lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)c2c(nn(C)c2Cc2ccccc2)N2CC(C)(C)N=C12
InChIKey: XZXFCSVKXLUIFK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of phosphodiesterase 5 from bovine lung
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 323.4, ALogP 2.05, HBA 5, HBD 0, PSA 53.73, QED 0.85
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)CC3)nc(N)c2cc1OC
InChIKey: RYPUHXSUCBWYDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.38, ALogP 0.9, HBA 7, HBD 1, PSA 93.81, QED 0.89
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: FTDBTBLFOYBMNU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The binding affinity towards Alpha-1B adrenergic receptor in the COS cell line.
Measurement: Ki = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 449.51, ALogP 2.54, HBA 8, HBD 1, PSA 110.88, QED 0.55
Compound (SMILES): O.O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(O)cc1
InChIKey: JWLSJYVGKANSOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 309.41, ALogP 3.88, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O.O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(CO)cc1
InChIKey: PRULUEUBVVXMEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.66, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O.OC(CC1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: MTZVWBQCAVLKBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 327.44, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H]2CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O
InChIKey: MRIVWKAJWKKYCM-WSURCRKTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 38360 nM (pChEMBL 4.420000076293945)
Descriptors: MW 500.72, ALogP 4.48, HBA 5, HBD 2, PSA 78.87, QED 0.33
Compound (SMILES): O=C(N[C@@H]1CCN(c2cccc3c2CCO3)C1)C1CC1
InChIKey: MYPJFFALPYPMPA-GFCCVEGCSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 272.35, ALogP 1.73, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3c(Cl)cccc32)CC1(C)C
InChIKey: NXUBPNABLKWHGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(C)C(C)(C)C1)CC2c1ccc(F)cc1
InChIKey: QMRDYJDBHVLYNI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 352.5, ALogP 4.74, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)C(N1CCNC(C)(C)C1)CC2c1ccc(F)cc1
InChIKey: YGBDHZJMOPGGDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 338.47, ALogP 4.39, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1(C)C
InChIKey: FOLDFBZXQLCLJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 406.47, ALogP 5.45, HBA 2, HBD 0, PSA 6.48, QED 0.61
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn12
InChIKey: ZMEPAGFWARRSBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.44, ALogP 3.95, HBA 4, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): O=C(CCN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1
InChIKey: DOHBWZBXSGIRIR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
Measurement: Ki = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 338.43, ALogP 3.54, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: PXWNTBGUQKWMOQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The binding affinity towards Alpha-1B adrenergic receptor in the COS cell line.
Measurement: Ki = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 435.48, ALogP 2.15, HBA 8, HBD 1, PSA 110.88, QED 0.46
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)CC3)nc(NC(C)=O)c2cc1OC
InChIKey: BLNRJCOAQFRNAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.41, ALogP 1.27, HBA 7, HBD 1, PSA 96.89, QED 0.86
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CCN1
InChIKey: DLAZTOJTTMSVCY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 392.44, ALogP 5.11, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: XIHQWIIPJIXLEO-FXHHUKKCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 466.71, ALogP 5.36, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIKey: HZOTXNIDOKRKQY-KQFGCDFKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro binding affinity was determined against acetylcholinesterase from torpedo californica
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 440.67, ALogP 5.15, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): C=C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: AWZOTLBLGSFFML-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.23, ALogP 4.42, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): COC(=O)c1ccc2[nH]c(C(=O)NC3Cc4ccccc4N(C)C3=O)cc2c1
InChIKey: IONIWZRSZHTCFY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 377.4, ALogP 2.27, HBA 4, HBD 2, PSA 91.5, QED 0.69
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1(C)C
InChIKey: KMKBRLPCUKJMSX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: KUUJEXLRLIPQQJ-UHFFFAOYSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to recombinant human BAX (1 to 92 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 10 mins by microscale thermophoresis analysis
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 467.21, ALogP 3.59, HBA 4, HBD 2, PSA 40.43, QED 0.62
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(F)c(C#N)c3)cc21
InChIKey: QYXWQJJMCRIUKE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an alkaline phosphatase assay in the T47D human breast carcinoma cell line
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 296.3, ALogP 4.16, HBA 3, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)n1
