lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(I)cc(I)c2n1CC1CNCC2C1
InChIKey: PZHBDNKGVXGCFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.04, ALogP 1.76, HBA 3, HBD 1, PSA 34.03, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HBIADZKHMCJYMA-VQWOUNGCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 652.69, ALogP -4.13, HBA 9, HBD 10, PSA 305.06, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: MAKSXVQDFNAIOP-BMZSTWQHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 618.67, ALogP -4.54, HBA 9, HBD 9, PSA 307.56, QED 0.05
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: GPYDNKNVGLPQHE-BETHWKPISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen binding to Fibrinogen receptor
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 604.64, ALogP -4.93, HBA 9, HBD 9, PSA 307.56, QED 0.05
Compound (SMILES): NCCCC[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LTIDGEKEJCQKNB-WQSJQMPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen binding to Fibrinogen receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 633.68, ALogP -5.45, HBA 10, HBD 10, PSA 333.58, QED 0.04
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: YJWSFRWGHUOKEX-KKUMJFAQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 509.52, ALogP -3.04, HBA 8, HBD 9, PSA 272.55, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VNNMTZFLPCRBMP-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 652.69, ALogP -3.44, HBA 10, HBD 11, PSA 302.23, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PIVQYHTZYSKTOM-YRPNKDGESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 675.73, ALogP -2.66, HBA 9, HBD 11, PSA 297.79, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PIVQYHTZYSKTOM-MUGJNUQGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 675.73, ALogP -2.66, HBA 9, HBD 11, PSA 297.79, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CO)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JTZFJPHPFSHXBE-YFKTTZPYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 576.59, ALogP -5.4, HBA 10, HBD 11, PSA 302.23, QED 0.07
Compound (SMILES): CC(C)C[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZVWYSDIQMZGYAI-XGUBFFRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 602.67, ALogP -3.55, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LUAGPVPPCBTVMI-XGUBFFRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 626.65, ALogP -4.42, HBA 10, HBD 11, PSA 310.68, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JTZFJPHPFSHXBE-BJDJZHNGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 576.59, ALogP -5.4, HBA 10, HBD 11, PSA 302.23, QED 0.07
Compound (SMILES): S=c1cccc2n1CC1CNCC2C1
InChIKey: SXRPRXJTRLBYNK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 206.31, ALogP 1.92, HBA 3, HBD 1, PSA 16.96, QED 0.65
Compound (SMILES): O=c1ccc(Br)c2n1CC1CNCC2C1
InChIKey: QGUJDQNVLMZXLT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DMXRDQJVBMEHPP-OBHJWUNDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 668.69, ALogP -4.43, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DMXRDQJVBMEHPP-OREKCURGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 668.69, ALogP -4.43, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: UXLACDKTWCDPEZ-BJMMVJROSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 576.59, ALogP -5.56, HBA 9, HBD 9, PSA 307.56, QED 0.06
Compound (SMILES): O=c1c(Br)ccc2n1CC1CNCC2C1
InChIKey: DWDCLEHDNICBMI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LUAGPVPPCBTVMI-AJNGGQMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 626.65, ALogP -4.42, HBA 10, HBD 11, PSA 310.68, QED 0.07
Compound (SMILES): NC(=O)C[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LQQZROUEVYSTCD-USZNOCQGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 603.62, ALogP -5.72, HBA 10, HBD 10, PSA 327.59, QED 0.07
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LQQZROUEVYSTCD-BJDJZHNGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 603.62, ALogP -5.72, HBA 10, HBD 10, PSA 327.59, QED 0.07
Compound (SMILES): C[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: RNRNOOHZNNWVAO-RHYQMDGZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 560.59, ALogP -4.58, HBA 9, HBD 9, PSA 284.5, QED 0.08
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1N
InChIKey: JGWVBIHUBXXZBE-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.31, ALogP 2.8, HBA 4, HBD 1, PSA 52.55, QED 0.78
Compound (SMILES): Cc1nc2c(CCc3ccccc3)cccn2c1CC#N
InChIKey: XWYWQCJAVLHECB-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.36, ALogP 3.49, HBA 3, HBD 0, PSA 41.09, QED 0.73
Compound (SMILES): C[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: RNRNOOHZNNWVAO-BJDJZHNGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 560.59, ALogP -4.58, HBA 9, HBD 9, PSA 284.5, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2cccc(c2)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: GJTFLSXWEKTYAH-JYJNAYRXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 565.61, ALogP -2.06, HBA 8, HBD 9, PSA 252.9, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: XYOKUUVUGGBFHW-GUBZILKMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 489.51, ALogP -3.87, HBA 8, HBD 9, PSA 252.9, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: RGNVSYKVCGAEHK-GUBZILKMSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 490.47, ALogP -5.67, HBA 9, HBD 11, PSA 299.15, QED 0.05
