lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(=O)oc2cc(OCCCN3CCN(c4ccccc4)CC3)ccc12
InChIKey: LMTBBOFCAUHANH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 394.47, ALogP 3.39, HBA 6, HBD 0, PSA 55.15, QED 0.45
Compound (SMILES): CONc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O
InChIKey: ZUIVWUJDCHSHER-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for adenosine A3 receptor as inhibition of [125I]AB-MECA binding to human receptor expressed in HEK 293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 350.16, ALogP 0.31, HBA 9, HBD 3, PSA 114.55, QED 0.41
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IPSYPUKKXMNCNQ-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Competitive binding affinity to human adenosine A3 receptor expressed in CHO cells after 90 mins by flow cytometric analysis in presence of MRS5449
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)NCN2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: AUCTYGBZIOGIIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 343.86, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COc1cc(=O)oc2cc(OCCCN3CCN(c4ncccn4)CC3)ccc12
InChIKey: RVWBSEDETCKVHN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 396.45, ALogP 2.18, HBA 8, HBD 0, PSA 80.93, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c(OC)cc(=O)oc3c2)CC1
InChIKey: XTQWEIZIKPNRTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 424.5, ALogP 3.4, HBA 7, HBD 0, PSA 64.38, QED 0.41
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZQKRHODUKHITR-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.4, ALogP -0.2, HBA 9, HBD 4, PSA 134.42, QED 0.48
Compound (SMILES): CCOC(=O)/C=C1\CC(CC)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SMAVFAOGHDJNBS-RCCKNPSSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.58, ALogP 4.91, HBA 6, HBD 1, PSA 101.07, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c(C)cc(=O)oc3c2)CC1
InChIKey: WYYRWPAVRAAIOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 408.5, ALogP 3.7, HBA 6, HBD 0, PSA 55.15, QED 0.44
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc(F)c(F)c2)CC1
InChIKey: KSCNWOYWUOCFLO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 568.58, ALogP 3.15, HBA 7, HBD 2, PSA 117.28, QED 0.39
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(I)ccc1OC
InChIKey: JHMTYLJMPBFCTD-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](S)-sulpiride binding in striatal homogenates of rat brain
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 388.25, ALogP 2.51, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: COKFAUSKNMGISZ-BMGIYVBOSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: pA2 value towards endothelin receptor A was determined as functional ETA antagonism
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 520.56, ALogP 4.69, HBA 9, HBD 1, PSA 117.07, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)c2cc(/C=C/C(=O)NO)n(C)c2)cc1
InChIKey: JUNHQBJCWZVSAT-BQYQJAHWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Experimental anti-HDAC (anti-histone deacetylase) activity of the compound
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 284.31, ALogP 2.08, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1
InChIKey: KZNGNTKISMAXAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 332.35, ALogP 2.7, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): Cn1c(-c2ccccc2F)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: OGMPGZVDXMCVJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]CCPA
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 365.41, ALogP 2.8, HBA 6, HBD 2, PSA 89.85, QED 0.65
Compound (SMILES): Clc1ccccc1NCC1=NCCN1
InChIKey: DYFUNGBOKHWQAJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]-p-iodoclonidine from I1 receptor imidazoline binding site in Sprague-Dawley rat kidney cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 209.68, ALogP 1.75, HBA 3, HBD 2, PSA 36.42, QED 0.8
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc(F)c(F)c2)CC1
InChIKey: YXGDGGYNHGGLOW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 535.55, ALogP 3.5, HBA 6, HBD 2, PSA 114.77, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: VWLOQZCQYQZEHT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 584.62, ALogP 3.78, HBA 7, HBD 2, PSA 117.28, QED 0.36
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: OYCNDOVCOWSGBD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 577.59, ALogP 2.78, HBA 9, HBD 2, PSA 160.42, QED 0.21
