lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)cc23)c1
InChIKey: XGSCWZVQRNHENL-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant HER2 (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 459.49, ALogP 2.91, HBA 8, HBD 3, PSA 126.21, QED 0.18
Compound (SMILES): COc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: BDCUKYUIVYKXCQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.41, ALogP 3.54, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: GDVRVPIXWXOKQO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): N#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: MNTWNPZVEDQTQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Agonist activity at rat TRPV4 expressed in CHOK1 cells assessed as changes in intracellular calcium level measured for 5 mins by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.34, ALogP 3.46, HBA 5, HBD 1, PSA 90.63, QED 0.77
Compound (SMILES): N#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIKey: RZAIRBXIVAVGHE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 431.27, ALogP 2.82, HBA 5, HBD 1, PSA 90.63, QED 0.79
Compound (SMILES): CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: UJYHOKCIZXHJLJ-UHFFFAOYSA-N
Target: Myotonin-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09013
Assay: Inhibition of DMPK (unknown origin)
Measurement: IC50 = 34.06 nM (pChEMBL 7.46999979019165)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: SIHPKLUMSSJTTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR-mediated pS6 phosphorylation in human A431 cells after 1 hr by immunoblotting method
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 410.27, ALogP 4.85, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): CCC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: XPXQVLFZWXRRHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR-mediated pS6 phosphorylation in human A431 cells after 1 hr by immunoblotting method
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 412.29, ALogP 5.07, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)CO2
InChIKey: KWDKVVZOYYHCRG-FRKPEAEDSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of human PI3KC2alpha by non-radiometric ADP-Glo assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.9, ALogP 3.89, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): Cc1cc(NCc2ccccc2C)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: GJEIGDFMFRYVLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.45, ALogP 2.76, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1
InChIKey: MQMKRQLTIWPEDM-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 4.49, HBA 8, HBD 2, PSA 109.76, QED 0.41
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIKey: BMMXYEBLEBULND-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.54, ALogP 4.38, HBA 8, HBD 1, PSA 77.21, QED 0.37
Compound (SMILES): N=C(N)NCCCC(NC(=O)CCC(=O)OC[N+]1(c2cc(=O)c3cccc(-c4ccccc4)c3o2)CCOCC1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)[O-]
InChIKey: SVNJBEMPMKWDCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 3225 nM (pChEMBL 5.489999771118164)
Descriptors: MW 852.86, ALogP -2.87, HBA 14, HBD 9, PSA 341.7, QED 0.02
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: HBPXWEPKNBHKAX-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 393.54, ALogP 3.35, HBA 6, HBD 2, PSA 101.21, QED 0.83
Compound (SMILES): CN(C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: DXRIKERZCUUBEE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.49, ALogP 3.5, HBA 4, HBD 2, PSA 42.36, QED 0.65
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: QAIRKPPXZDHERV-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=N)c4ccco4)cc23)CC1.Cl.Cl
InChIKey: CAIIYVGKPOHHBC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 320.4, ALogP 3.52, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)NCC2.Cl.Cl
InChIKey: WNDMPEJJAWXNBF-CKUXDGONSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha-1B adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 356.42, ALogP 2.47, HBA 6, HBD 2, PSA 60.98, QED 0.74
Compound (SMILES): COc1cc(NCCCC(C)N)c2ncccc2c1.Cl.Cl
InChIKey: UWWYFQYAIHDLFL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.78
Compound (SMILES): Cl.Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: CVZJSHRSJMHZLV-BEDCTKBTSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST-tagged JAK2 catalytic domain (unknown origin) using pEY (4:1) as substrate incubated for 120 mins in presence of 33P-labeled ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 468.36, ALogP 2.86, HBA 6, HBD 3, PSA 77.99, QED 0.37
Compound (SMILES): Cc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: GNLAUOZRIHVBBM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.42, ALogP 4.35, HBA 5, HBD 1, PSA 53.4, QED 0.58
Compound (SMILES): CN(C)CCN1C(=O)CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: NGFJLBUDBMXNIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 342.47, ALogP 3.03, HBA 4, HBD 2, PSA 59.43, QED 0.65
Compound (SMILES): Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: SLFBHJZSKXPYCM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 481.52, ALogP 0.83, HBA 8, HBD 6, PSA 181.06, QED 0.14
Compound (SMILES): CCCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl.Cl
InChIKey: GALZHFMLEOXHOW-ULPJBCFESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)c2C)CC1.Cl.Cl.Cl
InChIKey: JYUAHTUNBVFGGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luceferin-based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 528.1, ALogP 5.75, HBA 5, HBD 1, PSA 53.4, QED 0.3