InChIKey: AJHNROHOVIQWOE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 498.57, ALogP 3.88, HBA 7, HBD 3, PSA 145.99, QED 0.34
Compound (SMILES): C=C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: UHUXAMBAPFKPGQ-XVNBXDOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 396.25, ALogP 4.21, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): CC(C)C(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: MRHCVLSMVRDSOU-GFCCVEGCSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 274.36, ALogP 1.97, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: FSSZVYLSEYZOSN-LLVKDONJSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 246.31, ALogP 1.34, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: KVMSWMUZFCLLFV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity against progesterone receptor (PR) in an alkaline phosphatase assay in the T47D human breast carcinoma cell line
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 296.3, ALogP 4.16, HBA 3, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(Cl)c3)cc21
InChIKey: QFJFPUFDMQGULL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity against progesterone receptor (PR) in an alkaline phosphatase assay in the T47D human breast carcinoma cell line
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.74, ALogP 4.94, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCCC[C@H](NC(C)=O)[C@@H]1CC(C(=O)O)C[C@H]1N=C(N)N
InChIKey: FOEDJODWGAJPQM-HSTDOPHLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 298.39, ALogP 0.43, HBA 3, HBD 4, PSA 130.8, QED 0.4
Compound (SMILES): CCCC[C@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@H]1N=C(N)N
InChIKey: FOEDJODWGAJPQM-NOOOWODRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 298.39, ALogP 0.43, HBA 3, HBD 4, PSA 130.8, QED 0.4
Compound (SMILES): O=C(/C=C/C(F)(F)F)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: IINXAWRVTBPNCW-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 437.22, ALogP 5.19, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3c(N)[nH]nc3c2)n1
InChIKey: AEYDPNMBTYKTBF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 487.55, ALogP 3.21, HBA 7, HBD 4, PSA 161.78, QED 0.3
Compound (SMILES): Cc1ncnc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: AHNLHQCSIYSRNV-GRYCIOLGSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% for in vitro activity against human SDH (sorbitol dehydrogenase)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 329.41, ALogP 1.13, HBA 8, HBD 1, PSA 91.16, QED 0.9
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: PUQPKVFFZKBJLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(C#N)ccc3[nH]2)Cc2ccccc21
InChIKey: VDFAECYBULQGGS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.37, ALogP 2.36, HBA 3, HBD 2, PSA 88.99, QED 0.75
Compound (SMILES): CN1CCN(C2CC(c3ccccc3)c3ccccc32)CC1
InChIKey: PBNIVFQAAKTXAH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 292.43, ALogP 3.51, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CN1CCN(C2CC(c3ccccc3)c3ccc(Cl)cc32)CC1
InChIKey: OUTQVQKOJHLKNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 326.87, ALogP 4.16, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COc1cccc(-c2ccc3c(c2)C(C)(C)OC(=O)N3)c1
InChIKey: XCKPZLTYDJLOFR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an alkaline phosphatase assay in the T47D human breast carcinoma cell line
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 283.33, ALogP 4.16, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@H]1N=C(N)N
InChIKey: FOCBRFMNUQOMCY-LPWJVIDDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 312.41, ALogP 0.68, HBA 3, HBD 4, PSA 130.8, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(B(O)O)c2)n1
InChIKey: IATABIGBXJIAJO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 476.32
Compound (SMILES): Cc1cn(-c2nccc(N3C[C@@H](C)N(c4ccnc([C@@H](C)O)n4)[C@@H](C)C3)n2)c(C)n1
InChIKey: WEMUMVQYFQWGAP-OWCLPIDISA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% for in vitro activity against human SDH (sorbitol dehydrogenase)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.51, ALogP 2.23, HBA 9, HBD 1, PSA 96.09, QED 0.7
Compound (SMILES): Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: FTEQMUXMWCGJAF-GRYCIOLGSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% for in vitro activity against human SDH (sorbitol dehydrogenase)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.44, ALogP 1.44, HBA 8, HBD 1, PSA 91.16, QED 0.89
Compound (SMILES): CNCCOc1ccccc1
InChIKey: GUMBNOITRNRLCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for its agonist activity against human recombinant 5-hydroxytryptamine 1D receptor alpha for comparison purpose.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): CN[C@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JWXHDRKYNVTFGQ-CLAROIROSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for binding affinity against delta opioid receptor of mouse vas deferens using [3H]-DPDPE
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 574.73, ALogP 1.48, HBA 8, HBD 6, PSA 156.86, QED 0.26
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: KHGDILJGZLKKBP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 358.43, ALogP 3.15, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Br)cc32)CC1(C)C
InChIKey: NAYPPFWCBZMRQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 417.37, ALogP 5.19, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): COc1ccc2[nH]c(C(=O)NC3Cc4ccccc4N(C)C3=O)cc2c1
