lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HDCZIKGDIUQUOY-XSPGTOONSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.63, ALogP 1.64, HBA 7, HBD 4, PSA 104.89, QED 0.28
Compound (SMILES): NCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: SUXNEXDEAZJKBC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 278.31, ALogP 0.5, HBA 4, HBD 2, PSA 92.86, QED 0.74
Compound (SMILES): N=C(N)NCc1cccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)c1
InChIKey: CDSLUKCVJUQQKS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.42, ALogP 1.33, HBA 4, HBD 4, PSA 128.74, QED 0.42
Compound (SMILES): Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: KVTYWLATLSZWKO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 315.38, ALogP 4.53, HBA 3, HBD 2, PSA 63.93, QED 0.54
Compound (SMILES): N=C(N)NCCCCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: UALGFYVGWIGRRP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 362.43, ALogP 1.19, HBA 4, HBD 4, PSA 128.74, QED 0.28
Compound (SMILES): CCS(=O)(=O)Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: KZVXQEUKNSZRGW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.5, ALogP 4.71, HBA 4, HBD 2, PSA 84.08, QED 0.46
Compound (SMILES): Oc1cccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc12
InChIKey: MRBKMMZUVLPGTA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 316.36, ALogP 4.65, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: TZZMWRLTTWMKCL-WFXMLNOXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 574.64, ALogP -1.97, HBA 7, HBD 7, PSA 238.41, QED 0.11
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: URLVCROWVOSNPT-XOTOMLERSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of complex I activity was determined by NADH oxidase assay using bovine heart submitochondrial particles.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 606.93, ALogP 8.89, HBA 6, HBD 2, PSA 85.22, QED 0.08
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)C(=O)N(CC(=O)O)CC3)cc1
InChIKey: XYJDDLQKLHOHGN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.38, ALogP 1.63, HBA 4, HBD 3, PSA 116.71, QED 0.54
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2ccc(o2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: CBGQQPRPOXXUEZ-DOXZYTNZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 564.6, ALogP -2.38, HBA 8, HBD 7, PSA 251.55, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2ccc([nH]2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: QAPQCCRYLOSACY-BXWFABGCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 563.62, ALogP -2.64, HBA 7, HBD 8, PSA 254.2, QED 0.1
Compound (SMILES): CC(C)[C@H]1NC(=O)C/C=C\CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)N(C)C1=O
InChIKey: JJJYFRMPJYJNIF-MVOMDFKXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 538.61, ALogP -2.84, HBA 7, HBD 7, PSA 238.41, QED 0.08
Compound (SMILES): CCCc1ccccc1O[C@H]1C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N(C/C=C/[C@@H](N)CS)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UKCDPGFMIJFHIP-NAOJMEMJSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.71, ALogP 2.6, HBA 7, HBD 4, PSA 104.89, QED 0.23
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: RQZOEJHWHDUMIP-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.38, ALogP 1.63, HBA 4, HBD 3, PSA 116.71, QED 0.54
Compound (SMILES): C[C@H](NC(=O)c1ccc(C(=N)N)cc1)C(=O)N1CCC(OCC(=O)O)CC1
InChIKey: BHOGTSLQMNCJHA-NSHDSACASA-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 376.41, ALogP 0.18, HBA 5, HBD 4, PSA 145.81, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C[C@H](/C=C/[C@@H](N)CS)C(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IQDKTIKXDJPXJN-XMCHONRWSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 509.74, ALogP 2.92, HBA 7, HBD 4, PSA 104.89, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)C)cc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZBRWMPZZFJQOLX-CTXUMFRYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 495.71, ALogP 2.77, HBA 7, HBD 4, PSA 104.89, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@H](/C=C/[C@@H](N)CS)C(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IERZLNBGVHDSLT-VVWJBCSXSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.72, ALogP 2.44, HBA 7, HBD 4, PSA 121.96, QED 0.23