Compound (SMILES): Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: PSJFQTPTZIHBKW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]CCPA
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 365.41, ALogP 2.8, HBA 6, HBD 2, PSA 89.85, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.3, ALogP -5.4, HBA 11, HBD 8, PSA 189.53, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCC(=O)O)ccc1Cl
InChIKey: JKAQBWOSNXZORA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 306.73, ALogP 0.19, HBA 4, HBD 3, PSA 126.56, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCC(=O)O)ccc1Cl
InChIKey: ZXIOGTSLMNOLSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 292.7, ALogP -0.2, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2nnc(S)s2)cc1
InChIKey: LBGVCTHGPAGHRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 316.39, ALogP 0.73, HBA 7, HBD 3, PSA 115.04, QED 0.57
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Sc1ccc([N+](=O)[O-])cc1
InChIKey: XFNLFWZVHZGCOI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 8215 nM (pChEMBL 5.079999923706055)
Descriptors: MW 289.4, ALogP 4.99, HBA 3, HBD 0, PSA 43.14, QED 0.58
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIKey: LKIHSHORFRAFNJ-QTXBERLJSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 416.43, ALogP 4.39, HBA 5, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIKey: ZRCURVJXQGLLOZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.35, ALogP 2.7, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCC)c1=O
InChIKey: PJBFVWGQFLYWCB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Binding affinity to mouse adenosine A1 receptor
Measurement: Ki = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 356.47, ALogP 2.78, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: TZRRVSCDIPHXHN-BYAJYZPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 766.94, ALogP 5.07, HBA 8, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1Cl
InChIKey: YOQSKXPKSCJVKE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for the inhibition of norepinephrine [3H]NE reuptake into rat cortical membranes
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.68, ALogP 5.65, HBA 3, HBD 1, PSA 28.78, QED 0.62
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1-c1cccc(C(F)(F)F)c1
InChIKey: LPJSSRYUEBRCEV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for the inhibition of norepinephrine [3H]NE reuptake into rat cortical membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 354.78, ALogP 5.36, HBA 3, HBD 1, PSA 28.78, QED 0.64
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1-c1ccccc1N1CCOCC1
InChIKey: NBAKCTOCDHUKRB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for the inhibition of norepinephrine [3H]NE reuptake into rat cortical membranes
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 371.89, ALogP 4.18, HBA 5, HBD 1, PSA 41.25, QED 0.75
Compound (SMILES): Cc1cc(-n2c(-c3c(F)cccc3F)csc2=N)ccc1Cl
InChIKey: XOZRMOCCYGQSFS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for the inhibition of serotonin [3H]SER reuptake into rat forebrain membranes
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 336.79, ALogP 4.93, HBA 3, HBD 1, PSA 28.78, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCCN(CCC2CCNCC2)C3=O)C(=O)O)cc1
InChIKey: YLFFZEQHDMFOEC-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human umbilical vein endothelial cells (HUVEC) attachment to fibrinogen (FG)
Measurement: IC50 > 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 546.65, ALogP 0.59, HBA 8, HBD 4, PSA 162.73, QED 0.34
Compound (SMILES): O=C1OCC2=C1C(c1ccc(F)c(F)c1)N(C(=O)NCCCN1CCC(c3ccccc3)(c3ccccc3)CC1)C(=O)N2
InChIKey: LUSDCJGCJWYOSQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 586.64, ALogP 5.02, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): C[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: MRGDOZGZFFCDRJ-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated intracellular 45Ca2+ influx by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.62, ALogP 4.08, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): N=C(N)c1ccc(Oc2cccc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: VATCDKFGSBVBMX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by fluorescence assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 347.38, ALogP 3.23, HBA 5, HBD 4, PSA 131.09, QED 0.4
