lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cncc(OC[C@@H]2CCCN2C)c1
InChIKey: SCCWLILDZVYJOK-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 234.34, ALogP 2.51, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): Cc1ccc(OC[C@@H]2CCCN2C)cn1
InChIKey: TVHADAVXMVXMBF-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 206.29, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): NCCCCCCOc1ccc(C[C@H](N)C(=O)O)cc1
InChIKey: PITNZYLLYYNQQR-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 280.37, ALogP 1.54, HBA 4, HBD 3, PSA 98.57, QED 0.56
Compound (SMILES): CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: XXHNUNHQSBTARI-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 468.59, ALogP 4.5, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): C[C@@](Cc1ccc(OCCCCC2CCNCC2)cc1)(NC(=O)OCc1ccccc1)C(=O)O
InChIKey: IKOXACPWIICGEL-MHZLTWQESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 468.59, ALogP 4.55, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): NCCCCCCOc1ccc(CCC(=O)O)cc1
InChIKey: ACOZRYVAIZLYNI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.35, ALogP 2.6, HBA 3, HBD 2, PSA 72.55, QED 0.64
Compound (SMILES): Cc1ccncc1OC[C@@H]1CCCN1C
InChIKey: WYBSJZOMLJBUFE-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 206.29, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): CN1CCC[C@H]1COc1cncc(Br)c1
InChIKey: POLGUMBPWIMIIS-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 271.16, ALogP 2.32, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CCc1cncc(OC[C@@H]2CCCN2C)c1
InChIKey: YPRIYJCKZGHGSZ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 220.32, ALogP 2.12, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCN(CCC(=O)O)C3=O)cc1
InChIKey: OEBXTGVVRVDIKC-UHFFFAOYSA-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 (PRP)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 367.41, ALogP 2.02, HBA 4, HBD 3, PSA 116.71, QED 0.51
Compound (SMILES): Cc1cncc(OC[C@@H]2CCCN2C)c1
InChIKey: MEIQBWLEAFDUMI-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 206.29, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): CN1CCC[C@H]1COc1ccc(Br)nc1
InChIKey: SRUATDCXFZEINU-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 271.16, ALogP 2.32, HBA 3, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): CN1CCC[C@H]1COc1ccc(Cl)nc1
InChIKey: BFSJLIOTBDRFBB-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 226.71, ALogP 2.21, HBA 3, HBD 0, PSA 25.36, QED 0.74
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1C
InChIKey: RJVWDVTXZQWCCU-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 206.29, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): CCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: SYZJEOIBDYXQLR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.54, ALogP 3.97, HBA 4, HBD 3, PSA 116.71, QED 0.28
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)CCc1ccccc1
InChIKey: YIXARHAPCWFRHL-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 488.65, ALogP 3.39, HBA 5, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: YTELIGCQKMJCRA-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 398.53, ALogP 1.78, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: LDXVYOIMEMOQSL-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.58, ALogP 2.56, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)/C=C/c1ccccc1
InChIKey: QEXWTOADSWLCPW-UGOOHZPOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 486.63, ALogP 3.82, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(OCCCC2CCNCC2)cc1)NC(=O)OCc1ccccc1
InChIKey: LUPALNIIBOLWET-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 454.57, ALogP 4.16, HBA 5, HBD 3, PSA 96.89, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCC2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: LNURPKGGIDLTMV-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 440.54, ALogP 3.77, HBA 5, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OC/C=C/CC2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: CZIDEWQWZZUFAZ-JVPDDCAZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.55, ALogP 3.93, HBA 5, HBD 3, PSA 96.89, QED 0.45
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: PCSTYAWFKNTZEG-DEOSSOPVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human umbilical vein endothelial cell adhesion to vitronectin
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 454.57, ALogP 4.16, HBA 5, HBD 3, PSA 96.89, QED 0.42
Compound (SMILES): NCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: ONXYROFDTAKFHY-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 414.5, ALogP 3.51, HBA 5, HBD 3, PSA 110.88, QED 0.43
Compound (SMILES): NCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: NVTMFRIWESHBNE-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 400.48, ALogP 3.12, HBA 5, HBD 3, PSA 110.88, QED 0.47
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCCCN2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: QNSSBFOVPMNADJ-DEOSSOPVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.58, ALogP 3.06, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIKey: QNXKYKKLKATIHL-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 350.46, ALogP 2.5, HBA 4, HBD 3, PSA 101.65, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)c1cccs1
InChIKey: NDJRYOZGPUGFQI-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.63, ALogP 3.27, HBA 6, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIKey: XGOJDBSLSPIZAZ-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 400.54, ALogP 2.3, HBA 5, HBD 3, PSA 118.72, QED 0.39
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: P05106
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): 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: P05106
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): 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: P05106