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2ccc(s2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: RQNVVDHZBQHVQM-DOXZYTNZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 580.67, ALogP -1.91, HBA 8, HBD 7, PSA 238.41, QED 0.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VTVYNPKFLUBVIE-TUISBEJASA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.63, ALogP 2.66, HBA 7, HBD 4, PSA 104.89, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cc2csc(n2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: ATUSLVQGSHPDDX-DEYYWGMASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 581.66, ALogP -2.27, HBA 9, HBD 7, PSA 251.3, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)CCC[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QTWVLKLGJWFKML-NRFMPISESA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.66, ALogP 1.78, HBA 7, HBD 4, PSA 121.96, QED 0.32
Compound (SMILES): CC(C)[C@H]1NC(=O)/C=C\CCNC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)N(C)C1=O
InChIKey: ZQSSYSKCICZOKO-YQAYOWFRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 538.61, ALogP -2.84, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2cccc(n2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: WFKAYQKNZKERIA-ZWOKBUDYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 575.63, ALogP -2.58, HBA 8, HBD 7, PSA 251.3, QED 0.1
Compound (SMILES): NCCCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: REFPDYOOBWOGKE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.36, ALogP 1.28, HBA 4, HBD 2, PSA 92.86, QED 0.71
Compound (SMILES): NCCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: FUQLUFOSQPYBET-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 292.34, ALogP 0.89, HBA 4, HBD 2, PSA 92.86, QED 0.73
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2cccc(c2F)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: UMBVVGYRMZYGDW-FIKGOQFSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 592.63, ALogP -1.83, HBA 7, HBD 7, PSA 238.41, QED 0.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1CCCC[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YWBMBNWMPHGPGP-FMGDTIEOSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 469.67, ALogP 2.26, HBA 7, HBD 4, PSA 104.89, QED 0.24
Compound (SMILES): NCc1cccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)c1
InChIKey: AXQGFDVBQSTUJK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 340.38, ALogP 1.81, HBA 4, HBD 2, PSA 92.86, QED 0.84
Compound (SMILES): N=C(N)NCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: DFUWGSNPQCIULM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 320.35, ALogP 0.02, HBA 4, HBD 4, PSA 128.74, QED 0.32
Compound (SMILES): N=C(N)NCCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: KFXGRPNAWHPXMB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 0.41, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): N=C(N)NCCCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: VPOMUJIKJROXPC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.4, ALogP 0.8, HBA 4, HBD 4, PSA 128.74, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1CC/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CPUIPNCNLMSMQG-DELOSVPCSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 467.66, ALogP 2.03, HBA 7, HBD 4, PSA 104.89, QED 0.26
Compound (SMILES): N=C(N)c1ccc(/C=C/c2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: ZLHYQWZCXWQCMC-OWOJBTEDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 349.39, ALogP 2.22, HBA 3, HBD 3, PSA 107.48, QED 0.44
Compound (SMILES): N=C(N)c1ccc(CCc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: KDAMWRLZXYGXSO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.41, ALogP 1.84, HBA 3, HBD 3, PSA 107.48, QED 0.54
Compound (SMILES): N=C(N)c1ccc(C#Cc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: VRDDPLTXVVJYHN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 347.37, ALogP 1.45, HBA 3, HBD 3, PSA 107.48, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HLHRTKQPHIVSHN-OYFOVYJTSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 529.73, ALogP 3.31, HBA 7, HBD 4, PSA 104.89, QED 0.23
Compound (SMILES): CCCCc1ccc(O[C@H]2C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N(C/C=C/[C@@H](N)CS)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OPKAXDZQTLHYHL-IJGUXADWSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 509.74, ALogP 2.99, HBA 7, HBD 4, PSA 104.89, QED 0.21
Compound (SMILES): N=C(N)NCc1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: LHKXJUGOAWVLIJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.42, ALogP 1.33, HBA 4, HBD 4, PSA 128.74, QED 0.42
Compound (SMILES): N=C(N)c1ccc(/C=C\c2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: ZLHYQWZCXWQCMC-UPHRSURJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 349.39, ALogP 2.22, HBA 3, HBD 3, PSA 107.48, QED 0.44
