.42, HBA 7, HBD 1, PSA 77.75, QED 0.5
Compound (SMILES): CCC(c1cc(O)nc(SC(C)C)n1)c1cccc2ccccc12
InChIKey: IZKGIUQGNNDGJJ-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.48, ALogP 5.38, HBA 4, HBD 1, PSA 46.01, QED 0.5
Compound (SMILES): CCC(c1ccccc1)c1cc(O)nc(SC2CCCCC2)n1
InChIKey: FGMXMULQDHJUFC-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 328.48, ALogP 5.15, HBA 4, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CCc1cc(NCc2ccccc2Cl)c(O)nc1C
InChIKey: HQNYPBXSQNZCFG-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 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 276.77, ALogP 3.92, HBA 3, HBD 2, PSA 45.15, QED 0.89
Compound (SMILES): CCc1cc(NCc2ccccc2C)c(O)nc1C
InChIKey: FEWQVVPRCKZUTK-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 256.35, ALogP 3.58, HBA 3, HBD 2, PSA 45.15, QED 0.88
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2-c2ccncc2)cc1
InChIKey: IVQRDNQHHJAUCS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 6.61, HBA 2, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): NCCCCN(CCCNCCCc1ccccc1)CCCc1ccccc1.NCCCN(CCCCNCCCc1ccccc1)CCCc1ccccc1
InChIKey: WACWXGRRXPVBML-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 763.22
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OC/C=C/CC2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: CZIDEWQWZZUFAZ-JVPDDCAZSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.55, ALogP 3.93, HBA 5, HBD 3, PSA 96.89, QED 0.45
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: PCSTYAWFKNTZEG-DEOSSOPVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human umbilical vein endothelial cell adhesion to vitronectin
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 454.57, ALogP 4.16, HBA 5, HBD 3, PSA 96.89, QED 0.42
Compound (SMILES): COc1cc(/C=C\c2ccc3ccccc3c2)cc(OC)c1OC
InChIKey: GOOTUFTVCKSZRA-HJWRWDBZSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 5.04, HBA 3, HBD 0, PSA 27.69, QED 0.62
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc5ccc(N)nc5c4)C3=O)cc2c1
InChIKey: GNTNSRYJKQNLHJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro evaluation of inhibitory activity against Coagulation factor X in prothrombinase complex
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 476.56, ALogP 3.06, HBA 6, HBD 2, PSA 114.62, QED 0.44
Compound (SMILES): Fc1ccccc1-c1nnc2c3ccccc3nc(Oc3ccc(Cl)cc3Cl)n12
InChIKey: IKZFMOOVTIQLDS-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with Trypanosoma cruzi Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 425.25, ALogP 6.18, HBA 5, HBD 0, PSA 52.31, QED 0.35
Compound (SMILES): COc1cc2nc(Nc3c(C)cccc3Cl)c3cncn3c2cc1OC
InChIKey: LSAGKYBLDIDLBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.82, ALogP 4.61, HBA 6, HBD 1, PSA 60.68, QED 0.57
Compound (SMILES): COc1cc2nc(Nc3c(C)cccc3C)c3cncn3c2cc1OC
InChIKey: UNJOVIPWUQMELQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 348.41, ALogP 4.26, HBA 6, HBD 1, PSA 60.68, QED 0.6
Compound (SMILES): Nc1nc2c(nnn2Cc2ccccc2F)c2nc(-c3ccco3)nn12
InChIKey: FAWMXISYTLUJHL-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 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 350.32, ALogP 1.9, HBA 9, HBD 1, PSA 112.95, QED 0.53
Compound (SMILES): CCc1cc(CNc2cc(CC)c(C)nc2O)c(OC)cc1C
InChIKey: CLSMMEOPBVDYIA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 314.43, ALogP 4.15, HBA 4, HBD 2, PSA 54.38, QED 0.84
Compound (SMILES): CCc1ccc(OC)c(CNc2cc(CC)c(C)nc2O)c1
InChIKey: RYMXRFRWLPSTHP-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 300.4, ALogP 3.84, HBA 4, HBD 2, PSA 54.38, QED 0.85
Compound (SMILES): CCc1ccc(CNc2cc(CC)c(C)nc2O)c(OC)c1
InChIKey: CWLVXHURNMJUMC-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 300.4, ALogP 3.84, HBA 4, HBD 2, PSA 54.38, QED 0.85
Compound (SMILES): NCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: ONXYROFDTAKFHY-NRFANRHFSA-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 414.5, ALogP 3.51, HBA 5, HBD 3, PSA 110.88, QED 0.43
Compound (SMILES): NCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: NVTMFRIWESHBNE-FQEVSTJZSA-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 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 400.48, ALogP 3.12, HBA 5, HBD 3, PSA 110.88, QED 0.47
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCCCN2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: QNSSBFOVPMNADJ-DEOSSOPVSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.58, ALogP 3.06, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): NC(=O)CC(N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: BPQXCHUOSLLJPB-KYIREOCBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-Protease, using a peptide hydrolysis assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 573.69, ALogP 0.25, HBA 7, HBD 7, PSA 179.8, QED 0.14