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): 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: P05106
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: P05106
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: P05106
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): 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: P05106
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: P05106
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=Cc1cc(O)c(C=O)c(C(=O)c2cccc(O)c2O)c1
InChIKey: SZNCPOMWHKSBFW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
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): 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: P05106
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): 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: P05106
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: P05106
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): 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: P05106
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
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: XDEWIXHOHKDTAW-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.47, ALogP 2.37, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): CN1CCN(CCCOc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)cc2)CC1
InChIKey: ZVGNEAQCBGKTTQ-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 455.56, ALogP 2.63, HBA 6, HBD 2, PSA 91.34, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCN2CCCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: SLZPSLYPHRPPCC-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 426.51, ALogP 3.47, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): CC(=O)N[C@@H]1CSSC[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: HURPVXRLYUYEPQ-FDYHWXHSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 592.66, ALogP -3.93, HBA 10, HBD 9, PSA 284.5, QED 0.06
Compound (SMILES): CCCCCCCCOc1ccc2[nH]c3cnc(C(=O)OCC)c(CC)c3c2c1
InChIKey: IOHRVXCBCFUKHA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for GABA-A alpha-5-beta-3-gamma-2 receptor expressed in L (tk-) cells
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.53, ALogP 6.19, HBA 4, HBD 1, PSA 64.21, QED 0.31
Compound (SMILES): CCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: AIWIIFQDNNXGPT-UHFFFAOYSA-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 (PRP).
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.51, ALogP 3.58, HBA 4, HBD 3, PSA 116.71, QED 0.4
Compound (SMILES): CC1(C)SSCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H]1C(N)=O
InChIKey: PIYMZSDMOHRSGP-SPHQYWNNSA-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 (PRP).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 846.01, ALogP -1.67, HBA 11, HBD 10, PSA 326.39, QED 0.06
Compound (SMILES): CC(C)(C)NCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: OXODAKHTGLLQML-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.53, ALogP 3.77, HBA 5, HBD 3, PSA 96.89, QED 0.47
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: CDHVLQSLOGCKJZ-QWAKEFERSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 444.53, ALogP 2.74, HBA 6, HBD 4, PSA 117.12, QED 0.42
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IACNLTVRZIHFQK-XIRDDKMYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 532.56, ALogP -2.26, HBA 7, HBD 9, PSA 268.11, QED 0.07
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIKey: RGSDGEAMXHPJSB-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.46, ALogP 1.13, HBA 5, HBD 3, PSA 118.72, QED 0.48
Compound (SMILES): c1ccc(COc2cc3c4ccccc4nc-3c[nH]2)cc1
InChIKey: FUULVCWWUPGUMY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 274.32, ALogP 4.25, HBA 2, HBD 1, PSA 37.91, QED 0.61
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): NCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: IVAAOUHMZLTNLB-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 428.53, ALogP 3.9, HBA 5, HBD 3, PSA 110.88, QED 0.39
Compound (SMILES): CC(C)CCOc1cc2c3ccccc3nc-2c[nH]1
InChIKey: ZLAPTIDQRXJQQL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 254.33, ALogP 4.09, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CCCCS(=O)(=O)N[C@H](CC(=O)O)Cc1ccc(OCCCC2CCNCC2)cc1
InChIKey: KNHAFBVTSZFRPS-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): COC(=O)c1ccc(C(CC(=O)O)N2CCc3cc(OCc4ccc(C(=N)N)cc4)ccc3C2=O)cc1
InChIKey: PWANTTYQXHLCDY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 501.54, ALogP 3.55, HBA 6, HBD 3, PSA 143.01, QED 0.23
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCN(C(CC(=O)O)c2ccccc2)C3=O)cc1
InChIKey: LJTHACNOIKFRMZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.5, ALogP 3.76, HBA 4, HBD 3, PSA 116.71, QED 0.36
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: KLGVXERPEPOIFU-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 418.58, ALogP 3.93, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: WCRSXUOLWFUOFH-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 404.55, ALogP 3.54, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): CC(=O)Oc1cc(C=O)cc(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1C=O
InChIKey: MAAWYCFLRIXFOO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 412.35, ALogP 2.32, HBA 9, HBD 0, PSA 130.11, QED 0.29
Compound (SMILES): COCCOCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: NDASQLLEHAQFHQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.51, ALogP 2.05, HBA 6, HBD 3, PSA 135.17, QED 0.25
Compound (SMILES): O=C(O)CCc1ccc(OCCCCC2CCNCC2)cc1
InChIKey: QGYSOUNOYAAGCM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 305.42, ALogP 3.25, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): CCCCS(=O)(=O)N[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCCN2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: QJXCEHUKBCPPNK-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.56, ALogP 2.67, HBA 6, HBD 3, PSA 100.13, QED 0.42