Compound (SMILES): N=C(N)c1ccc(CCOc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: GGAYDOMLRMJKQT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 367.41, ALogP 1.68, HBA 4, HBD 3, PSA 116.71, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HWBSZVGZTBHMNW-SZADXONCSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 507.72, ALogP 2.52, HBA 7, HBD 4, PSA 104.89, QED 0.25
Compound (SMILES): NCc1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: AVVBEVOPTBPEPY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 340.38, ALogP 1.81, HBA 4, HBD 2, PSA 92.86, QED 0.84
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: CQERSJFWLNZCJI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.38, ALogP 1.31, HBA 4, HBD 4, PSA 136.58, QED 0.47
Compound (SMILES): O=C(O)CN1CCc2cc(OCCCCC3CCNCC3)ccc2C1=O
InChIKey: HPUSEBGEIYOPDD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 360.45, ALogP 2.32, HBA 4, HBD 2, PSA 78.87, QED 0.7
Compound (SMILES): O=C(O)CN1CCc2cc(OCCCC3CCNCC3)ccc2C1=O
InChIKey: DMGYSHTZCCWVML-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 346.43, ALogP 1.93, HBA 4, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: GHDCUSYVABYCFY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 366.38, ALogP 1.31, HBA 4, HBD 4, PSA 136.58, QED 0.47
Compound (SMILES): O=C(O)CN1CCc2cc(OCCC3CCNCC3)ccc2C1=O
InChIKey: RFWDFMYJSWZQGL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 332.4, ALogP 1.54, HBA 4, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): O=C(O)CN1CCc2cc(OCC3CCNCC3)ccc2C1=O
InChIKey: SNFSPXPQBAXEMM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 318.37, ALogP 1.15, HBA 4, HBD 2, PSA 78.87, QED 0.85
Compound (SMILES): N=C(N)NCCCCOc1ccc2c(c1)C(=O)N(CC(=O)O)CC2
InChIKey: RHFVBCQBLUXGMQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 334.38, ALogP 0.41, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCCCC[C@H](O)CCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: XZNOZEYKFBKGEY-AUDZWCKFSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 622.93, ALogP 7.86, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): COc1ccc2cc(-c3cccnc3)cnc2c1OC
InChIKey: LWMZLFUWIBFVMF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1cc2cc(-c3c[nH]c4ccccc34)cnc2cc1OC
InChIKey: CTHPHODXZDFNPE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.1-0.6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.35, ALogP 4.4, HBA 3, HBD 1, PSA 47.14, QED 0.61
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: URLVCROWVOSNPT-XOTOMLERSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory concentration needed to halve the control NADH oxidase activity in bovine heart submitochondrial particles (SMP)
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 606.93, ALogP 8.89, HBA 6, HBD 2, PSA 85.22, QED 0.08
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: RQZOEJHWHDUMIP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.38, ALogP 1.63, HBA 4, HBD 3, PSA 116.71, QED 0.54
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: GHDCUSYVABYCFY-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.38, ALogP 1.31, HBA 4, HBD 4, PSA 136.58, QED 0.47
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1
InChIKey: NZMJFRXKGUCYNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha-1-beta-3-gamma-2 expressed in L(tk-) cells 
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
InChIKey: YTGZSWOWFGVAFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 358.36, ALogP 3.21, HBA 8, HBD 0, PSA 91.23, QED 0.49
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnn(C)n4)nn23)no1
InChIKey: JNJUWXAKLRKXII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): C=C[C@@H](O)C#CC#CC/C=C\CCCCCCC
InChIKey: UGJAEDFOKNAMQD-QXPKXGMISA-N
Target: L-type calcium channel alpha-1c/beta-2/alpha2delta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human alpha1c/beta2a/alpha2delta1 Cav1.2 expressed in HEK293 cells assessed as time course of inhibition of membrane potential measured after washout with external solution by manual patch clamp technique
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 244.38, ALogP 3.85, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1
InChIKey: NZMJFRXKGUCYNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha-2-beta-3-gamma-2 expressed in L(tk-) cells 
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
InChIKey: YTGZSWOWFGVAFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-2-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 358.36, ALogP 3.21, HBA 8, HBD 0, PSA 91.23, QED 0.49
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnn(C)n4)nn23)no1
InChIKey: JNJUWXAKLRKXII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-2-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1
InChIKey: NZMJFRXKGUCYNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha-3-beta-3-gamma-2 expressed in L(tk-) cells 
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
InChIKey: YTGZSWOWFGVAFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 358.36, ALogP 3.21, HBA 8, HBD 0, PSA 91.23, QED 0.49
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnn(C)n4)nn23)no1
InChIKey: JNJUWXAKLRKXII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1
InChIKey: NZMJFRXKGUCYNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha-5-beta-3-gamma-2 expressed in L(tk-) cells 
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
InChIKey: YTGZSWOWFGVAFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 358.36, ALogP 3.21, HBA 8, HBD 0, PSA 91.23, QED 0.49
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnn(C)n4)nn23)no1
InChIKey: JNJUWXAKLRKXII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
InChIKey: YTGZSWOWFGVAFH-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro-15-1788 binding to human alpha-4-beta-3-gamma-2 GABA-A receptor expressed in L(tk-) cells
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 358.36, ALogP 3.21, HBA 8, HBD 0, PSA 91.23, QED 0.49
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
InChIKey: YTGZSWOWFGVAFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Inhibition of [3H]Ro-151788 binding to human alpha-6-beta-3-gamma-2 GABA-A receptor expressed in L(tk-) cells
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 358.36, ALogP 3.21, HBA 8, HBD 0, PSA 91.23, QED 0.49
Compound (SMILES): Cn1ccc2ccc3c4[nH]c5cccc(Br)c5c4c4c(c3c21)C(=O)NC4=O
InChIKey: XYMYMSOAMWEUBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 418.25, ALogP 4.61, HBA 3, HBD 2, PSA 66.89, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c3c4ccc5ccn(C)c5c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: UVFCCXBRHTYMDK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 353.38, ALogP 4.16, HBA 3, HBD 2, PSA 66.89, QED 0.41
Compound (SMILES): COC(=O)C1CCN(CCc2cccc3c2[nH]c2c4ccc5ccn(C)c5c4c4c(c32)C(=O)NC4=O)CC1
InChIKey: XOFQJBDORDALAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 508.58, ALogP 4.28, HBA 6, HBD 2, PSA 96.43, QED 0.28
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](OCc2cccc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: ZTWLENQVRALUEE-ZRJFKUPHSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV NS4A-NS3 protease
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 634.77, ALogP 3.29, HBA 6, HBD 4, PSA 154.14, QED 0.28
Compound (SMILES): Cn1ccc2ccc3c4[nH]c5c(CCN6CCCCC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIKey: GPNZOTCLQNMQIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 450.54, ALogP 4.88, HBA 4, HBD 2, PSA 70.13, QED 0.39
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: SNEWVMXJSABDSK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 353.33, ALogP 2.58, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: JYXHNHBKWZQGLB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 323.31, ALogP 2.58, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIKey: JCQKMELKMGOGMR-GFCCVEGCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 292.34, ALogP 3.23, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H](CCCN=C(N)N)C(=O)NCC1=CC(CC(=O)O)C(=O)N(c2ccccc2)CC1
InChIKey: NCXZETWOZDSFLY-GITCGBDTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 548.64, ALogP 1.75, HBA 5, HBD 4, PSA 171.42, QED 0.14
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: PBWCWICQJUAIEY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.3, ALogP 2.4, HBA 5, HBD 3, PSA 117.13, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: STQWWORVIGBLOE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 308.34, ALogP 2.68, HBA 3, HBD 2, PSA 71.19, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: HWOWPGLTTSFLOQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 278.31, ALogP 2.67, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): CN1Cc2cc(C(=O)Nc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIKey: OPUQBUMGBDMYAS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 393.4, ALogP 2.04, HBA 5, HBD 4, PSA 127.42, QED 0.54
