lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCS(=O)(=O)N[C@H](CC(=O)O)Cc1ccc(OCCCCC2CCNCC2)cc1
InChIKey: CWNQLICPLYLXCI-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.63, ALogP 3.34, 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)NCc1cccnc1
InChIKey: WKWIBMMQEIAMPI-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 391.51, ALogP 3.23, HBA 5, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): O=C1c2ccccc2C2(c3cc(Cl)cc(Cl)c3)SCCN12
InChIKey: HTXYQLNSTXZJNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 336.24, ALogP 4.4, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCCCOC(=O)C(=O)Nc1[nH]cnc1C(N)=O
InChIKey: RALWIMPOIBQRFD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 268.27, ALogP 0.18, HBA 5, HBD 3, PSA 127.17, QED 0.39
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CCl)CS(=O)(=O)C12
InChIKey: BSHHBVCILYRRFB-FTNKSUMCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 351.81, ALogP 0.43, HBA 6, HBD 0, PSA 89.98, QED 0.42
Compound (SMILES): NCCCNCCCCNCCCNCCCc1ccccc1
InChIKey: PKYFGEJYZNEXPN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 320.52, ALogP 1.91, HBA 4, HBD 4, PSA 62.11, QED 0.35
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)C/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIKey: DUQLHBZZOWMHBA-BINFHYMYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition against Growth factor receptor bound protein 2 binding using ELISA technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 702.79, ALogP 4.5, HBA 5, HBD 6, PSA 187.92, QED 0.15
Compound (SMILES): O=C1c2ccccc2C2(c3cccc4c3CCC4)SCCN12
InChIKey: AIHOBDQDDSOPCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.42, ALogP 3.58, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CCCCCC(=O)Nc1[nH]cnc1C(N)=O
InChIKey: KLMGEAKXVLBKAY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.26, ALogP 1.03, HBA 3, HBD 3, PSA 100.87, QED 0.63
Compound (SMILES): N[C@@H](Cc1ccccc1)C(O)CN[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: ZXAYJXSTNXHBQI-RVMAVILXSA-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 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 459.59, ALogP 1.89, HBA 5, HBD 5, PSA 107.61, QED 0.32
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: BEPSRRZBDUBAKD-IRXDYDNUSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.34, ALogP 5.34, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): CO[C@@H]1C(=O)N(C(C)=O)[C@@H]1/C(C)=C/c1ccccc1
InChIKey: QZPDCXJUBPDVED-HOQBHHMFSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 259.31, ALogP 1.86, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC1c2ccccc2CC1O
InChIKey: LNHYSNXQZLAEBY-KLMYQJMWSA-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 577.77, ALogP 4.14, HBA 6, HBD 4, PSA 111.13, QED 0.38
Compound (SMILES): C[C@@H]1COC2(c3ccccc3)c3ccccc3C(=O)N12
InChIKey: VTYRAULVRJDWJZ-MTATWXBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.31, ALogP 2.76, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): C[C@H]1CN2C(=O)c3ccccc3C2(c2ccccc2)O1
InChIKey: MRZJCUSMOAGLGY-WHUIICBVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.31, ALogP 2.76, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1ccc(C)c(C23SCCN2C(=O)c2ccccc23)c1
InChIKey: ZHPGQFKGHHGXAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 295.41, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cc1cccc(C23SCCN2C(=O)c2ccccc23)c1C
InChIKey: JIJBFEBNENJWBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 295.41, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](CC2=c3ccccc3=CCC2)CNC1=O
InChIKey: BTUVYXNBILEQJL-GZNVFMSSSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition against Growth factor receptor bound protein 2 binding using ELISA technique
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 690.78, ALogP 2.52, HBA 5, HBD 6, PSA 187.92, QED 0.19
Compound (SMILES): CC1(C)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](CC2=c3ccccc3=CCC2)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ZAVMSMAYSMBPEE-OYFLRRISSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition against Growth factor receptor bound protein 2 binding using ELISA technique