Compound (SMILES): COC(=O)CCC(=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
InChIKey: USXYHDOHWPGDLB-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 630.96, ALogP 10.06, HBA 7, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CSc1nc(O)c(C)c(C(C)c2c(F)cccc2F)n1
InChIKey: BJJHNPCGDRJFQW-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 296.34, ALogP 3.64, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LYMBPRXTWAXSBF-VMAPGKTHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-Protease, using a peptide hydrolysis assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 501.71, ALogP 4.28, HBA 5, HBD 3, PSA 90.9, QED 0.52
Compound (SMILES): CC(c1cc(O)nc(SC2CCCCC2)n1)c1c(F)cccc1F
InChIKey: CYLJSOXMKZQFQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.43, ALogP 5.04, HBA 4, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): CC(c1cc(=O)[nH]c(SC2CCCC2)n1)c1c(F)cccc1F
InChIKey: CHBMGMAGCOPBHF-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.41, ALogP 4.23, HBA 3, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): COc1cc2nc(Nc3c(C)cccc3Cl)c3cnc(CO)n3c2cc1OC
InChIKey: XULKLHXWPSHHTF-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 398.85, ALogP 4.1, HBA 7, HBD 2, PSA 80.91, QED 0.53
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIKey: QNXKYKKLKATIHL-KRWDZBQOSA-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 350.46, ALogP 2.5, HBA 4, HBD 3, PSA 101.65, QED 0.47
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1
InChIKey: FBXKQKLNWKCKSK-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro evaluation of inhibitory activity against Coagulation factor X in prothrombinase complex
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 476.56, ALogP 3.06, HBA 6, HBD 2, PSA 114.62, QED 0.44
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4cc5c(N)nccc5s4)C3=O)cc2c1
InChIKey: UEHSPPUZTYSQIQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro evaluation of inhibitory activity against Coagulation factor X in prothrombinase complex
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.59, ALogP 3.12, HBA 7, HBD 2, PSA 114.62, QED 0.44
Compound (SMILES): CN(C)[C@H]1CCc2ccccc2[C@H]1c1ccccc1
InChIKey: NLOSPVRQRDAXEJ-ZWKOTPCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCc1cc(NCc2c(C)cccc2OC)c(O)nc1C
InChIKey: ZKYHIMXGWDFCPF-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 286.38, ALogP 3.59, HBA 4, HBD 2, PSA 54.38, QED 0.88
Compound (SMILES): NCCCCN(CCCN)CCCc1ccccc1
InChIKey: QWFCKPIYVHJNER-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.43, ALogP 2.01, HBA 3, HBD 2, PSA 55.28, QED 0.6
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)c1cccs1
InChIKey: NDJRYOZGPUGFQI-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.63, ALogP 3.27, HBA 6, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): c1ccc(CCCNCCCNCCCCNCCCNCCCc2ccccc2)cc1
InChIKey: FJIXCJVDARMBER-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 438.7, ALogP 4.17, HBA 4, HBD 4, PSA 48.12, QED 0.22
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)nc(O)c3N2)cc1)C(=O)O
InChIKey: AFOJGUSQUHNDAR-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Inhibitory activity against mammalian Folyl-polyglutamate synthase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.47, ALogP 0, HBA 10, HBD 8, PSA 200.54, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)C(Cc1ccccc1)NCC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: VKWFIQOEMOOVBX-BOMBAVFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-Protease, using a peptide hydrolysis assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.65, ALogP 3.6, HBA 5, HBD 4, PSA 99.69, QED 0.41
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccncc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: PINXYVGXMYFCOO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 641.6, ALogP 5.11, HBA 7, HBD 1, PSA 107.22, QED 0.33
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4cccnc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: HYKVHMXJPZXOSZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 8.14 nM (pChEMBL 8.09000015258789)
Descriptors: MW 641.6, ALogP 5.11, HBA 7, HBD 1, PSA 107.22, QED 0.33
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)N4CCOCC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: QNQBWJMVOBQXKB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 8.72 nM (pChEMBL 8.0600004196167)
Descriptors: MW 710.7, ALogP 6.09, HBA 7, HBD 0, PSA 80.78, QED 0.25
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O
InChIKey: JDNVZVKHBJZAPU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 336.41, ALogP 3.98, HBA 3, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIKey: XGOJDBSLSPIZAZ-SFHVURJKSA-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 400.54, ALogP 2.3, HBA 5, HBD 3, PSA 118.72, QED 0.39