lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DEJOFTGYMOOOMQ-XHOJCBQOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Inhibition of [125I]ET1 binding to Endothelin A receptor of murine 3T3 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 831.97, ALogP 2.04, HBA 8, HBD 8, PSA 256.2, QED 0.08
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2cccc(N(C)C)c2)c1C
InChIKey: IRGOLZQDQJNOFK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 371.46, ALogP 3.83, HBA 5, HBD 1, PSA 75.44, QED 0.74
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(N(C)C)cc2)c1C
InChIKey: RWQZTLOPSMHBQW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 371.46, ALogP 3.83, HBA 5, HBD 1, PSA 75.44, QED 0.74
Compound (SMILES): Cc1cc(Cl)ccc1OC[C@H](N)c1ccccc1
InChIKey: JZZKJJMWSITZMV-AWEZNQCLSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 261.75, ALogP 3.73, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): N[C@H](COc1ccc(Cl)cc1)c1ccccc1
InChIKey: FQAYHCZZIQWNJB-CQSZACIVSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 247.72, ALogP 3.42, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccccc2Nc2c(Cl)ccc(C)c2Cl)cc1
InChIKey: HRSPAUUOMSITMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.3, ALogP 6.22, HBA 4, HBD 2, PSA 67.43, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VGXAMSCQCQQMQQ-HMJYITFPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Inhibition of [125I]ET1 binding to Endothelin A receptor of murine 3T3 cells
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 897.04, ALogP 1.86, HBA 9, HBD 10, PSA 291.01, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC
InChIKey: GNRBLKLDFZWDTC-APRMYQOESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Inhibition of [125I]ET1 binding to Endothelin A receptor of murine 3T3 cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 882.03, ALogP 2.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC
InChIKey: PABZTZMAQFCTCS-JACGHDLRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Inhibition of [125I]ET1 binding to Endothelin A receptor of murine 3T3 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 898.03, ALogP 2.48, HBA 9, HBD 10, PSA 285.22, QED 0.05
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N2CCN(c3ccnc([C@@H](C)O)n3)CC2)n1
InChIKey: HQFAJVXJDPCTHF-MRXNPFEDSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.46, ALogP 2.62, HBA 7, HBD 1, PSA 78.27, QED 0.75
Compound (SMILES): Cc1cc(CO)nc(N2CCN(c3ccnc([C@@H](C)O)n3)CC2)n1
InChIKey: XHUVKPBKQROBSA-GFCCVEGCSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.39, ALogP 0.45, HBA 8, HBD 2, PSA 98.5, QED 0.83
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: GHKJCEINAARURY-NHCUHLMSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 429.56, ALogP 2.21, HBA 4, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2CO)c1C
InChIKey: GZLDUSIMSNVXNL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.53, ALogP 4.45, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): NC1=NC(OCc2cnsc2)c2[nH]cnc2N1
InChIKey: VTDHOCRXHWVGPM-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 250.29, ALogP 0.82, HBA 7, HBD 3, PSA 101.21, QED 0.75
Compound (SMILES): NC1=NC(OCc2ccncc2)c2[nH]cnc2N1
InChIKey: BQMMFNPBAHKKRR-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 244.26, ALogP 0.76, HBA 6, HBD 3, PSA 101.21, QED 0.74
Compound (SMILES): Cc1cc(CC(C)C)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: ZBRNVMMDLYLTBS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.53, ALogP 5.27, HBA 4, HBD 1, PSA 72.2, QED 0.61
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2N)c1C
InChIKey: WXBXZJWIPDOUMI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 267.31, ALogP 1.67, HBA 5, HBD 2, PSA 98.22, QED 0.82
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2cccc(N)c2)c1C
InChIKey: JNMBQUUVMUDBGI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 343.41, ALogP 3.34, HBA 5, HBD 2, PSA 98.22, QED 0.71
Compound (SMILES): N[C@@H](COc1ccc(Cl)cc1)c1ccccc1
InChIKey: FQAYHCZZIQWNJB-AWEZNQCLSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 247.72, ALogP 3.42, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): Oc1c(Oc2c(O)c(Br)c(Br)c(Br)c2Br)cc(Br)c(Br)c1Br