InChIKey: VGPGYTIRMRNAKF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.39, ALogP 2.49, HBA 3, HBD 2, PSA 74.43, QED 0.76
Compound (SMILES): CCc1ccc2[nH]c(C(=O)NC3Cc4ccccc4N(C)C3=O)cc2c1
InChIKey: VHWQXQNPLMETQZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 347.42, ALogP 3.05, HBA 2, HBD 2, PSA 65.2, QED 0.76
Compound (SMILES): C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIKey: GCHGDPVSONOHQE-PNUJEHDGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro binding affinity was determined against acetylcholinesterase from torpedo californica
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 438.66, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1
InChIKey: WCIMNWWUWRWLBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 370.47, ALogP 3.02, HBA 4, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): CC(C)c1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1
InChIKey: LUZRJLPCCNZOME-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.52, ALogP 4.14, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): CCC1(CC)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1C
InChIKey: SWKUTDHWEYGQHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 400.97, ALogP 5.86, HBA 2, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1CCCO
InChIKey: LYDWOPLSIWWSOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.97, ALogP 4.83, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3[nH]nc(N)c3c2)n1
InChIKey: OHEKCCOBFUNVPU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 487.55, ALogP 3.21, HBA 7, HBD 4, PSA 161.78, QED 0.3
Compound (SMILES): CCCN(C)CCCOc1ccccc1C1CCCC1
InChIKey: RLSYLPDNQBLNLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for its agonist activity against human recombinant 5-hydroxytryptamine 1D receptor alpha for comparison purpose.
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 275.44, ALogP 4.45, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CCCCN(CCCC)CCOc1cccc2ccccc12
InChIKey: WZRQHWJXDADERL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.46, ALogP 5.12, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(CCC)c1=O
InChIKey: FFFABWVTHTUZHH-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 382.85, ALogP 2.76, HBA 6, HBD 0, PSA 61.82, QED 0.64
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: DAGFPIIJRDEUGX-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 354.8, ALogP 1.89, HBA 6, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): C#CCn1c(=O)c2[nH]c(/C=C/c3cccc(Cl)c3)nc2n(C)c1=O
InChIKey: ZYDYAVJMULQDAX-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 340.77, ALogP 1.88, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): Cc1cccc2nc(N3CCN(C)CC3)c3cccn3c12
InChIKey: FPAYIRCICWYDAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 1B receptor using [3H]5-HT as radioligand.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.38, ALogP 2.55, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1
InChIKey: PIFJXKYJXNZXRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 354.47, ALogP 3.32, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CC1CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1C
InChIKey: NDIIKLHONTYYRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.89, ALogP 4.69, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC1CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)C(C)CN1C
InChIKey: VPBCZFXEYITWLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): C[C@H]1N(C)CCc2cc(Cl)c(O)cc2[C@@]1(C)c1ccccc1
InChIKey: SQJIIXSSALZMDR-BFUOFWGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 315.84, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(C)CC1)CC2c1ccc(F)cc1
InChIKey: ZLENAKCUDMRTST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 324.44, ALogP 3.96, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CC(=O)O[C@H]1[C@@H](NC(=O)c2ccccc2)[C@@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: PUFTXDSOJLKZCI-JHSINFGJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 524.75, ALogP 4.91, HBA 5, HBD 2, PSA 78.87, QED 0.54
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@H]2NCC[C@@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: ZATPZTVNZBDUOD-OOYIDZMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for binding affinity against delta opioid receptor of mouse vas deferens using [3H]-DPDPE
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 586.74, ALogP 1.79, HBA 8, HBD 6, PSA 156.86, QED 0.28
Compound (SMILES): CCCC(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: AUJCIORXQAONNC-LBPRGKRZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 274.36, ALogP 2.12, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CN1CCN(C2CC(c3ccsc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: JUUYXOLEDYTRCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 360.95, ALogP 5, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: PRCXSDHAGJJCKC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an alkaline phosphatase assay in the T47D human breast carcinoma cell line
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 305.74, ALogP 4.94, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@]2(N)CCc3cc(O)ccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: YPQPSKVGWWFRCZ-WENLUUPESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for binding affinity against delta opioid receptor of mouse vas deferens using [3H]-DPDPE