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2C1CCNCC1)c1cccs1
InChIKey: ZCBRBLDHBXTQSQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CN1CCC2C(C1)c1cccc3c1N2c1ccccc1CS3
InChIKey: YVENIGOVHPMTDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to serotonin 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.45, ALogP 4.23, HBA 3, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIKey: RGIXMSXCHQWNPC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 540.42, ALogP 6.55, HBA 6, HBD 3, PSA 102.16, QED 0.2
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIKey: SEVGOOROBLVJGK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 485.55, ALogP 5.77, HBA 6, HBD 3, PSA 102.16, QED 0.2
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)Nc5ccccc5N)c4)cc23)c1
InChIKey: UGEGMLHKJYPRKJ-JLHYYAGUSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 534.6, ALogP 4.63, HBA 8, HBD 3, PSA 132, QED 0.16
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)cc23)c1
InChIKey: XGSCWZVQRNHENL-RMKNXTFCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 459.49, ALogP 2.91, HBA 8, HBD 3, PSA 126.21, QED 0.18
Compound (SMILES): N#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: MNTWNPZVEDQTQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in CHOK1 cells assessed as inhibition of PF-04674114/GSK1016790A-induced changes in intracellular calcium level measured for 5 mins by FLIPR assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 441.34, ALogP 3.46, HBA 5, HBD 1, PSA 90.63, QED 0.77
Compound (SMILES): N#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIKey: RZAIRBXIVAVGHE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 431.27, ALogP 2.82, HBA 5, HBD 1, PSA 90.63, QED 0.79
Compound (SMILES): CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: UJYHOKCIZXHJLJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 7.77 nM (pChEMBL 8.109999656677246)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: SIHPKLUMSSJTTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR L858R/T790M mutant autophosphorylation in human HCC827 cells after 1 hr by immunoblotting method
Measurement: EC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 410.27, ALogP 4.85, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): CCC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: XPXQVLFZWXRRHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR L858R/T790M mutant autophosphorylation in human HCC827 cells after 1 hr by immunoblotting method
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.29, ALogP 5.07, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)CO2
InChIKey: KWDKVVZOYYHCRG-FRKPEAEDSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK by non-radiometric ADP-Glo assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.9, ALogP 3.89, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): Cc1cc(NCc2ccccc2C)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: GJEIGDFMFRYVLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 364.45, ALogP 2.76, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1
InChIKey: MQMKRQLTIWPEDM-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 4.49, HBA 8, HBD 2, PSA 109.76, QED 0.41
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIKey: BMMXYEBLEBULND-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.54, ALogP 4.38, HBA 8, HBD 1, PSA 77.21, QED 0.37
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: HBPXWEPKNBHKAX-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.54, ALogP 3.35, HBA 6, HBD 2, PSA 101.21, QED 0.83
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: QAIRKPPXZDHERV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=N)c4ccco4)cc23)CC1.Cl.Cl
InChIKey: CAIIYVGKPOHHBC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 320.4, ALogP 3.52, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)NCC2.Cl.Cl
InChIKey: WNDMPEJJAWXNBF-CKUXDGONSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha-1A adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 356.42, ALogP 2.47, HBA 6, HBD 2, PSA 60.98, QED 0.74
Compound (SMILES): COc1cc(NCCCC(C)N)c2ncccc2c1.Cl.Cl
InChIKey: UWWYFQYAIHDLFL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.78
Compound (SMILES): Cl.Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: CVZJSHRSJMHZLV-BEDCTKBTSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST-tagged TYK2 catalytic domain (unknown origin) using pEY (4:1) as substrate incubated for 120 mins in presence of 33P-labeled ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.36, ALogP 2.86, HBA 6, HBD 3, PSA 77.99, QED 0.37
Compound (SMILES): Cc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: GNLAUOZRIHVBBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.42, ALogP 4.35, HBA 5, HBD 1, PSA 53.4, QED 0.58
Compound (SMILES): CN(C)CCN1C(=O)CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: NGFJLBUDBMXNIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.47, ALogP 3.03, HBA 4, HBD 2, PSA 59.43, QED 0.65
Compound (SMILES): Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: SLFBHJZSKXPYCM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.52, ALogP 0.83, HBA 8, HBD 6, PSA 181.06, QED 0.14
Compound (SMILES): CCCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl.Cl
InChIKey: GALZHFMLEOXHOW-ULPJBCFESA-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. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)c2C)CC1.Cl.Cl.Cl
InChIKey: JYUAHTUNBVFGGJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 by luceferin-based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 528.1, ALogP 5.75, HBA 5, HBD 1, PSA 53.4, QED 0.3