InChIKey: AVEZURJWROVBGH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 754.48, ALogP 8.23, HBA 3, HBD 2, PSA 49.69, QED 0.24
Compound (SMILES): CN1CCc2cc(I)c(O)cc2[C@@H](c2ccc(N=[N+]=[N-])cc2)C1
InChIKey: LMFAFFIRCNUJJO-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Ability to inhibit [3H]-SCH- 23390 binding to Dopamine receptor D1 of canine striatal membranes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.25, ALogP 4.56, HBA 3, HBD 1, PSA 72.23, QED 0.33
Compound (SMILES): CC1=C(/C=C/C#Cc2ccc(C(=O)O)cn2)C(C)(C)CCC1
InChIKey: DSQMLDQMOIVLSY-WEVVVXLNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation of retinoic acid receptor RAR alpha; not active
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 4.21, HBA 2, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2C(F)(F)F)c1C
InChIKey: YWMJIHYZSISDHK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 320.29, ALogP 3.11, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1C
InChIKey: HMZBPKJDXIHPEG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 297.29, ALogP 2, HBA 6, HBD 1, PSA 115.34, QED 0.68
Compound (SMILES): NC(=O)Nc1cccc2c1C(=O)c1c(-c3csc(Cl)c3)n[nH]c1-2
InChIKey: AGIIDJZSMZSLJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl tyrosine kinase
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 344.78, ALogP 3.49, HBA 4, HBD 3, PSA 100.87, QED 0.52
Compound (SMILES): Cc1cccc(C)c1OC[C@@H](N)c1ccccc1
InChIKey: JOWUPKGSTQTEBZ-OAHLLOKOSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 241.33, ALogP 3.38, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cc1cccc(C)c1OC[C@H](N)c1ccccc1
InChIKey: JOWUPKGSTQTEBZ-HNNXBMFYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 241.33, ALogP 3.38, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CC1=C(C#Cc2ccc3cc(C(=O)O)ccc3c2)C(C)(C)CCC1
InChIKey: CLVSDTWUASDNAN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation of retinoic acid receptor RAR alpha; not active
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 5.42, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: JKUCDLNLWFSEAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition affinity against 5-HT-1D receptor in bovine caudate nucleus using radio binding assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 533.65, ALogP 4.58, HBA 8, HBD 1, PSA 100.8, QED 0.37
Compound (SMILES): Oc1c(Oc2cc(Br)c(Br)c(Br)c2O)cc(F)c(Br)c1Br
InChIKey: OYOQNBUNNOQZQP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 614.68, ALogP 6.84, HBA 3, HBD 2, PSA 49.69, QED 0.36
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccc2CO)c1C
InChIKey: HEIXVINBPWTZHJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.42, ALogP 3.25, HBA 5, HBD 2, PSA 92.43, QED 0.73
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCCCl)c1Cl
InChIKey: JMRUQNZCPMKHCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.7, ALogP 5.4, HBA 2, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): O=C(O)COc1c(Br)cc(Br)cc1Oc1c(Br)c(Br)c(Br)c(Br)c1CC(=O)O
InChIKey: KMGSVLYBGLGGHH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 775.66, ALogP 7.14, HBA 4, HBD 2, PSA 93.06, QED 0.23
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: CABBMMXFOOZVMS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transfected with cDNA of human Cholecystokinin type A receptor
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 605.65, ALogP 5.03, HBA 5, HBD 3, PSA 139.36, QED 0.24
Compound (SMILES): CCOc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: OCVDGPQJSORGJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 471.58, ALogP 3.07, HBA 6, HBD 2, PSA 107.63, QED 0.55
Compound (SMILES): CCOc1cccnc1N(C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: ZHGRKTXAJFBDQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 378.48, ALogP 3.7, HBA 4, HBD 1, PSA 61.46, QED 0.74
Compound (SMILES): Cc1cc(Cl)cc(C)c1OC[C@@H](N)c1ccccc1
InChIKey: CBPCNTPWANLULL-OAHLLOKOSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.78, ALogP 4.04, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): Oc1c(Oc2cc(Cl)c(Cl)c(Cl)c2O)cc(Cl)c(Cl)c1Cl
InChIKey: UAHVJTGPSLMIDJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 408.88, ALogP 6.81, HBA 3, HBD 2, PSA 49.69, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC
InChIKey: ZMZJOZFSFHZWRN-FEBBOSPPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Inhibition of [125I]ET1 binding to Endothelin A receptor of murine 3T3 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 888.04, ALogP 1.75, HBA 9, HBD 11, PSA 306.8, QED 0.05
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OCCF)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIKey: DUMFBDNWYSCVRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition affinity against 5-HT-1D receptor in bovine caudate nucleus using radio binding assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 529.62, ALogP 5.37, HBA 7, HBD 1, PSA 83.73, QED 0.33
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2CNC=O)c1C
InChIKey: LVWMKLZIULEXNL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.55, ALogP 4.2, HBA 5, HBD 2, PSA 101.3, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2NCC(=O)O)c1C
InChIKey: XYATVKNPIGPVIA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.55, ALogP 4.45, HBA 6, HBD 3, PSA 121.53, QED 0.43
Compound (SMILES): c1ccc(CC2CCN(CCCSc3ccccc3)CC2)cc1
InChIKey: LZAJCBKXRGTZBY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 325.52, ALogP 5.12, HBA 2, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): CC(C)Oc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: VAWSEGHKZHKORD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.56, ALogP 2.68, HBA 6, HBD 2, PSA 107.63, QED 0.59
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccc([N+](=O)[O-])c2)c1
InChIKey: QDBNJVOFTDUTIW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 537.62, ALogP 3.31, HBA 7, HBD 3, PSA 154.77, QED 0.31
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: JMCOWKMLYTUQLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.5, ALogP 4.09, HBA 4, HBD 1, PSA 61.46, QED 0.71
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCC)c1
InChIKey: SCCJJYBHVYFWSB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 9.8-157
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 302.42, ALogP 3.02, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C(N)=O)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: VFXRXIHKXXMGNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition affinity against 5-HT-1D receptor in bovine caudate nucleus using radio binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.56, ALogP 3.77, HBA 5, HBD 2, PSA 87.9, QED 0.59
Compound (SMILES): Oc1c(Oc2cc(Br)c(Br)c(Br)c2O)cc(Br)c(Br)c1Br
InChIKey: AUJSEOPMWKDXKM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 675.59, ALogP 7.47, HBA 3, HBD 2, PSA 49.69, QED 0.33
Compound (SMILES): CN(C)C(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1
InChIKey: WQSCDMQTCWOCID-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.48, ALogP 2.77, HBA 9, HBD 5, PSA 164.83, QED 0.22
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2CN)c1C
InChIKey: HNAMCNKGKKJOKY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 413.54, ALogP 4.42, HBA 5, HBD 2, PSA 98.22, QED 0.6
Compound (SMILES): CNc1cc(CC(C)C)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: SXJGXXYFAALWIZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.54, ALogP 5, HBA 5, HBD 2, PSA 84.23, QED 0.57
Compound (SMILES): CC(C)(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: ADRINTQAEHTJME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 470.6, ALogP 3.11, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): c1ccc(CC2CCN(CCSc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: DPKZEFSLBNRNCR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 351.52, ALogP 4.61, HBA 3, HBD 1, PSA 31.92, QED 0.66
Compound (SMILES): CC1=C(/C=C/C#Cc2ccccc2C(=O)O)C(C)(C)CCC1
InChIKey: XJDWNAKSTIPXAY-NTUHNPAUSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation of retinoic acid receptor RAR alpha; not active