Compound (SMILES): NCCCCCCOc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(=O)O)cc1
InChIKey: SETDXHJOPLYSCH-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.56, ALogP 2.7, HBA 5, HBD 3, PSA 118.72, QED 0.39
Compound (SMILES): NCCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: JFPPNMCJDHWZDM-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 442.56, ALogP 4.29, HBA 5, HBD 3, PSA 110.88, QED 0.36
Compound (SMILES): Cc1ccc(C(CN)CC(=O)O)s1
InChIKey: RPNWEWXYTFWDTR-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 199.28, ALogP 1.57, HBA 3, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): Cc1ccc(C(CN)CC(=O)O)o1
InChIKey: PGYJNLYVCJDULF-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 183.21, ALogP 1.11, HBA 3, HBD 2, PSA 76.46, QED 0.73
Compound (SMILES): NCC(CC(=O)O)c1ccc(Cl)s1
InChIKey: CDFQDLUHBLZCGL-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Binding affinity to GABA-B receptor (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 219.69, ALogP 1.92, HBA 3, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): NCC(CC(=O)O)c1cc(Br)cs1
InChIKey: VQHITWOESIJQLI-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 264.14, ALogP 2.03, HBA 3, HBD 2, PSA 63.32, QED 0.87
Compound (SMILES): CN(C)CC(C)(C)CNCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: WMAJCPUSBHMEGC-DEOSSOPVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 485.63, ALogP 3.56, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): CC(C)(C)CC(C)(C)NCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: OQZKMIMFVBZTEQ-DEOSSOPVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.64, ALogP 5.18, HBA 5, HBD 3, PSA 96.89, QED 0.34
Compound (SMILES): CC(C)(C)NCCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIKey: HKXOHUGHTSMLMQ-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 394.51, ALogP 3.36, HBA 5, HBD 3, PSA 96.89, QED 0.56
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIKey: XPBNOXAUOAVKAG-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.51, ALogP 3.28, HBA 4, HBD 3, PSA 101.65, QED 0.41
Compound (SMILES): CCCCc1cncc(OC[C@@H]2CCCN2C)c1
InChIKey: KJKJEMGOLPUHLS-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibitory concentration to antagonise cation efflux in nAChR subtype human alpha3betaX, expressed in IMR-32 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.37, ALogP 2.9, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): CCCc1cncc(OC[C@@H]2CCCN2C)c1
InChIKey: SCCWLILDZVYJOK-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibitory concentration to antagonise cation efflux in nAChR subtype human alpha3betaX, expressed in IMR-32 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 234.34, ALogP 2.51, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): CCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: SYZJEOIBDYXQLR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 0.1% bovine serum albumin (BSA)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.54, ALogP 3.97, HBA 4, HBD 3, PSA 116.71, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: PCSTYAWFKNTZEG-DEOSSOPVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 454.57, ALogP 4.16, HBA 5, HBD 3, PSA 96.89, QED 0.42
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: P05106
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 0.1% bovine serum albumin (BSA)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.57, ALogP 4.36, HBA 4, HBD 3, PSA 116.71, QED 0.25
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: P05106
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 0.1% bovine serum albumin (BSA)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.54, ALogP 3.21, HBA 5, HBD 3, PSA 125.94, QED 0.26
Compound (SMILES): CC(C)(C)NCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: OXODAKHTGLLQML-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 428.53, ALogP 3.77, HBA 5, HBD 3, PSA 96.89, QED 0.47
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: CDHVLQSLOGCKJZ-QWAKEFERSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 444.53, ALogP 2.74, HBA 6, HBD 4, PSA 117.12, QED 0.42
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IACNLTVRZIHFQK-XIRDDKMYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human umbilical vein endothelial cell adhesion to fibrinogen
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 532.56, ALogP -2.26, HBA 7, HBD 9, PSA 268.11, QED 0.07
Compound (SMILES): c1ccc(COc2cc3c4ccccc4nc-3c[nH]2)cc1
InChIKey: FUULVCWWUPGUMY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 274.32, ALogP 4.25, HBA 2, HBD 1, PSA 37.91, QED 0.61
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): CC(C)CCOc1cc2c3ccccc3nc-2c[nH]1
InChIKey: ZLAPTIDQRXJQQL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 254.33, ALogP 4.09, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): NCCCCCCOc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(=O)O)cc1
InChIKey: SETDXHJOPLYSCH-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 434.56, ALogP 2.7, HBA 5, HBD 3, PSA 118.72, QED 0.39
Compound (SMILES): NCCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: JFPPNMCJDHWZDM-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.56, ALogP 4.29, HBA 5, HBD 3, PSA 110.88, QED 0.36
Compound (SMILES): NCC(CC(=O)O)c1ccc(Cl)s1
InChIKey: CDFQDLUHBLZCGL-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 219.69, ALogP 1.92, HBA 3, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIKey: XPBNOXAUOAVKAG-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 378.51, ALogP 3.28, HBA 4, HBD 3, PSA 101.65, QED 0.41
Compound (SMILES): CN1CCC[C@H]1COc1cccnc1
InChIKey: MVLJPWPLDPHKST-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Tested for functional activity against neuronal nicotinic acetylcholine receptor(nAChR) expressed in K177 cells using isotopic rubidium efflux assay.