Compound (SMILES): NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OBLNMUKJWUIHTD-JYJNAYRXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 566.57, ALogP -3.92, HBA 9, HBD 10, PSA 301.65, QED 0.05
Compound (SMILES): Clc1ccc(C2=CCCC3CCC2N3)cn1
InChIKey: TVSNVPGPFGAKPT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 234.73, ALogP 3.03, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RKSHZSNKMSLOIR-OBHJWUNDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 667.7, ALogP -5.02, HBA 10, HBD 11, PSA 331.08, QED 0.05
Compound (SMILES): CCCC1SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIKey: GEXLWFJEDGQQNS-AIOZOAKWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 588.64, ALogP -3.8, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: SFYVVTBVRQOHEJ-SRVKXCTJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 459.5, ALogP -2.94, HBA 7, HBD 8, PSA 252.32, QED 0.07
Compound (SMILES): CCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(=N)N)cc2)C1=O
InChIKey: VJDOPFARMOLELX-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 20 uM ADP with PPACK
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 361.4, ALogP 0.33, HBA 5, HBD 4, PSA 137.61, QED 0.31
Compound (SMILES): O=c1ccc(Cl)c2n1CC1CNCC2C1
InChIKey: FRJRAPCSCQSPBH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 224.69, ALogP 1.21, HBA 3, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): O=c1c(I)ccc2n1CC1CNCC2C1
InChIKey: GQVTUDRXPMPVRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 316.14, ALogP 1.16, HBA 3, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccc(C(F)(F)F)cc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NGANJPNQBBUQKM-TVISWJTBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 690.66, ALogP -2, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccc3ccccc3c2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CUNMRDASFORTJM-RBIKLVAFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 672.72, ALogP -1.86, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccccc2C(F)(F)F)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JUSVWLUTQHJJFB-TVISWJTBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 690.66, ALogP -2, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VSEAEAOBIZHMFV-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 636.69, ALogP -3.15, HBA 9, HBD 10, PSA 282, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CCEWOJIAQCICDN-XUXIUFHCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 586.63, ALogP -3.88, HBA 9, HBD 9, PSA 273.21, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PECKOTHCSJMAES-XLAORIBOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 636.69, ALogP -3.15, HBA 9, HBD 10, PSA 282, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ARNGIGOPGOEJCH-KKUMJFAQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 493.52, ALogP -2.54, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): NCC[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: QXAGSDSDBMVSQR-VIFPVBQESA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor
Measurement: IC50 > 140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 227.69, ALogP 2.25, HBA 2, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): NCC(CCC(=O)O)c1ccc(Cl)cc1
InChIKey: QPRNJZLJGQOETG-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor
Measurement: IC50 > 140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 227.69, ALogP 2.25, HBA 2, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: MQTBOXWGQFIMSZ-IGVFDEQQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 592.59, ALogP -6.38, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): CSCC[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: KXLMLPVYDRIZFO-CRWXNKLISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 620.71, ALogP -3.85, HBA 10, HBD 9, PSA 284.5, QED 0.06
Compound (SMILES): CSCC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: KXLMLPVYDRIZFO-XUXIUFHCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 620.71, ALogP -3.85, HBA 10, HBD 9, PSA 284.5, QED 0.06
Compound (SMILES): CC(C)(C)C[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BEIUZYAXIMVQKS-XQLPTFJDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 616.7, ALogP -3.16, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BEIUZYAXIMVQKS-AJNGGQMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 616.7, ALogP -3.16, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): CC(C)[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZWFZEAWYCOFELN-NEULZYRMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 588.64, ALogP -3.94, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
InChIKey: ZAWWBRCHHMNZIJ-AVGNSLFASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.56, ALogP -3.83, HBA 8, HBD 9, PSA 281.42, QED 0.05
Compound (SMILES): NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: HGTFBBYQMQGERJ-GUBZILKMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 518.48, ALogP -5.4, HBA 9, HBD 10, PSA 318.72, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: QGNISVMTFSLPEO-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 651.7, ALogP -4.04, HBA 10, HBD 11, PSA 308.02, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PAFICDQSPQMTGA-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 545.58, ALogP -5.36, HBA 9, HBD 10, PSA 287.79, QED 0.08
Compound (SMILES): C[C@@H](CC(=O)O)CC(=O)N1CCC2(CC1)CCN(c1ccc(C(=N)N)cc1)C2=O