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C(=N)N)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: LBFHWQWAWLKTEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition affinity against 5-HT-1D receptor in bovine caudate nucleus using radio binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.58, ALogP 3.96, HBA 5, HBD 3, PSA 94.68, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: QXLNAYIFEMXTDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition affinity against 5-HT-1D receptor in bovine caudate nucleus using radio binding assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2cc(C)no2)ccc1O
InChIKey: JTNZBHKXZNSYRS-HWKANZROSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 231.25, ALogP 2.87, HBA 4, HBD 1, PSA 55.49, QED 0.88
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OS(C)(=O)=O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1
InChIKey: FRSKIBLQHPOBGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition affinity against 5-HT-1D receptor in bovine caudate nucleus using radio binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.66, ALogP 4.36, HBA 9, HBD 1, PSA 117.87, QED 0.33
Compound (SMILES): c1ccc(CC2CCN(CCSc3nc4ccc[nH]c-4n3)CC2)cc1
InChIKey: MFEPIPQYBXEVQH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.51, ALogP 3.96, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CC(C)Oc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: JSKAIOMOXXDDHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.45, ALogP 3.31, HBA 4, HBD 1, PSA 61.46, QED 0.77
Compound (SMILES): CCOC(=O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc2c(c1)OCO2
InChIKey: UQJHHYBYEHRKJP-NHCUHLMSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 487.6, ALogP 2.54, HBA 7, HBD 2, PSA 106.2, QED 0.52
Compound (SMILES): CN1CCc2cc(I)c(O)cc2[C@H](c2ccc(N=[N+]=[N-])cc2)C1
InChIKey: LMFAFFIRCNUJJO-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Ability to inhibit [3H]-SCH- 23390 binding to Dopamine receptor D1 of canine striatal membranes
Measurement: Kd = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 420.25, ALogP 4.56, HBA 3, HBD 1, PSA 72.23, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H](OC(=O)c3cc(O)c(C(=O)c4c(O)cccc4C(=O)O)c(O)c3)[C@H](NC(=O)c3ccc(O)cc3)C2)cc1
InChIKey: HYMQDYSTAVHSCZ-VAVYLYDRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 704.71, ALogP 3.56, HBA 11, HBD 6, PSA 228.07, QED 0.11
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1O
InChIKey: QYEKPILGAVXHQH-HXUWFJFHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 621.62, ALogP 3.27, HBA 11, HBD 5, PSA 196.76, QED 0.12
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2Oc2ccccc2)c1C
InChIKey: XANLXADXCDHWKP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 344.39, ALogP 3.88, HBA 5, HBD 1, PSA 81.43, QED 0.76
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(SC(C)C)cc2)c1C
InChIKey: AHEDUZDNVCGQSP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 402.54, ALogP 5.26, HBA 5, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): CCNc1cc(CC(C)C)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: UWRIVGXQCAQQLS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 427.57, ALogP 5.39, HBA 5, HBD 2, PSA 84.23, QED 0.5
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2N(C)C)c1C
InChIKey: VRYRTFGNZHRADF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 427.57, ALogP 5.02, HBA 5, HBD 1, PSA 75.44, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIKey: OXWCQAJYVSZJIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition affinity against 5-HT-1D receptor in bovine caudate nucleus using radio binding assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 483.57, ALogP 4.73, HBA 7, HBD 2, PSA 94.73, QED 0.4
Compound (SMILES): O=C(OC1COc2cc(O)ccc2C1)c1cc(O)c(O)c(O)c1
InChIKey: LOLKYMTZMQQFNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase polymerization using wild type HIV-1-RT enzyme
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(SCCN3CCC(Cc4ccccc4)CC3)nc2c1
InChIKey: JCSFRTQDZHPDIT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.52, ALogP 4.52, HBA 5, HBD 1, PSA 75.06, QED 0.36
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H](O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COC(=O)N(C)C