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: PZOHOALJQOFNTB-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal His-tagged DHODH (31 to 395 residues) expressed in Escherichia coli using DHO as substrate measured after 20 mins by DCPI dye-based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.37, ALogP 5.85, HBA 2, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): Cc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: QZUXRMOPAGPTIY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 227.27, ALogP 1.31, HBA 5, HBD 2, PSA 62.2, QED 0.77
Compound (SMILES): CCCOc1ccc2[nH]c3cnc(C(=O)OCC)c(COC)c3c2c1
InChIKey: WRXDVVALWQGPMW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 342.4, ALogP 3.83, HBA 5, HBD 1, PSA 73.44, QED 0.66
Compound (SMILES): CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIKey: QTANTQQOYSUMLC-UHFFFAOYSA-O
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.41, ALogP 4.13, HBA 2, HBD 2, PSA 55.92, QED 0.33
Compound (SMILES): CC(O)(CC(=O)O)CC(=O)O
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 162.14, ALogP -0.31, HBA 3, HBD 3, PSA 94.83, QED 0.53
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: STJMRWALKKWQGH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.19, ALogP 3, HBA 3, HBD 3, PSA 58.28, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: HGPPSHNJMSQHSO-XJURRUFCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Effective concentration was measured towards delta opioid receptor using mouse vas deferens(MVD, delta) bioassay in vitro
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 605.69, ALogP -2.1, HBA 8, HBD 8, PSA 251.91, QED 0.1
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1
InChIKey: KKJYVDXDZURHMA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in absence of Zn2+
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 290.33, ALogP 2.31, HBA 3, HBD 4, PSA 107.23, QED 0.34
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: BGRKMKHJBDYTGS-IWGRKNQJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2Cc2ccc(O)cc2)cc1O
InChIKey: KSITVHDHIJKJBG-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C gamma
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.51, ALogP 4.09, HBA 9, HBD 4, PSA 150.59, QED 0.27
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)nc21
InChIKey: CWCLGIJGJSHBLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 321.17, ALogP 2.88, HBA 5, HBD 1, PSA 73.8, QED 0.75
Compound (SMILES): c1cnc2cc(NC3=NCCN3)ccc2n1
InChIKey: PVKUNRLEOHFACD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor from cultured LM(tk-) cells using [3H]-prazosin
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 213.24, ALogP 1, HBA 5, HBD 2, PSA 62.2, QED 0.74
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: NZUXTCRYWPXTJA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 461.4, ALogP 3.35, HBA 7, HBD 1, PSA 66.29, QED 0.57
Compound (SMILES): Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F
InChIKey: XQSPYNMVSIKCOC-NTSWFWBYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.25, ALogP -0.46, HBA 7, HBD 2, PSA 90.37, QED 0.73
Compound (SMILES): CNC(=O)CC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)NC)C(=O)O
InChIKey: WMVFFTPYCGKWCT-PCCBWWKXSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 505.62, ALogP 0.09, HBA 6, HBD 6, PSA 165.73, QED 0.16
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: MACKJBHSMLAAGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 397.26, ALogP 5.05, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccccc12
InChIKey: SAQDVULJSRMFJO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.32, ALogP 3.01, HBA 2, HBD 1, PSA 53.17, QED 0.75
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)C[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: ZKUXVTKGURJPOW-YESZJQIVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 418.49, ALogP -0.05, HBA 5, HBD 5, PSA 136.63, QED 0.45
Compound (SMILES): O=S(=O)(CCCS)c1ccc(Sc2ccccc2)cc1
InChIKey: UGLOKYALFGIDPP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 324.49, ALogP 3.93, HBA 4, HBD 1, PSA 34.14, QED 0.82
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C gamma
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: BRUXMHJPZAHHIV-WRWFCRRXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Effective concentration was measured towards delta opioid receptor using mouse vas deferens(MVD, delta) bioassay in vitro
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 810.95, ALogP -0.49, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: YQDQZNIFGIPRHF-FVGRXGBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Effective concentration was measured towards delta opioid receptor using mouse vas deferens(MVD, delta) bioassay in vitro