InChIKey: UKLBLFWTHWVCSP-CQSZACIVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 20 uM ADP with PPACK
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 400.48, ALogP 1.82, HBA 4, HBD 3, PSA 127.79, QED 0.5
Compound (SMILES): NCC[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: QXAGSDSDBMVSQR-SECBINFHSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 227.69, ALogP 2.25, HBA 2, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)CCCC(=O)O)CC3)C2=O)cc1
InChIKey: LGMJTDJBKYJNMX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 20 uM ADP with PPACK
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 386.45, ALogP 1.57, HBA 4, HBD 3, PSA 127.79, QED 0.5
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)COCC(=O)O)CC3)C2=O)cc1
InChIKey: TWXBFWRQAKTFER-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 20 uM ADP with PPACK
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 388.42, ALogP 0.42, HBA 5, HBD 3, PSA 137.02, QED 0.48
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1
InChIKey: CMUNADRSMWGGGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 20 uM ADP with PPACK
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 387.44, ALogP 0.97, HBA 4, HBD 4, PSA 139.82, QED 0.44
Compound (SMILES): CCOC(=O)COC1CCN(C(=O)[C@H](C)NC(=O)c2ccc(/C(N)=N/O)cc2)CC1
InChIKey: WBNUCLPUOSXSNJ-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: inhibition of platelet aggregation in human platelet rich plasma
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.47, ALogP 0.47, HBA 7, HBD 3, PSA 143.55, QED 0.18
Compound (SMILES): NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LAWVRGYBVSVDED-JYJNAYRXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 550.57, ALogP -3.63, HBA 8, HBD 9, PSA 281.42, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JQQPAMCEEOBVRO-DWIZJWFLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 620.6, ALogP -5.9, HBA 10, HBD 11, PSA 342.36, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccc(-c3ccccc3)cc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DNYYJQPHMWSUJW-GAUDMLSGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 698.76, ALogP -1.35, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccccc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: XSBCDEUAXRNIMC-TVISWJTBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 622.66, ALogP -3.02, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): O=c1c(Br)cc(Br)c2n1CC1CNCC2C1
InChIKey: UIRFWXCFBPYLDL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 348.04, ALogP 2.08, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): O=c1c(Cl)cc(Cl)c2n1CC1CNCC2C1
InChIKey: MBFUUTUPEKSDBX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 259.14, ALogP 1.86, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CWEDQTIHVNMFPX-SKIZQQFTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 634.63, ALogP -5.51, HBA 10, HBD 11, PSA 342.36, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS(=O)(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PIRKTBPNORXZJD-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 684.69, ALogP -4.76, HBA 11, HBD 11, PSA 336.37, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: ULKYPKCVQKXPOK-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 546.56, ALogP -4.76, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: ISSFWLVXRAXPAT-DCGLDWPTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 544.57, ALogP -4.04, HBA 8, HBD 9, PSA 284.5, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CS(=O)(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: BYAJINXSXQREIN-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 578.56, ALogP -6.08, HBA 10, HBD 10, PSA 316.14, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NOGJEZSRANWTRH-OXKPXZTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 562.56, ALogP -5.74, HBA 9, HBD 10, PSA 305.06, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VSEAEAOBIZHMFV-MHORFTMASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 18460 nM (pChEMBL 4.730000019073486)
Descriptors: MW 636.69, ALogP -3.15, HBA 9, HBD 10, PSA 282, QED 0.07
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WVKRQRRDBUVAHI-DWIZJWFLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 619.61, ALogP -6.71, HBA 10, HBD 10, PSA 350.65, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CCEWOJIAQCICDN-XDQVBPFNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 586.63, ALogP -3.88, HBA 9, HBD 9, PSA 273.21, QED 0.08
Compound (SMILES): CC(C)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZWFZEAWYCOFELN-MRHIQRDNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 588.64, ALogP -3.94, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): C1=C(c2cccnc2)CC2CCC1N2
InChIKey: OWYJMZSLCXNXPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 186.26, ALogP 1.99, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
InChIKey: OLVDWCZCVVGDHW-PGUXBMHVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 502.53, ALogP -4.22, HBA 8, HBD 9, PSA 281.42, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PECKOTHCSJMAES-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 636.69, ALogP -3.15, HBA 9, HBD 10, PSA 282, QED 0.07