Compound (SMILES): N=C(N)c1cccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)c1
InChIKey: ACRAUDAJHFBUBH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): CN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: WYYLCRHWQCODSD-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.43, ALogP 1.72, HBA 5, HBD 4, PSA 127.42, QED 0.51
Compound (SMILES): CN1Cc2cc(C(=O)NCCc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIKey: GIAPXKSBPIKYHI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.46, ALogP 1.76, HBA 5, HBD 4, PSA 127.42, QED 0.48
Compound (SMILES): CN1Cc2cc(C(=O)N3CCN(c4ccncc4)CC3)ccc2NC(CC(=O)O)C1=O
InChIKey: XBGMACJUNQNMBD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 423.47, ALogP 1.27, HBA 6, HBD 2, PSA 106.08, QED 0.76
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: NELACTXYCHECFZ-VJDGMENDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 698.77, ALogP -1.04, HBA 9, HBD 8, PSA 277.71, QED 0.08
Compound (SMILES): CN1CCC[C@H]1COc1ccccc1
InChIKey: GXHUWYAGVDTPAX-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from alpha4beta2-nACHR in rat whole brain
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 191.27, ALogP 2.16, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): c1ccc(OC[C@@H]2CCN2)cc1
InChIKey: HQEFJGXPIXHFQT-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 163.22, ALogP 1.43, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIKey: JCQKMELKMGOGMR-GFCCVEGCSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 292.34, ALogP 3.23, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H](CCCN=C(N)N)C(=O)NCC1=CC(CC(=O)O)C(=O)N(c2ccccc2)CC1
InChIKey: NCXZETWOZDSFLY-GITCGBDTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.64, ALogP 1.75, HBA 5, HBD 4, PSA 171.42, QED 0.14
Compound (SMILES): CN1CC[C@H]1COc1ccccc1
InChIKey: GGJKIYBEALDEDA-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 177.25, ALogP 1.77, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): COc1cccc(OC[C@@H]2CCCN2C)c1
InChIKey: UXWRSTLOGBZMGL-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubation with [3H]-epibatine by liquid scintillation counting analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 221.3, ALogP 2.17, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: PBWCWICQJUAIEY-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.3, ALogP 2.4, HBA 5, HBD 3, PSA 117.13, QED 0.29
Compound (SMILES): CN1Cc2cc(C(=O)Nc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIKey: OPUQBUMGBDMYAS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.4, ALogP 2.04, HBA 5, HBD 4, PSA 127.42, QED 0.54
Compound (SMILES): N=C(N)c1cccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)c1
InChIKey: ACRAUDAJHFBUBH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): CN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: WYYLCRHWQCODSD-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 407.43, ALogP 1.72, HBA 5, HBD 4, PSA 127.42, QED 0.51
Compound (SMILES): CN1Cc2cc(C(=O)NCCc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIKey: GIAPXKSBPIKYHI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.46, ALogP 1.76, HBA 5, HBD 4, PSA 127.42, QED 0.48
Compound (SMILES): CN1Cc2cc(C(=O)N3CCN(c4ccncc4)CC3)ccc2NC(CC(=O)O)C1=O
InChIKey: XBGMACJUNQNMBD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.47, ALogP 1.27, HBA 6, HBD 2, PSA 106.08, QED 0.76
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: SNEWVMXJSABDSK-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 353.33, ALogP 2.58, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): COc1cccc(OC[C@@H]2CCCN2C)c1
InChIKey: UXWRSTLOGBZMGL-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation with [3H]-epibatine
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 221.3, ALogP 2.17, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: PBWCWICQJUAIEY-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 324.3, ALogP 2.4, HBA 5, HBD 3, PSA 117.13, QED 0.29
Compound (SMILES): N=C(N)c1cccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)c1
InChIKey: ACRAUDAJHFBUBH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: SNEWVMXJSABDSK-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 353.33, ALogP 2.58, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): COc1cccc(OC[C@@H]2CCCN2C)c1
InChIKey: UXWRSTLOGBZMGL-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from alpha4beta2-nACHR in rat whole brain
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 221.3, ALogP 2.17, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39