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 708.75, ALogP 1.3, HBA 6, HBD 7, PSA 225.22, QED 0.15
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)C12
InChIKey: NBHAMBQTQHPTSS-AMGKYWFPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 375.4, ALogP -0.24, HBA 8, HBD 0, PSA 116.28, QED 0.49
Compound (SMILES): CO[C@H]1C(=O)N2C3=C(COC3=O)CS(=O)(=O)C12
InChIKey: NXAVUKCCAFFKPX-UUEFVBAFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 259.24, ALogP -1.59, HBA 6, HBD 0, PSA 89.98, QED 0.42
Compound (SMILES): CC(C)=CCO/N=C1\CN2CCC1C2
InChIKey: CDDIWPZUHAJMSE-VAWYXSNFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of compound labeled by [3H]QNB in CHO cells selectively expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 194.28, ALogP 1.66, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2)CC1
InChIKey: PHXFLZQXEBYAEU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.39, ALogP 6.3, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(O)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: GUQRTYIJUZWIBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 386.5, ALogP 4.7, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)N4CCCCC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: LCDCUQMYABQNGI-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 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 708.73, ALogP 7.24, HBA 6, HBD 0, PSA 71.55, QED 0.22
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3cccnc3)C2)cc(OC)c1OC
InChIKey: OODXEPDKPLMODS-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 = 567 nM (pChEMBL 6.25)
Descriptors: MW 572.71, ALogP 3.8, HBA 7, HBD 1, PSA 107.22, QED 0.39
Compound (SMILES): O=C(c1cccs1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: MMFZKXHXJMXHLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.42, ALogP 5.82, HBA 3, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCC2CCCC2)cc1
InChIKey: ZWSLZNQUHYXHMN-ZROIWOOFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 303.38, ALogP 3.78, HBA 3, HBD 1, PSA 58.89, QED 0.86
Compound (SMILES): CCCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: QIUNVEBLUOXDKU-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.57, ALogP 4.36, HBA 4, HBD 3, PSA 116.71, QED 0.25
Compound (SMILES): Nc1nc2c(nnn2Cc2ccc(F)cc2)c2nc(-c3ccco3)nn12
InChIKey: IQDKTIJOZQVOAO-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 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 350.32, ALogP 1.9, HBA 9, HBD 1, PSA 112.95, QED 0.53
Compound (SMILES): Nc1nc2c(nnn2Cc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: HTOCGMLOQABFRG-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 332.33, ALogP 1.76, HBA 9, HBD 1, PSA 112.95, QED 0.54
Compound (SMILES): COc1ccc(C(CC(=O)O)N2CCc3cc(OCc4ccc(C(=N)N)cc4)ccc3C2=O)cc1
InChIKey: UMCXVXKMMRHSOF-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 473.53, ALogP 3.77, HBA 5, HBD 3, PSA 125.94, QED 0.32
Compound (SMILES): c1ccc(CCCNCCCCN(CCCNCCCc2ccccc2)CCCc2ccccc2)cc1
InChIKey: SDRYSJINSXWXST-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 499.79, ALogP 6.54, HBA 3, HBD 2, PSA 27.3, QED 0.16
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CO/N=C2\C=C\C=C/[C@H]3O[C@@H]3C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3C2)cc1
InChIKey: YNDANYSKUQCMHH-WCMCAFRMSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 584.07, ALogP 4.98, HBA 9, HBD 3, PSA 133.22, QED 0.24
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)cc3)C2)cc(OC)c1OC
InChIKey: SIJRUMGCKUFQJL-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 = 8.62 nM (pChEMBL 8.0600004196167)
Descriptors: MW 606.16, ALogP 5.06, HBA 6, HBD 1, PSA 94.33, QED 0.35
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WZMVQZJKOVPVGZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP
Measurement: IC50 = 6.19 nM (pChEMBL 8.210000038146973)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
InChIKey: LFEFDECYHDBXPR-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 = 9.76 nM (pChEMBL 8.010000228881836)
Descriptors: MW 607.7, ALogP 4.68, HBA 6, HBD 1, PSA 94.33, QED 0.36