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: SYZJEOIBDYXQLR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 1% bovine serum albumin (BSA)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.54, ALogP 3.97, HBA 4, HBD 3, PSA 116.71, QED 0.28
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: P05106
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 1% bovine serum albumin (BSA)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.57, ALogP 4.36, HBA 4, HBD 3, PSA 116.71, QED 0.25
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: P05106
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 1% bovine serum albumin (BSA)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 453.54, ALogP 3.21, HBA 5, HBD 3, PSA 125.94, QED 0.26
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IACNLTVRZIHFQK-XIRDDKMYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human umbilical vein endothelial cell adhesion to vitronectin
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.56, ALogP -2.26, HBA 7, HBD 9, PSA 268.11, QED 0.07
Compound (SMILES): c1ccc(COc2cc3c4ccccc4nc-3c[nH]2)cc1
InChIKey: FUULVCWWUPGUMY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 4.25, HBA 2, HBD 1, PSA 37.91, QED 0.61
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): CC(C)CCOc1cc2c3ccccc3nc-2c[nH]1
InChIKey: ZLAPTIDQRXJQQL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 254.33, ALogP 4.09, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: SYZJEOIBDYXQLR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 4.5% bovine serum albumin (BSA)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.54, ALogP 3.97, HBA 4, HBD 3, PSA 116.71, QED 0.28
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: P05106
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 4.5% bovine serum albumin (BSA)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 451.57, ALogP 4.36, HBA 4, HBD 3, PSA 116.71, QED 0.25
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: P05106
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 4.5% bovine serum albumin (BSA)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.54, ALogP 3.21, HBA 5, HBD 3, PSA 125.94, QED 0.26
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IACNLTVRZIHFQK-XIRDDKMYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human umbilical vein endothelial cell adhesion to fibronectin
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 532.56, ALogP -2.26, HBA 7, HBD 9, PSA 268.11, QED 0.07
Compound (SMILES): c1ccc(COc2cc3c4ccccc4nc-3c[nH]2)cc1
InChIKey: FUULVCWWUPGUMY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 4.25, HBA 2, HBD 1, PSA 37.91, QED 0.61
Compound (SMILES): CC(C)CCOc1cc2c3ccccc3nc-2c[nH]1
InChIKey: ZLAPTIDQRXJQQL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 254.33, ALogP 4.09, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COc1cccnc1
InChIKey: MVLJPWPLDPHKST-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CN1CCC[C@H]1COc1cccnc1
InChIKey: MVLJPWPLDPHKST-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at recombinant rat GluN1a/GluN2A expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-mediated current responses by two-electrode voltage clamp method
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at recombinant rat GluN1a/GluN2B expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-mediated current responses by two-electrode voltage clamp method
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity at recombinant rat GluN1a/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-mediated current responses by two-electrode voltage clamp method
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at recombinant rat GluN1a/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-mediated current responses by two-electrode voltage clamp method
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): CCCCCCCCOc1ccc2[nH]c3cnc(C(=O)OCC)c(CC)c3c2c1
InChIKey: IOHRVXCBCFUKHA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Binding affinity for GABA-A alpha-5-beta-3-gamma-2 receptor expressed in L (tk-) cells
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.53, ALogP 6.19, HBA 4, HBD 1, PSA 64.21, QED 0.31
Compound (SMILES): c1ccc(COc2cc3c4ccccc4nc-3c[nH]2)cc1
InChIKey: FUULVCWWUPGUMY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 274.32, ALogP 4.25, HBA 2, HBD 1, PSA 37.91, QED 0.61
Compound (SMILES): CC(C)CCOc1cc2c3ccccc3nc-2c[nH]1
InChIKey: ZLAPTIDQRXJQQL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 254.33, ALogP 4.09, HBA 2, HBD 1, PSA 37.91, QED 0.76