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 586.74, ALogP 1.53, HBA 8, HBD 6, PSA 170.85, QED 0.28
Compound (SMILES): C1=C(c2ccccc2)CCN(C[C@@H]2CCC=C(c3ccccc3)C2)C1
InChIKey: XBGWTWPYCTZIIE-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Tested for binding affinity towards rat striatal dopamine receptor D1 using [3H]-SCH- 23390 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.49, ALogP 5.66, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.49, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(Cl)cc3)cc21
InChIKey: ZFFAAIRKIJZJRS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an alkaline phosphatase assay in the T47D human breast carcinoma cell line
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 287.75, ALogP 4.8, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: VMPIROWONHUKCP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an alkaline phosphatase assay in the T47D human breast carcinoma cell line
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 287.75, ALogP 4.8, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3c(Cl)cccc3[nH]2)Cc2ccccc21
InChIKey: HSLSUYMECGEGSU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 353.81, ALogP 3.14, HBA 2, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cccc(Cl)c3[nH]2)Cc2ccccc21
InChIKey: FPTUMUAOXPDCRC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 353.81, ALogP 3.14, HBA 2, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccc(-c4ccccc4)cc3[nH]2)Cc2ccccc21
InChIKey: YMSYUDDQGKVPSA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.46, ALogP 4.15, HBA 2, HBD 2, PSA 65.2, QED 0.55
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccc(Cl)cc3[nH]2)Cc2ccccc21
InChIKey: WPBXMQUKBSXKHF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.81, ALogP 3.14, HBA 2, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): O=C(NC1CCc2ccccc2NC1=O)c1cc2ccccc2[nH]1
InChIKey: YSLNEFBYIHWCQY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 319.36, ALogP 2.85, HBA 2, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): CN1CCN(C2CC(c3ccccc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: BYPMJBXPNZMNQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccccc3Cl)cc21
InChIKey: MGCPANQAGXWBFT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an alkaline phosphatase assay in the T47D human breast carcinoma cell line
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 287.75, ALogP 4.8, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): OCCN1CCN(c2nc3cccc(F)c3n3cccc23)CC1
InChIKey: IPIHDDGZNDWYGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 1B receptor using [3H]5-HT as radioligand.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.36, ALogP 1.74, HBA 5, HBD 1, PSA 44.01, QED 0.8
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: RKDGTQHEOBQEAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 389.37, ALogP 5.6, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
InChIKey: RVTSEJPJOSUHFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 378.41, ALogP 4.67, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): COC(=O)c1c(Cl)ccc2[nH]c(C(=O)NC3Cc4ccccc4N(C)C3=O)cc12
InChIKey: YLWZZRRLQSIWPX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.85, ALogP 2.93, HBA 4, HBD 2, PSA 91.5, QED 0.65
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cccc(N)c3[nH]2)Cc2ccccc21
InChIKey: KWLMSXADIVLIQI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 334.38, ALogP 2.07, HBA 3, HBD 3, PSA 91.22, QED 0.63
Compound (SMILES): CN1CCN(c2nc3ncccc3n3cccc23)CC1
InChIKey: OSYVRULBWYCRFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 1B receptor using [3H]5-HT as radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 267.34, ALogP 1.63, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1
InChIKey: AIEKUSBFLBFTIU-MENSBAHOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro binding affinity was determined against acetylcholinesterase from torpedo californica
Measurement: Ki = 90300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 388.64, ALogP 5.1, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@H]2NCC[C@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: ZATPZTVNZBDUOD-XZCBWCRCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for binding affinity against delta opioid receptor of mouse vas deferens using [3H]-DPDPE
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 586.74, ALogP 1.79, HBA 8, HBD 6, PSA 156.86, QED 0.28
Compound (SMILES): CC(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: FSSZVYLSEYZOSN-NSHDSACASA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 246.31, ALogP 1.34, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(NC1CCc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VKSJJHHQYWOARV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 353.81, ALogP 3.5, HBA 2, HBD 3, PSA 73.99, QED 0.66
Compound (SMILES): CCC(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: JNAKEKOTQGGNFU-NSHDSACASA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 260.34, ALogP 1.73, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(Cl)cc(F)c3[nH]2)Cc2ccccc21
InChIKey: HACRINPRBMCNDO-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 371.8, ALogP 3.28, HBA 2, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): COC(=O)c1cc2[nH]c(C(=O)NC3Cc4ccccc4N(C)C3=O)cc2cc1Cl