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)Nc2ccccc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: YBZJJIHDZZMHNY-LNTKESCJSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 512.95, ALogP 4.13, HBA 8, HBD 3, PSA 129.98, QED 0.32
Compound (SMILES): CC(=O)CCCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: XBEDAMVJWVPVDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.31, ALogP 0.19, HBA 7, HBD 0, PSA 78.89, QED 0.73
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CS2)cc1
InChIKey: GZMWGZHXHSTIMC-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.49, ALogP 3.37, HBA 4, HBD 0, PSA 18.84, QED 0.85
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(C)nc3ccccc32)cc1
InChIKey: WBOPWSGPXLCXQU-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 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 507.68, ALogP 6.73, HBA 6, HBD 0, PSA 48.11, QED 0.14
Compound (SMILES): COCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: ALMYMTBIMMGZFT-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 439.51, ALogP 2.82, HBA 5, HBD 3, PSA 125.94, QED 0.28
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)Cc1ccccc1
InChIKey: IWAXDMYAVCCIQY-DEOSSOPVSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.62, ALogP 3.35, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccc(CCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: DZYIMYFWSGXZFR-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.61, ALogP 4.48, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CO[C@H]1C(=O)N([C@@H](C2SCCCS2)C2OC(C)(C)OC2C2COC(C)(C)O2)[C@H]1/C=C/c1ccccc1
InChIKey: LTAXSVOOLNJEMR-OUCPSYQKSA-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 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 535.73, ALogP 4.16, HBA 8, HBD 0, PSA 66.46, QED 0.48
Compound (SMILES): COc1ccc(Br)cc1C1=N[C@@H](CN2CCN(c3ccccc3)CC2)CO1
InChIKey: LKDKZDZBTSCLCY-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.35, ALogP 3.43, HBA 5, HBD 0, PSA 37.3, QED 0.73
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)Nc2cccnc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: XMJMCHDPQSBEPP-ZJVMQZEVSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 513.93, ALogP 3.53, HBA 9, HBD 3, PSA 142.87, QED 0.32
Compound (SMILES): C[C@@H]1OC(c2ccccc2)=N[C@H]1CN1CCN(c2ccccc2)CC1
InChIKey: JNZNIWXTQKSJBP-PXNSSMCTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.45, ALogP 3.04, HBA 4, HBD 0, PSA 28.07, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CO/N=C2\C=C\C=C/[C@H]3O[C@@H]3C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3C2)cc1
InChIKey: JVNSKDYNTNGTCA-GAAAHNEISA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 542.97, ALogP 4.14, HBA 9, HBD 3, PSA 139.21, QED 0.29
Compound (SMILES): COc1ccc(Br)cc1C1=N[C@@H](CN2CCN(c3ccccc3)CC2)[C@@H](C)O1
InChIKey: XHTCEJWQQIHAOR-UZLBHIALSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 444.37, ALogP 3.81, HBA 5, HBD 0, PSA 37.3, QED 0.7
Compound (SMILES): CCCCSc1nc(N)c(NC=O)c(O)n1
InChIKey: UAKWTWIWSFFGDZ-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 242.3, ALogP 1.22, HBA 6, HBD 3, PSA 101.13, QED 0.3
Compound (SMILES): CCOC(=S)SCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC)C2S(=O)(=O)C1
InChIKey: VJISLZYNDONBPE-AMGKYWFPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 437.56, ALogP 1.25, HBA 9, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nnc(C)s3)CS(=O)(=O)C12
InChIKey: VYFJNQISJFPEOA-AMGKYWFPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 447.56, ALogP 1.15, HBA 10, HBD 0, PSA 115.76, QED 0.37
Compound (SMILES): COC(=O)CNC(=O)CO/N=C1\C=C\C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIKey: BIAHWOQIACKPDN-RBBUMYCGSA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 508.91, ALogP 1.78, HBA 10, HBD 3, PSA 156.28, QED 0.31
Compound (SMILES): CCCC[C@@H]1C(=O)N(C(C)=O)[C@@H]1/C(C)=C/c1ccccc1
InChIKey: AROPFZXJVVYVTM-AONBVXOQSA-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 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 285.39, ALogP 3.65, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1