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 687.89, ALogP 2.29, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): Oc1ccc([C@@H]2CNCc3sccc32)cc1O
InChIKey: QDKUSZZMIFQVPN-JTQLQIEISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.32, ALogP 2.39, HBA 4, HBD 3, PSA 52.49, QED 0.68
Compound (SMILES): N=C(N)c1ccc(Oc2cccc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: XWYDBEAPGXZEHX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 346.39, ALogP 3.84, HBA 4, HBD 4, PSA 118.2, QED 0.4
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccc(-c3ccccc3)cc2)C(=O)N1
InChIKey: DOXXSEYJDIFFAY-KMDXXIMOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 508.62, ALogP 2.01, HBA 5, HBD 5, PSA 136.63, QED 0.4
Compound (SMILES): CNC(=O)[C@@H]1CCC(=O)OCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: PMVTXYIJWIAFKQ-OKZBNKHCSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 476.53, ALogP -0.51, HBA 7, HBD 5, PSA 162.93, QED 0.36
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: NSZHVJWSFHBPMB-OKZBNKHCSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.52, ALogP 0.34, HBA 5, HBD 5, PSA 136.63, QED 0.46
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
InChIKey: OZRNSSUDZOLUSN-LBPRGKRZSA-N
Target: Dihydrofolate synthase/folylpolyglutamate synthase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P08192
Assay: Inhibition of Escherichia coli K-12 recombinant His-tagged folylpoly-gamma-glutamate synthetase expressed in Escherichia coli BL21 LC-MS/MS method
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 443.42, ALogP 0.01, HBA 9, HBD 7, PSA 211.89, QED 0.28
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1
InChIKey: INAAIJLSXJJHOZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 424.51, ALogP 4.23, HBA 5, HBD 3, PSA 84.07, QED 0.4
Compound (SMILES): O=C(OC1CCCC1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: WOFBHAKTZOZODW-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta II
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.48, ALogP 4.01, HBA 8, HBD 5, PSA 161.59, QED 0.24
Compound (SMILES): O=C(NC1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 685.79, ALogP -0.37, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: MKVMEJKNLUWFSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of cyclin dependent kinase 4 (CDK4)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 532.52, ALogP 6.45, HBA 6, HBD 3, PSA 95.07, QED 0.26
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: AUPQOJCSCYBFTO-LWBAHHHCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro activity was determined for the anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1092.36
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: IFPPYSWJNWHOLQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 512.44, ALogP 5.77, HBA 7, HBD 1, PSA 72.28, QED 0.31
Compound (SMILES): O=C(OC1CCCC1Oc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: NIUBYBAPAVVDMG-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C gamma
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.45, ALogP 3.6, HBA 9, HBD 5, PSA 170.82, QED 0.24
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21
InChIKey: YBSJFWOBGCMAKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.52, ALogP 2.99, HBA 7, HBD 4, PSA 150.22, QED 0.22
Compound (SMILES): O=C(NCN1CCN(c2ccccc2Cl)CC1)c1cccc(Cl)c1
InChIKey: OFDQLTVLCXEIAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor D2 was determined by using [3H]spiperone as radioligand
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 364.28, ALogP 3.5, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)cc1
InChIKey: FJYYLTSACBJXID-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activation of human dopamine receptor stimulating mitogenesis in Dopamine receptor D4-transfected CHO pro-5 cells using [3H]thymidine as radioligand
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 334.42, ALogP 2.38, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2ccc(C)cc2)CC1
InChIKey: YBUOJMCAVXYQBO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activation of human dopamine receptor stimulating mitogenesis in Dopamine receptor D4-transfected CHO pro-5 cells using [3H]thymidine as radioligand
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)O
InChIKey: DLMNZGAILMQDHA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 414.47, ALogP 4.04, HBA 6, HBD 2, PSA 107.89, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2cccc(Cl)c2)CC1
InChIKey: QPKPFUJFLVQTCR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activation of human dopamine receptor stimulating mitogenesis in Dopamine receptor D4-transfected CHO pro-5 cells using [3H]thymidine as radioligand