InChIKey: PFLLTJTWVIYVFS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.85, ALogP 2.93, HBA 4, HBD 2, PSA 91.5, QED 0.65
Compound (SMILES): CCCCN1CSC(=S)N(Cc2ccccc2)C1
InChIKey: GKODUQFGYOBNMB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.46, ALogP 3.54, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@](C)(N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: DZDGITMVDYGNLE-GRWWNZOSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for binding affinity against delta opioid receptor of mouse vas deferens using [3H]-DPDPE
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 574.73, ALogP 1.61, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BLNPATOSLCUUSL-IVAOSVALSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for binding affinity against delta opioid receptor of mouse vas deferens using [3H]-DPDPE
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 560.7, ALogP 1.22, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): O=C(NC1CC1)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: YYBSJXRHPDSHKX-LBPRGKRZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 287.36, ALogP 1.66, HBA 3, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): CCCNC(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: MGTDHASWIXDBRS-LBPRGKRZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 289.38, ALogP 1.91, HBA 3, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): CN1CCN(C2CC(c3ccccc3)c3ccccc32)CC1(C)C
InChIKey: USXYBVUAZCVLAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.48, ALogP 4.29, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CCOC(=O)C(CCc1ccc(C(=N)N)cc1)Cn1cnc2ccc(C(=N)N)cc21
InChIKey: ONCZGANFIGDBJF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 406.49, ALogP 2.42, HBA 6, HBD 4, PSA 143.86, QED 0.24
Compound (SMILES): CN1CCN(C2CC(c3cccc(F)c3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: OVWCWUCMWSYGNV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@]2(N)Cc3ccc(O)cc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: RKGXCVAISWNJGS-FRUANSSVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for binding affinity against delta opioid receptor of mouse vas deferens using [3H]-DPDPE
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 572.71, ALogP 1.14, HBA 8, HBD 6, PSA 170.85, QED 0.29
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H]2Cc3ccc(O)cc3CN2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: XUZPZJFWHROOFS-MYGLTJDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for binding affinity against delta opioid receptor of mouse vas deferens using [3H]-DPDPE
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 572.71, ALogP 1.36, HBA 8, HBD 6, PSA 156.86, QED 0.29
Compound (SMILES): CN1CCN(C2CC(c3ccccc3F)c3ccc(Cl)cc32)CC1(C)C
InChIKey: BEJFETGIBLFMPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2
InChIKey: XPYXUCFHJJCHDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.95, ALogP 5.62, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): CCNC(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: CDGKTTRAJGRLKP-NSHDSACASA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 275.35, ALogP 1.52, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: XCEOQSGAJFHDBK-QPJJXVBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter (SERT) using [125I]RTI-55
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 447.57, ALogP 6.89, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: RSEFMSOKHZWZHB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 266.34, ALogP 3.25, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): Cc1cc(N)ccc1C(=O)N1CCCCc2cc(Cl)ccc21
InChIKey: UCIKIAKPLKSIGJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human Vasopressin V2 receptor expressed in HeLa cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 314.82, ALogP 4.21, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): CCNC(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: CDGKTTRAJGRLKP-LLVKDONJSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 275.35, ALogP 1.52, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): CNC(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: YEWRWUULGQJYFI-SNVBAGLBSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 261.32, ALogP 1.13, HBA 3, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): O=C(N[C@H]1CCN(c2cccc3c2CCO3)C1)C1CC1
InChIKey: MYPJFFALPYPMPA-LBPRGKRZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 272.35, ALogP 1.73, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2
InChIKey: QIFYCDNAYDWBME-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.98, ALogP 4.98, HBA 3, HBD 1, PSA 26.71, QED 0.74
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2C(F)(F)F)CC1
InChIKey: RCIAZGDKPJKNPZ-QHHAFSJGSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(0.03-0.5)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 561.5, ALogP 5.98, HBA 5, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): c1csc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)c1
InChIKey: FBZIPLZZCYHKRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 1B receptor using [3H]5-HT as radioligand.
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.46, ALogP 3.27, HBA 6, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): C=CC(=O)N(CCCN1CCOCC1)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: OCBRGIXVRJXGMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 497.4, ALogP 3.77, HBA 7, HBD 1, PSA 83.48, QED 0.47