InChIKey: YUDGHBDJGIBNNN-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 460.6, ALogP 3.21, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: BLFXKDDGAIEYJZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 452.6, ALogP 3.98, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cccc2c1nc(Nc1c(Cl)cccc1Cl)c1cncn12
InChIKey: PAFSZINPBPSLBT-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 374.19, ALogP 4.84, HBA 6, HBD 1, PSA 85.36, QED 0.41
Compound (SMILES): COC(=O)c1cccc2c1nc(Nc1c(C)cccc1Cl)c1cncn12
InChIKey: CJZVMFCILGQCIJ-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 366.81, ALogP 4.37, HBA 6, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: BZWOXDZOFUFDTL-OFDSZCOQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 758.96, ALogP -0.39, HBA 9, HBD 8, PSA 255.15, QED 0.08
Compound (SMILES): O=C1c2ccccc2C2(c3ccncc3)SCCN12
InChIKey: UIDOWYXKSYJWBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.34, ALogP 2.49, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=C1c2ccccc2C2(c3cccnc3)SCCN12
InChIKey: VQGQQBQJHDBNDY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.34, ALogP 2.49, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CSc1nc(O)c2[nH]c(-c3ccccc3)nc2n1
InChIKey: DDMHUGDTQVMKPS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 258.31, ALogP 2.45, HBA 5, HBD 2, PSA 74.69, QED 0.55
Compound (SMILES): Oc1[nH]c(S)nc2nc(-c3ccccc3)nc1-2
InChIKey: SPKQQINEKCOXTJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 244.28, ALogP 1.97, HBA 5, HBD 3, PSA 74.69, QED 0.45
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nc[nH]n3)CS(=O)(=O)C12
InChIKey: YGOSVTHIJKLESH-NUHJPDEHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 416.48, ALogP 0.1, HBA 9, HBD 1, PSA 131.55, QED 0.4
Compound (SMILES): COCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC)C2S(=O)(=O)C1
InChIKey: KQDQGZHDQUMLMJ-NUHJPDEHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.39, ALogP -0.16, HBA 7, HBD 0, PSA 99.21, QED 0.51
Compound (SMILES): CCN(CC)CCNC(=O)CO/N=C1\C=C\C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIKey: DCKIPTMXBWULFX-PVMWYJNOSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.03, ALogP 2.95, HBA 9, HBD 3, PSA 133.22, QED 0.26
Compound (SMILES): CCOCCNC(=O)CO/N=C1\C=C\C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIKey: PHPBXALSGRFDIK-SWHMRWTFSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.96, ALogP 2.65, HBA 9, HBD 3, PSA 139.21, QED 0.22
Compound (SMILES): COc1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
InChIKey: XUHZKMVIYNKZCJ-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 338.8, ALogP 4.6, HBA 5, HBD 1, PSA 51.45, QED 0.59
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(N3CCOCC3)ccc2n2cncc12
InChIKey: USIZQXISOMYKLX-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.88, ALogP 4.42, HBA 6, HBD 1, PSA 54.69, QED 0.56
Compound (SMILES): CCCC[C@@H]1C(=O)N(C(C)=O)[C@@H]1C(C)=O
InChIKey: IWLSHAKMCNMBMN-VHSXEESVSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00774
Assay: The compound was evaluated in vitro for the inhibition of rat leukocyte elastase(RLE)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 211.26, ALogP 1.14, HBA 3, HBD 0, PSA 54.45, QED 0.66
Compound (SMILES): CO[C@@H]1C(=O)N(C(C)=O)[C@@H]1C(C)=O
InChIKey: ANAUDZOIXHBUAB-RQJHMYQMSA-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 185.18, ALogP -0.65, HBA 4, HBD 0, PSA 63.68, QED 0.54
Compound (SMILES): O=Cc1cc(O)c(C=O)c(C(=O)c2cccc(O)c2O)c1
InChIKey: SZNCPOMWHKSBFW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 286.24, ALogP 1.66, HBA 6, HBD 3, PSA 111.9, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)NCCO)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: MUMSVJJOELUQAZ-NYKRIZFTSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.9, ALogP 1.6, HBA 9, HBD 4, PSA 150.21, QED 0.28
Compound (SMILES): CCOc1ccc2sc(Sc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4O)cc3)nc2c1
InChIKey: LZQMTWKRWSQWIR-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 491.42, ALogP 7.11, HBA 6, HBD 2, PSA 71.45, QED 0.3
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)NCC2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: QOCOZSGUSFFUNZ-RYDCZDFYSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 533.02, ALogP 4.19, HBA 8, HBD 3, PSA 129.98, QED 0.29