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 359.86, ALogP 2.86, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1c2ccccc2nc2ccccc12
InChIKey: QEPQNYIXWTVWDP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.33, ALogP 5.04, HBA 4, HBD 1, PSA 68.06, QED 0.33
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NCc4ccccc4)nc3n2)CC1
InChIKey: XARWOHKDCBRPBQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 579.54, ALogP 5.37, HBA 7, HBD 3, PSA 98.31, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCn2nc(-c3ccccc3)c(C(C)=O)c(N)c2=O)CC1
InChIKey: HPKLBVVRBBCHTN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: The compound was tested for binding affinity on [3H]- prazosin as specific ligand on Human cloned alpha-1D adrenergic receptor in CHO cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 447.54, ALogP 2.53, HBA 8, HBD 1, PSA 93.69, QED 0.56
Compound (SMILES): Cn1nc(Cl)c2cn3nc(NCCN4CCN(c5ccccc5Cl)CC4)ccc3c2c1=O
InChIKey: RORFUFVFDXKMOM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: The compound was tested for binding affinity on [3H]- prazosin as specific ligand on Human cloned alpha-1D adrenergic receptor in CHO cells
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.38, ALogP 3.12, HBA 8, HBD 1, PSA 70.7, QED 0.48
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC4CCCCC4)nc3n2)CC1
InChIKey: CLVSAAPONJRSGJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 571.56, ALogP 5.5, HBA 7, HBD 3, PSA 98.31, QED 0.31
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccccc1
InChIKey: DYEFUKCXAQOFHX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 12982 nM (pChEMBL 4.889999866485596)
Descriptors: MW 274.18
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)cc1
InChIKey: LVEXBQONPVYXPA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 595.54, ALogP 5.7, HBA 8, HBD 3, PSA 107.54, QED 0.21
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: NHJSWORVNIOXIT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.45, ALogP 3.21, HBA 7, HBD 3, PSA 124.28, QED 0.62
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1F
InChIKey: HFEKDTCAMMOLQP-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.17, ALogP -1.57, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): Cn1nc(Cl)c2cn3nc(NCCN4CCN(c5ccccc5)CC4)ccc3c2c1=O
InChIKey: NZTHPWQOSONJAR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: The compound was tested for binding affinity on [3H]- prazosin as specific ligand on Human cloned alpha-1D adrenergic receptor in CHO cells
Measurement: Ki = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 437.94, ALogP 2.47, HBA 8, HBD 1, PSA 70.7, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: LOMJUIDZCZPNCP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 5.04, HBA 4, HBD 1, PSA 68.06, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCNc2ccc3c4c(=O)n(C)nc(Cl)c4cn3n2)CC1
InChIKey: STIKULJYVCUQJQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: The compound was tested for binding affinity on [3H]- prazosin as specific ligand on Human cloned alpha-1D adrenergic receptor in CHO cells
Measurement: Ki = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.96, ALogP 2.48, HBA 9, HBD 1, PSA 79.93, QED 0.47
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: GVJHHUAWPYXKBD-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.72, ALogP 8.84, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): O=C(OC1CNCC1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: MKPSMRQVGPTYRL-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 493.47, ALogP 2.43, HBA 9, HBD 6, PSA 173.62, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: PAOOQRRWBZDBPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.33, ALogP 5.04, HBA 4, HBD 1, PSA 68.06, QED 0.33
Compound (SMILES): CN(C)c1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: JBLZRKIIUFHPCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.22, ALogP 3.37, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: IRWYTHSKXPTLDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.18, ALogP 3.61, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: NZHAVEPSCYGCPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 434.37, ALogP 4.45, HBA 6, HBD 1, PSA 63.05, QED 0.53
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CNCC2Cc2ccc(O)cc2)cc1O
InChIKey: PEZLAFKDOMGSEL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta II
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 507.5, ALogP 2.51, HBA 10, HBD 5, PSA 162.62, QED 0.24