Compound (SMILES): CN1CCC2C(C1)c1cccc3c1N2c1ccccc1CS3
InChIKey: YVENIGOVHPMTDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to serotonin 5-HT3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.45, ALogP 4.23, HBA 3, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIKey: RGIXMSXCHQWNPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl1 (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 540.42, ALogP 6.55, HBA 6, HBD 3, PSA 102.16, QED 0.2
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIKey: SEVGOOROBLVJGK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant InsR (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 485.55, ALogP 5.77, HBA 6, HBD 3, PSA 102.16, QED 0.2
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)Nc5ccccc5N)c4)cc23)c1
InChIKey: UGEGMLHKJYPRKJ-JLHYYAGUSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant InsR (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 534.6, ALogP 4.63, HBA 8, HBD 3, PSA 132, QED 0.16
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)cc23)c1
InChIKey: XGSCWZVQRNHENL-RMKNXTFCSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant InsR (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 459.49, ALogP 2.91, HBA 8, HBD 3, PSA 126.21, QED 0.18
Compound (SMILES): COc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: BDCUKYUIVYKXCQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 340.41, ALogP 3.54, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): N#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: MNTWNPZVEDQTQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at human TRPV4 expressed in CHOK1 cells assessed as changes in intracellular calcium level measured for 5 mins by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.34, ALogP 3.46, HBA 5, HBD 1, PSA 90.63, QED 0.77
Compound (SMILES): N#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIKey: RZAIRBXIVAVGHE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 431.27, ALogP 2.82, HBA 5, HBD 1, PSA 90.63, QED 0.79
Compound (SMILES): CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: UJYHOKCIZXHJLJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKepsilon (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: SIHPKLUMSSJTTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR L858R/T790M mutant-mediated Akt phosphorylation in human HCC827 cells after 1 hr by immunoblotting method
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 410.27, ALogP 4.85, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): CCC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: XPXQVLFZWXRRHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR L858R/T790M mutant-mediated Akt phosphorylation in human HCC827 cells after 1 hr by immunoblotting method
Measurement: EC50 > 4576 nM (pChEMBL 5.340000152587891)
Descriptors: MW 412.29, ALogP 5.07, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1
InChIKey: MQMKRQLTIWPEDM-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 4.49, HBA 8, HBD 2, PSA 109.76, QED 0.41
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIKey: BMMXYEBLEBULND-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.54, ALogP 4.38, HBA 8, HBD 1, PSA 77.21, QED 0.37
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: HBPXWEPKNBHKAX-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction of Akt phosphorylation at Ser473 in presence of 0.5% fetal calf serum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.54, ALogP 3.35, HBA 6, HBD 2, PSA 101.21, QED 0.83
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: QAIRKPPXZDHERV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=N)c4ccco4)cc23)CC1.Cl.Cl
InChIKey: CAIIYVGKPOHHBC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 320.4, ALogP 3.52, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): COc1cc(NCCCC(C)N)c2ncccc2c1.Cl.Cl
InChIKey: UWWYFQYAIHDLFL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.78
Compound (SMILES): Cl.Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: CVZJSHRSJMHZLV-BEDCTKBTSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant GST-tagged c-Src catalytic domain (unknown origin) using pEY (4:1) as substrate incubated for 120 mins in presence of 33P-labeled ATP
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 468.36, ALogP 2.86, HBA 6, HBD 3, PSA 77.99, QED 0.37
Compound (SMILES): Cc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: GNLAUOZRIHVBBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 472.42, ALogP 4.35, HBA 5, HBD 1, PSA 53.4, QED 0.58
Compound (SMILES): Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: SLFBHJZSKXPYCM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.52, ALogP 0.83, HBA 8, HBD 6, PSA 181.06, QED 0.14
Compound (SMILES): CCCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl.Cl
InChIKey: GALZHFMLEOXHOW-ULPJBCFESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CN1CCC2C(C1)c1cccc3c1N2c1ccccc1CS3
InChIKey: YVENIGOVHPMTDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to serotonin 5-HT4 receptor (unknown origin) by PDSP assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 308.45, ALogP 4.23, HBA 3, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIKey: RGIXMSXCHQWNPC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 540.42, ALogP 6.55, HBA 6, HBD 3, PSA 102.16, QED 0.2
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIKey: SEVGOOROBLVJGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl1 (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 485.55, ALogP 5.77, HBA 6, HBD 3, PSA 102.16, QED 0.2