Compound (SMILES): Cc1cccc(C23SCCN2C(=O)c2ccccc23)n1
InChIKey: BRGBZAQYJOQKQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 282.37, ALogP 2.79, HBA 3, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)NC2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: QUQQNKQLYWEDEP-LNTKESCJSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.99, ALogP 3.94, HBA 8, HBD 3, PSA 129.98, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: BZWOXDZOFUFDTL-BFWZOSTKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 758.96, ALogP -0.39, HBA 9, HBD 8, PSA 255.15, QED 0.08
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccccc1
InChIKey: WRUVOSYKHXGAQN-QQJNOOCOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 573.76, ALogP 3.13, HBA 6, HBD 3, PSA 125.04, QED 0.42
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)S(=O)(=O)c1ccccc1
InChIKey: HOUHLOFMBSYNBO-UODIDJSMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 588.73, ALogP 1.34, HBA 7, HBD 4, PSA 168.13, QED 0.32
Compound (SMILES): O=C1c2ccccc2C2(c3ccccn3)SCCN12
InChIKey: WBMZBGYGDAPXDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 268.34, ALogP 2.49, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)NC2CCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: BDQGPVQEHRFNGB-XGKSXZSCSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.97, ALogP 3.55, HBA 8, HBD 3, PSA 129.98, QED 0.32
Compound (SMILES): COc1ccc(C2=NNC(=O)C3CC=CCC23)cc1OC
InChIKey: MRBFFQVXMIGKST-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human recombinant DAT expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 2.12, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): CC(C)Sc1nc(O)cc(C(C)c2ccccc2)n1
InChIKey: KKMFFHPURCAYNN-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 274.39, ALogP 3.83, HBA 4, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CC(c1ccccc1)c1cc(O)nc(SC2CCCC2)n1
InChIKey: FYTVFEIQYGAZEO-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 300.43, ALogP 4.37, HBA 4, HBD 1, PSA 46.01, QED 0.85
Compound (SMILES): CCc1cc(NCc2cc3c(nc2OC)CCCC3)c(O)nc1C
InChIKey: AKMOFCCUOFEFKO-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 327.43, ALogP 3.55, HBA 5, HBD 2, PSA 67.27, QED 0.88
Compound (SMILES): CCc1cc(NCc2cc(C)c(C)nc2OC)c(O)nc1C
InChIKey: HMYOYYAKSLLNNF-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 301.39, ALogP 3.29, HBA 5, HBD 2, PSA 67.27, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Sc2ccc3ccccc3n2)cc1)c1cc(Cl)cc(Cl)c1O
InChIKey: MVYUKHRHTBOHBG-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.34, ALogP 6.65, HBA 4, HBD 2, PSA 62.22, QED 0.37
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cccc(C)c4O)cc3)sc2c1
InChIKey: GBRSYRCTJQSJHF-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 436.56, ALogP 6.11, HBA 6, HBD 2, PSA 71.45, QED 0.38
Compound (SMILES): Nc1ccc2c(c1)C1(c3ccccc3)SCCN1C2=O
InChIKey: XQDYHKPBFXMTHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.37, ALogP 2.67, HBA 3, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C2(c3ccccc3)SCCN12
InChIKey: LHQJLLPZMOMOLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.35, ALogP 3, HBA 4, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): COc1ccc2c(c1)C(=O)N1CCSC21c1ccccc1
InChIKey: ZLRMMZNBKHESFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.38, ALogP 3.1, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CCCCCSc1nc(O)c2[nH]cnc2n1
InChIKey: HRVGOCBPYAWHNA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 238.32, ALogP 2.34, HBA 5, HBD 2, PSA 74.69, QED 0.47
Compound (SMILES): CCCCCCSc1nc(N)c(NC=O)c(O)n1
InChIKey: VILKNUJQRFKFOC-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 270.36, ALogP 2.01, HBA 6, HBD 3, PSA 101.13, QED 0.29
Compound (SMILES): CCN(CC)c1ccc2c(c1)nc(Nc1c(C)cccc1Cl)c1cncn12
InChIKey: LRFWSZJBZIRADC-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.9, ALogP 5.43, HBA 5, HBD 1, PSA 45.46, QED 0.5
Compound (SMILES): CCc1cc(NCc2cc3ccccc3nc2OC)c(O)nc1C
InChIKey: BMFQESNBBBGHEM-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 323.4, ALogP 3.83, HBA 5, HBD 2, PSA 67.27, QED 0.75