InChIKey: WCXAWPWQNUEICF-OVJKWSIHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 393.57, ALogP 4.39, HBA 4, HBD 1, PSA 62.3, QED 0.56
Compound (SMILES): O=C(OCC(COc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: ZMNWXCJLFBVMEJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 623.59, ALogP 3.02, HBA 11, HBD 6, PSA 216.99, QED 0.1
Compound (SMILES): O=C(OCC(NS(=O)(=O)c1ccccc1)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: VMKYWYSMWRGVAG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 593.57, ALogP 3.31, HBA 10, HBD 6, PSA 207.76, QED 0.12
Compound (SMILES): Cc1cc(/C=C/c2cc(C(C)C)c(O)c(C(C)C)c2)n[nH]1
InChIKey: VTXYVNRRDQIDHX-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 284.4, ALogP 4.84, HBA 2, HBD 2, PSA 48.91, QED 0.84
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Sc3ccccc32)CC1
InChIKey: QWVMUCNKNQTBRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor
Measurement: Ki = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 0, PSA 31.73, QED 0.75
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC
InChIKey: HDCVHSOSPSFMCT-RNPQISIMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Inhibition of [125I]ET1 binding to Endothelin A receptor of murine 3T3 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 865, ALogP 0.98, HBA 10, HBD 11, PSA 311.24, QED 0.06
Compound (SMILES): CCOc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: NWMIXFOVOGAALM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 350.42, ALogP 2.92, HBA 4, HBD 1, PSA 61.46, QED 0.79
Compound (SMILES): O=C(O)C[C@H](C#Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: AFEBUYQIVROWSL-YADHBBJMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 439.56, ALogP 2.02, HBA 4, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3nccc4ccccc34)CC2)n1
InChIKey: MTKBETYFVNKLOG-CQSZACIVSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 335.41, ALogP 2.4, HBA 6, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): Cc1cc(/C=C/c2cc(C)c(O)c(C)c2)[nH]n1
InChIKey: CJYWMUBMXOPPSA-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 228.29, ALogP 3.21, HBA 2, HBD 2, PSA 48.91, QED 0.83
Compound (SMILES): COc1cc(/C=C/c2cc(C)n[nH]2)cc(OC)c1O
InChIKey: BBHITBYRRFMRKX-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 260.29, ALogP 2.61, HBA 4, HBD 2, PSA 67.37, QED 0.89
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
InChIKey: BUCWZDOCJZKCPQ-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): CN1CCN(C2=Nc3cnccc3Sc3ccccc32)CC1
InChIKey: GCTKZGZNZBTSIN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 0, PSA 31.73, QED 0.75
Compound (SMILES): COc1ccc2[nH]c(=S)n3c2c1CN(CC=C(C)C)[C@@H](C)C3
InChIKey: KVRRUCHBZVUKKH-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 317.46, ALogP 3.88, HBA 4, HBD 1, PSA 33.19, QED 0.69
Compound (SMILES): C#CC(C)NC1CCc2ccc(SC(=O)N(C)C)cc21
InChIKey: YFDSCOBTZXZXEN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 1.52-2.21
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 288.42, ALogP 3.06, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): COc1ccccc1-c1cncc(C(CC(=O)O)NC(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)c1
InChIKey: FWUBZVPKPDMTEU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.65, ALogP 3.41, HBA 6, HBD 3, PSA 120.86, QED 0.44
Compound (SMILES): Cc1ccnc(N2CCN(c3ccnc([C@@H](C)O)n3)CC2)n1
InChIKey: PIEKQZBZOFUQGP-GFCCVEGCSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 300.37, ALogP 0.95, HBA 7, HBD 1, PSA 78.27, QED 0.9
Compound (SMILES): COc1cccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1
InChIKey: BNRNDWNDFOMWFM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.65, ALogP 3.41, HBA 6, HBD 3, PSA 120.86, QED 0.44
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(OCC(C)C)cc2)c1C
InChIKey: LMIVZHGYWWZPOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 400.5, ALogP 4.79, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(OC(C)C)cc2)c1C
InChIKey: DYLKKVMDOFKPBE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.47, ALogP 4.55, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2cccs2)c1C
InChIKey: SKJUIECMMRBDLX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay.