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)Nc5ccccc5N)c4)cc23)c1
InChIKey: UGEGMLHKJYPRKJ-JLHYYAGUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl1 (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 534.6, ALogP 4.63, HBA 8, HBD 3, PSA 132, QED 0.16
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)cc23)c1
InChIKey: XGSCWZVQRNHENL-RMKNXTFCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl1 (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 459.49, ALogP 2.91, HBA 8, HBD 3, PSA 126.21, QED 0.18
Compound (SMILES): N#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: MNTWNPZVEDQTQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in CHOK1 cells assessed as inhibition of PF-04674114/GSK1016790A-induced changes in intracellular calcium level measured for 5 mins by FLIPR assay
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.34, ALogP 3.46, HBA 5, HBD 1, PSA 90.63, QED 0.77
Compound (SMILES): N#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIKey: RZAIRBXIVAVGHE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Agonist activity at rat TRPV4 expressed in CHOK1 cells assessed as changes in intracellular calcium level measured for 5 mins by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.27, ALogP 2.82, HBA 5, HBD 1, PSA 90.63, QED 0.79
Compound (SMILES): CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: UJYHOKCIZXHJLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: SIHPKLUMSSJTTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR L858R/T790M mutant-mediated ERK phosphorylation in human HCC827 cells after 1 hr by immunoblotting method
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 410.27, ALogP 4.85, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): CCC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: XPXQVLFZWXRRHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR L858R/T790M mutant-mediated ERK phosphorylation in human HCC827 cells after 1 hr by immunoblotting method
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.29, ALogP 5.07, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1
InChIKey: MQMKRQLTIWPEDM-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 4.49, HBA 8, HBD 2, PSA 109.76, QED 0.41
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIKey: BMMXYEBLEBULND-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.54, ALogP 4.38, HBA 8, HBD 1, PSA 77.21, QED 0.37
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: HBPXWEPKNBHKAX-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 393.54, ALogP 3.35, HBA 6, HBD 2, PSA 101.21, QED 0.83
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: QAIRKPPXZDHERV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): COc1cc(NCCCC(C)N)c2ncccc2c1.Cl.Cl
InChIKey: UWWYFQYAIHDLFL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.78
Compound (SMILES): Cc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: GNLAUOZRIHVBBM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.42, ALogP 4.35, HBA 5, HBD 1, PSA 53.4, QED 0.58
Compound (SMILES): CCCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl.Cl
InChIKey: GALZHFMLEOXHOW-ULPJBCFESA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CN1CCC2C(C1)c1cccc3c1N2c1ccccc1CS3
InChIKey: YVENIGOVHPMTDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to serotonin 5-HT5A receptor (unknown origin) by PDSP assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.45, ALogP 4.23, HBA 3, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIKey: RGIXMSXCHQWNPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.42, ALogP 6.55, HBA 6, HBD 3, PSA 102.16, QED 0.2
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIKey: SEVGOOROBLVJGK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 485.55, ALogP 5.77, HBA 6, HBD 3, PSA 102.16, QED 0.2
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)Nc5ccccc5N)c4)cc23)c1
InChIKey: UGEGMLHKJYPRKJ-JLHYYAGUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 534.6, ALogP 4.63, HBA 8, HBD 3, PSA 132, QED 0.16
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)cc23)c1
InChIKey: XGSCWZVQRNHENL-RMKNXTFCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.49, ALogP 2.91, HBA 8, HBD 3, PSA 126.21, QED 0.18
Compound (SMILES): N#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIKey: RZAIRBXIVAVGHE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in CHOK1 cells assessed as inhibition of PF-04674114/GSK1016790A-induced changes in intracellular calcium level measured for 5 mins by FLIPR assay
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 431.27, ALogP 2.82, HBA 5, HBD 1, PSA 90.63, QED 0.79
Compound (SMILES): CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: UJYHOKCIZXHJLJ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin)
Measurement: IC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: SIHPKLUMSSJTTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR L858R/T790M mutant-mediated pS6 phosphorylation in human HCC827 cells after 1 hr by immunoblotting method
Measurement: EC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 410.27, ALogP 4.85, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): CCC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: XPXQVLFZWXRRHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR L858R/T790M mutant-mediated pS6 phosphorylation in human HCC827 cells after 1 hr by immunoblotting method
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.29, ALogP 5.07, HBA 5, HBD 3, PSA 78.94, QED 0.53