Compound (SMILES): CCC1SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIKey: PKIIHLJERYMZGK-TXRDPFJMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 574.62, ALogP -4.19, HBA 9, HBD 9, PSA 284.5, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2cccc(C(F)(F)F)c2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VEUVXVVWIPGJHE-TVISWJTBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 690.66, ALogP -2, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: BOHIOMJEXMWHQC-CYDGBPFRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 618.63, ALogP -4.52, HBA 10, HBD 11, PSA 319.3, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VNNMTZFLPCRBMP-MHORFTMASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 652.69, ALogP -3.44, HBA 10, HBD 11, PSA 302.23, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DFGWDLNQNIFHBN-SRVKXCTJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 560.59, ALogP -4.37, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LIVJMKKGGBCAKD-AJNGGQMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 617.69, ALogP -4.47, HBA 10, HBD 10, PSA 310.52, QED 0.06
Compound (SMILES): O=c1c(Cl)ccc2n1CC1CNCC2C1
InChIKey: NBGMTBMAENFSAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 224.69, ALogP 1.21, HBA 3, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): NCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BBQOZRDGEGTYPJ-XUXIUFHCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 603.66, ALogP -4.86, HBA 10, HBD 10, PSA 310.52, QED 0.06
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: JPTRMWXSXVJLJS-CYDGBPFRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 617.64, ALogP -5.33, HBA 10, HBD 10, PSA 327.59, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2cccc3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RUZPDEXRJNESMI-RBIKLVAFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 672.72, ALogP -1.86, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCNC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: KXTBADBGYGMUFO-SRVKXCTJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 560.59, ALogP -4.37, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HBIADZKHMCJYMA-SLIJORJISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 652.69, ALogP -4.13, HBA 9, HBD 10, PSA 305.06, QED 0.05
Compound (SMILES): O=c1c(I)cc(I)c2n1CC1CNCC2C1
InChIKey: PZHBDNKGVXGCFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.04, ALogP 1.76, HBA 3, HBD 1, PSA 34.03, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HBIADZKHMCJYMA-VQWOUNGCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 652.69, ALogP -4.13, HBA 9, HBD 10, PSA 305.06, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: MAKSXVQDFNAIOP-BMZSTWQHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 618.67, ALogP -4.54, HBA 9, HBD 9, PSA 307.56, QED 0.05
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: GPYDNKNVGLPQHE-BETHWKPISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 604.64, ALogP -4.93, HBA 9, HBD 9, PSA 307.56, QED 0.05
Compound (SMILES): NCCCC[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LTIDGEKEJCQKNB-WQSJQMPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 633.68, ALogP -5.45, HBA 10, HBD 10, PSA 333.58, QED 0.04
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: YJWSFRWGHUOKEX-KKUMJFAQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 509.52, ALogP -3.04, HBA 8, HBD 9, PSA 272.55, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VNNMTZFLPCRBMP-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 652.69, ALogP -3.44, HBA 10, HBD 11, PSA 302.23, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PIVQYHTZYSKTOM-YRPNKDGESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 675.73, ALogP -2.66, HBA 9, HBD 11, PSA 297.79, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PIVQYHTZYSKTOM-MUGJNUQGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 675.73, ALogP -2.66, HBA 9, HBD 11, PSA 297.79, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LUAGPVPPCBTVMI-XGUBFFRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 626.65, ALogP -4.42, HBA 10, HBD 11, PSA 310.68, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JTZFJPHPFSHXBE-BJDJZHNGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 576.59, ALogP -5.4, HBA 10, HBD 11, PSA 302.23, QED 0.07
Compound (SMILES): S=c1cccc2n1CC1CNCC2C1
InChIKey: SXRPRXJTRLBYNK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 206.31, ALogP 1.92, HBA 3, HBD 1, PSA 16.96, QED 0.65
Compound (SMILES): O=c1ccc(Br)c2n1CC1CNCC2C1
InChIKey: QGUJDQNVLMZXLT-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DMXRDQJVBMEHPP-OBHJWUNDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 668.69, ALogP -4.43, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DMXRDQJVBMEHPP-OREKCURGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 668.69, ALogP -4.43, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: UXLACDKTWCDPEZ-BJMMVJROSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 576.59, ALogP -5.56, HBA 9, HBD 9, PSA 307.56, QED 0.06
Compound (SMILES): O=c1c(Br)ccc2n1CC1CNCC2C1
InChIKey: DWDCLEHDNICBMI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LUAGPVPPCBTVMI-AJNGGQMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 626.65, ALogP -4.42, HBA 10, HBD 11, PSA 310.68, QED 0.07
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LQQZROUEVYSTCD-BJDJZHNGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 603.62, ALogP -5.72, HBA 10, HBD 10, PSA 327.59, QED 0.07
Compound (SMILES): C[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: RNRNOOHZNNWVAO-RHYQMDGZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 560.59, ALogP -4.58, HBA 9, HBD 9, PSA 284.5, QED 0.08