Compound (SMILES): N=C(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: XXTWZTPVNIYSJZ-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 521.64, ALogP 2.14, HBA 5, HBD 4, PSA 145.45, QED 0.25
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCN3CCOCC3)nc21
InChIKey: CSLJSOAIJCEXMF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 448.35, ALogP 3.44, HBA 7, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN3CCN(c4ccccc4)CC3)ccc12
InChIKey: ZYBLSQVXWVJACW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was measured for the inhibition of [3H]8-OH-DPAT binding to rat hippocampus membrane (5-HT1A receptor)
Measurement: Ki = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 378.47, ALogP 3.69, HBA 5, HBD 0, PSA 45.92, QED 0.48
Compound (SMILES): C#CCN[C@@H]1CCc2ccccc21
InChIKey: RUOKEQAAGRXIBM-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 171.24, ALogP 1.9, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CCCN1Cc2ccccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: VNVHTKVGILYCGH-YLJYHZDGSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Effective concentration as Adenylate cyclase activity was measured in rat homogenate
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 309.41, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): O=S(=O)(CCCS)c1ccc(Oc2ccccc2)cc1
InChIKey: CTVWOVYWOFCAMW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.42, ALogP 3.57, HBA 4, HBD 1, PSA 43.37, QED 0.83
Compound (SMILES): c1ccc2c(c1)CCN(c1ccncc1)C2
InChIKey: CIOBWNSCGKJAQU-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to His tagged human EED (77 to 441 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 210.28, ALogP 2.64, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1
InChIKey: PQCDARQYKPNDHN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.41, ALogP 4.8, HBA 7, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): CCN(CC)CCOc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: TXIHQMLNWLFVHM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of fibroblast growth factor receptor (FGFr) tyrosine kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.44, ALogP 5.77, HBA 7, HBD 1, PSA 72.28, QED 0.31
Compound (SMILES): COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: QQQZGKVRDOCMAW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.36, ALogP 5.14, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)NCN2CCN(c3ccccc3Cl)CC2)c1
InChIKey: ZVHOLIZEVQEFBP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activation of human dopamine receptor stimulating mitogenesis in Dopamine receptor D4-transfected CHO pro-5 cells using [3H]thymidine as radioligand
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.86, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C(NCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIKey: NZCZNMGSFLEVRM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activation of human dopamine receptor stimulating mitogenesis in Dopamine receptor D4-transfected CHO pro-5 cells using [3H]thymidine as radioligand
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 329.83, ALogP 2.85, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2cccc(C)c2)CC1
InChIKey: JIXQPDNGVCMIOH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activation of human dopamine receptor stimulating mitogenesis in Dopamine receptor D4-transfected CHO pro-5 cells using [3H]thymidine as radioligand
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cc1ccc(-c2csc(=N)n2-c2ccc(Cl)cc2)cc1
InChIKey: KDPLWJOCZRJRHL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for the inhibition of norepinephrine [3H]NE reuptake into rat cortical membranes
Measurement: Ki = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.81, ALogP 4.65, HBA 3, HBD 1, PSA 28.78, QED 0.71
Compound (SMILES): N#Cc1ccccc1N1CCN(CNC(=O)c2ccccc2)CC1
InChIKey: YVWOLSSJSAUBFF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activation of human dopamine receptor stimulating mitogenesis in Dopamine receptor D4-transfected CHO pro-5 cells using [3H]thymidine as radioligand
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 320.4, ALogP 2.07, HBA 4, HBD 1, PSA 59.37, QED 0.94
Compound (SMILES): C[S+]([O-])CCCCN=C=S
InChIKey: SUVMJBTUFCVSAD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-TK in human A431 cell lysate assessed as reduction in EGF stimulated kinase activity after 60 mins using biotinylated peptide substrate by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 177.29, ALogP 1.25, HBA 3, HBD 0, PSA 35.42, QED 0.27