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 334.42, ALogP 3.82, HBA 5, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): COc1cc(/C=C/c2cc(C)no2)cc(OC)c1O
InChIKey: CFGLNBSICDYSTO-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 261.28, ALogP 2.88, HBA 5, HBD 1, PSA 64.72, QED 0.92
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCN(C(=O)/C=C/C2CCNCC2)C1)c1cccnc1
InChIKey: DAAOVRXMYNJKRS-ZGQVYYGYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 400.48, ALogP 1.12, HBA 5, HBD 3, PSA 111.63, QED 0.59
Compound (SMILES): c1ccc(CC2CCN(CCCSc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: WWSLKCMTKLTICP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 365.55, ALogP 5, HBA 3, HBD 1, PSA 31.92, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(SCCCN3CCC(Cc4ccccc4)CC3)nc2c1
InChIKey: NUOUVDQBWABUQE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 410.54, ALogP 4.91, HBA 5, HBD 1, PSA 75.06, QED 0.25
Compound (SMILES): Cc1nnc(SCCCN2CCC(Cc3ccccc3)CC2)s1
InChIKey: AKHPGLXRXQHYOE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.55, ALogP 4.28, HBA 5, HBD 0, PSA 29.02, QED 0.55
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1
InChIKey: ABNXKGFLZFSILK-RTBURBONSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 416.52, ALogP 1.73, HBA 5, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2cc(C)no2)cc(C(C)(C)C)c1O
InChIKey: ZLYMBHLTWYKVSM-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 287.36, ALogP 4.17, HBA 4, HBD 1, PSA 55.49, QED 0.92
Compound (SMILES): Cc1cc(/C=C/c2ccc(O)cc2)on1
InChIKey: BRMWVCCQAGRUMG-QPJJXVBHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 201.22, ALogP 2.86, HBA 3, HBD 1, PSA 46.26, QED 0.81
Compound (SMILES): O=C(OCCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: ORVUCMUEXPKXML-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 466.44, ALogP 3.62, HBA 8, HBD 5, PSA 161.59, QED 0.18
Compound (SMILES): Cc1cc(/C=C/c2ccccc2)on1
InChIKey: HPEIOZLJNFUVJJ-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 185.23, ALogP 3.15, HBA 2, HBD 0, PSA 26.03, QED 0.72
Compound (SMILES): CCC1(c2ccc(N)cc2)CC(=O)NC1=O
InChIKey: QPJZAHJMZUCFMF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 uM (Km=0.13 uM)
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 218.26, ALogP 0.96, HBA 3, HBD 2, PSA 72.19, QED 0.57
Compound (SMILES): COc1cc(/C=C/c2cc(C(=O)O)[nH]n2)ccc1O
InChIKey: DVYCTZNHNGHEII-DUXPYHPUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.25, ALogP 1.99, HBA 4, HBD 3, PSA 95.44, QED 0.78
Compound (SMILES): COc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: IRWKUXXPQOGSND-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 358.42, ALogP 3.77, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ncccn2)c1C
InChIKey: OFRKUESHXBIBCU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay.
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 330.37, ALogP 2.55, HBA 6, HBD 1, PSA 97.98, QED 0.79
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2cccnc2)c1C
InChIKey: JRBXLVCTGYNQPT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 329.38, ALogP 3.15, HBA 5, HBD 1, PSA 85.09, QED 0.79
Compound (SMILES): CN1C(=O)CC(C)(c2ccc(N)cc2)C1=O
InChIKey: CHYHXQPYXJMIAD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 uM (Km=0.13 uM)
Measurement: IC50 = 15660 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.26, ALogP 0.92, HBA 3, HBD 1, PSA 63.4, QED 0.56
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CC#CCOCc1ccc(O)c(C(N)=O)c1
InChIKey: QBNJONOASBEBHT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 514.46, ALogP 3.15, HBA 6, HBD 2, PSA 136.96, QED 0.35
Compound (SMILES): NC1=NC(OCc2ccnc(Cl)c2)c2[nH]cnc2N1
InChIKey: RDYKDNCJYKJBRC-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 278.7, ALogP 1.41, HBA 6, HBD 3, PSA 101.21, QED 0.74
Compound (SMILES): Nc1n[nH]c(SCCN2CCC(Cc3ccccc3)CC2)n1
InChIKey: QBYJJUVRVSZXBY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.46, ALogP 2.43, HBA 5, HBD 2, PSA 70.83, QED 0.8
Compound (SMILES): c1ccc(CC2CCN(CCCSc3nc4ccc[nH]c-4n3)CC2)cc1
InChIKey: RXTDKEORLMBDME-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.53, ALogP 4.35, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3nsc4ccccc34)CC2)n1
InChIKey: SVVWIIDSAOAHAI-GFCCVEGCSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.44, ALogP 2.47, HBA 7, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)CC(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: XBQMARLCINVHEM-KTASUMOXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 692.81, ALogP 2.7, HBA 7, HBD 7, PSA 221.81, QED 0.11