Compound (SMILES): CCc1cc(NCc2cc(CC)c(C)nc2OC)c(O)nc1C
InChIKey: IUKVADMYSQZSIH-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 315.42, ALogP 3.54, HBA 5, HBD 2, PSA 67.27, QED 0.85
Compound (SMILES): CCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: CHBRURPHFLGEIH-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.46, ALogP 2.8, HBA 4, HBD 3, PSA 116.71, QED 0.47
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2Cc2ccc(Cn3c(-c4ccc(OCCCN(CC)CC)cc4)nc4ccccc43)cc2)cc1
InChIKey: KILHLNJNPKNQHO-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 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 749.02, ALogP 10.04, HBA 8, HBD 0, PSA 60.58, QED 0.07
Compound (SMILES): COc1ccc2c(c1)C1(c3ccccc3)SCCN1C2=O
InChIKey: INLLGWCIYZJZPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 297.38, ALogP 3.1, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CCCCSc1nc(O)c2[nH]cnc2n1
InChIKey: WXZZQXYAWULBOZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 224.29, ALogP 1.95, HBA 5, HBD 2, PSA 74.69, QED 0.47
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C[S+]([O-])c3ccccc3)CS(=O)(=O)C12
InChIKey: DPYPORNIUGOSQS-NRNSTXTMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 441.53, ALogP 1, HBA 7, HBD 0, PSA 113.04, QED 0.38
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cccc(Cl)c4O)cc3)sc2c1
InChIKey: KCGKJMZVZDJTKT-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): CN1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: PSSMSADYPZZWDS-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.47, ALogP 3.25, HBA 4, HBD 1, PSA 44.39, QED 0.69
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc5c(N)nccc5cc4OC)C3=O)cc2c1
InChIKey: RTZPSFNQGNYELJ-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 506.58, ALogP 3.07, HBA 7, HBD 2, PSA 123.85, QED 0.39
Compound (SMILES): CCOCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: OZUJBTSZPLKRCK-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 453.54, ALogP 3.21, HBA 5, HBD 3, PSA 125.94, QED 0.26
Compound (SMILES): CCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: GSTZAOFWGHWBGY-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 409.49, ALogP 3.19, HBA 4, HBD 3, PSA 116.71, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: WWABSSMRPUCUEJ-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 442.56, ALogP 4.83, HBA 5, HBD 1, PSA 53.62, QED 0.4
Compound (SMILES): C(=C/Cn1c(-c2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2)nc2ccccc21)\Cn1c(-c2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2)nc2ccccc21
InChIKey: PDRHZVHAACZKMF-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 877.15, ALogP 10.16, HBA 10, HBD 0, PSA 67.06, QED 0.06
Compound (SMILES): CCCC[C@H]1C(=O)N([C@@H](C2SCCCS2)C2OC(C)(C)OC2C2COC(C)(C)O2)[C@H]1/C(C)=C/c1ccccc1
InChIKey: GAGJUJQCPHXLRS-FDRDBHTISA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 575.84, ALogP 6.34, HBA 7, HBD 0, PSA 57.23, QED 0.32
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2c(N3CCOCC3)cccc2n2cncc12
InChIKey: OXGBMPASCCYPGM-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.88, ALogP 4.42, HBA 6, HBD 1, PSA 54.69, QED 0.56
Compound (SMILES): CCN(CC)c1cccc2c1nc(Nc1c(C)cccc1Cl)c1cncn12
InChIKey: BEVAFJKWLTVEMG-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.9, ALogP 5.43, HBA 5, HBD 1, PSA 45.46, QED 0.5
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2c(N(C)C)cccc2n2cncc12
InChIKey: GNLCBVRAJXMVTH-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.84, ALogP 4.65, HBA 5, HBD 1, PSA 45.46, QED 0.58
Compound (SMILES): CCCC[C@@H]1C(=O)N([C@@H](C2SCCCS2)C2OC(C)(C)OC2C2COC(C)(C)O2)[C@@H]1/C(C)=C/c1ccccc1
InChIKey: GAGJUJQCPHXLRS-DLFFHAJJSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 575.84, ALogP 6.34, HBA 7, HBD 0, PSA 57.23, QED 0.32
Compound (SMILES): CC(C)Sc1nc(O)cc(C(C)c2cccc3ccccc23)n1
InChIKey: LDUKMLGVURLVHG-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 324.45, ALogP 4.99, HBA 4, HBD 1, PSA 46.01, QED 0.54
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: VBJKFPWGBOZOKY-IBGZPJMESA-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 376.5, ALogP 2.76, HBA 4, HBD 3, PSA 87.66, QED 0.52