lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cccc(F)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: OMTODGNXVHOPIA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.37, ALogP 3.67, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): COc1cc2ccccc2nc1COc1ccc(-c2nn(C)cc2-c2ccncc2)cc1
InChIKey: DMJIVIUKEVILJD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1cc(COc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)nc2ccccc12
InChIKey: BAKYRZWLXMZDHC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1ccc2nc(COc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)ccc2c1
InChIKey: BXQCPJKMAVAOIN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
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 A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
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 M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 431.27, ALogP 2.82, HBA 5, HBD 1, PSA 90.63, QED 0.79
Compound (SMILES): C[C@@H](O)CN1CCC(=O)N(Cc2ccccc2)CCC(=O)N(Cc2ccccc2)CCC(=O)N(CCc2c[nH]c3ccccc23)CC(=O)N(CCCCN)CCC1=O
InChIKey: QEOXEVGKIRZJDO-PGUFJCEWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-somatostatin from human sst4 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 794.01, ALogP 3.95, HBA 7, HBD 3, PSA 163.59, QED 0.17
Compound (SMILES): C[C@@H](O)CN1CCC(=O)N(Cc2ccccc2)CCC(=O)N(Cc2ccccc2)CCC(=O)N(CCc2c[nH]c3ccccc23)CCC(=O)N(CCCCN)CCC1=O
InChIKey: DIOYVLVEKIRKSJ-PSXMRANNSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-somatostatin from human sst4 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 808.04, ALogP 4.34, HBA 7, HBD 3, PSA 163.59, QED 0.17
Compound (SMILES): COC(=O)CCN(Cc1ccccc1)C(=O)CCN(C[C@@H](C)O)C(=O)CCN(CCCCN)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CCN(Cc1ccccc1)C(C)=O
InChIKey: FVHNWIDPRCSQPU-DIPNUNPCSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-somatostatin from human sst5 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 868.09, ALogP 4.13, HBA 9, HBD 3, PSA 189.89, QED 0.06
Compound (SMILES): COC(=O)CCN(Cc1ccccc1)C(=O)CCN(C[C@@H](C)O)C(=O)CCN(CCCCN)C(=O)CCN(CCc1c[nH]c2ccccc12)C(=O)CCN(Cc1ccccc1)C(C)=O
InChIKey: KXNLUXKSHXOTOL-KXQOOQHDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-somatostatin from human sst4 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 882.12, ALogP 4.52, HBA 9, HBD 3, PSA 189.89, QED 0.05
Compound (SMILES): COc1cccc(CNC(=O)N(C)c2nc(-c3ccncc3)cs2)c1
InChIKey: DPJRGWXPXGPHGL-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.44, ALogP 3.56, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1cccc(F)c1
InChIKey: BZMYCBISXGQOME-LLVKDONJSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 342.4, ALogP 4.23, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1cccc(Cl)c1
InChIKey: ZZOWQPSBJUXHCA-LLVKDONJSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.85, ALogP 4.74, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): C[C@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIKey: MQYQXIHEKOMMHJ-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
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 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 324.41, ALogP 4.09, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: UJYHOKCIZXHJLJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
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 Akt phosphorylation in human A431 cells after 1 hr by immunoblotting method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
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 Akt phosphorylation in human A431 cells after 1 hr by immunoblotting method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 412.29, ALogP 5.07, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): OB(O)c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: CYQJUWYAFMCLIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.53
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 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.9, ALogP 3.89, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): Cc1cc(Oc2ccccc2C)c2[nH]c(N3CCOCC3)cc(=O)c2c1
InChIKey: STJRWYLHJNKJBJ-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 350.42, ALogP 3.77, HBA 4, HBD 1, PSA 54.56, QED 0.78
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2oc(-c3ccncc3)cc(=O)c2c1
InChIKey: BWCHMAXKQWYVNL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 5.34, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): Cc1cc(NCc2ccccc2C)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: GJEIGDFMFRYVLI-UHFFFAOYSA-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 = 110 nM (pChEMBL 6.960000038146973)
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: 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 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: 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 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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
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 N-terminal myristoylated human PI3Kbeta expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
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.NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: OWOVYLSSMDVDIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.31, ALogP 1.71, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): CN(C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: DXRIKERZCUUBEE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
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): CN(C)CCN1CCCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: ZKJFRHZPOHGRIM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of rat eNOS
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 342.51, ALogP 3.89, HBA 4, HBD 2, PSA 42.36, QED 0.64
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: QAIRKPPXZDHERV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cl.Cl.O=C(O)CN[C@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: CWOMCLVWSXLYKC-HGKUZVQUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins
Measurement: EC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 518.65, ALogP 3.66, HBA 6, HBD 3, PSA 91.26, QED 0.41
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=N)c4ccco4)cc23)CC1.Cl.Cl
InChIKey: CAIIYVGKPOHHBC-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 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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OHDPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.42, ALogP 2.47, HBA 6, HBD 2, PSA 60.98, QED 0.74
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](N(C)C)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: QHTQDWDQNYDZCZ-ZYQPZWKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 392.59, ALogP 4.7, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): COc1cc(NCCCC(C)N)c2ncccc2c1.Cl.Cl
InChIKey: UWWYFQYAIHDLFL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
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 JAK2 (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 468.36, ALogP 2.86, HBA 6, HBD 3, PSA 77.99, QED 0.37
Compound (SMILES): Cl.Cl.Cl.N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: FXRGDDWODUOLPQ-HKPSJHCMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.96, ALogP 0.74, HBA 8, HBD 2, PSA 118.59, QED 0.49
Compound (SMILES): Cc1ccc(-c2c(CC(=O)N3CCC[C@H]3C(N)=O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: FWBXPFJPDWWLBB-IKXQUJFKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DDP9 expressed in HEK293-F cells after 90 mins by spectrophotometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 422.57, ALogP 3.04, HBA 4, HBD 2, PSA 102.31, QED 0.72
Compound (SMILES): Cc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: GNLAUOZRIHVBBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor by competition binding assay
Measurement: IC50 = 2189 nM (pChEMBL 5.659999847412109)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
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.Cl.N=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1
InChIKey: XCOWNFKJUOKQDV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 369.92, ALogP 5.17, HBA 3, HBD 3, PSA 47.91, QED 0.31
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): Cl.Cl.O=C(O)CN[C@@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: CWOMCLVWSXLYKC-LZRGLGAVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 518.65, ALogP 3.66, HBA 6, HBD 3, PSA 91.26, QED 0.41
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: NMXHCRDZUHHHIS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 1 hr by HTRF assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 475.66, ALogP 5.87, HBA 6, HBD 2, PSA 66.17, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCc1nc(O)c(CNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: GPDVNRULAZKNBV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: pA2 is the negative log of the molar concentration required to double the agonism of opioid receptor delta 1
Measurement: Kd = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 550.66, ALogP 1.51, HBA 9, HBD 7, PSA 196.71, QED 0.2
Compound (SMILES): Cl.Cl.Cl.Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CC[C@@H](N)CC2)c1
InChIKey: ZVZMRARBCRQHQT-COZJCMDMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 346.86, ALogP 2.99, HBA 4, HBD 1, PSA 64.15, QED 0.93
Compound (SMILES): Cl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIKey: PIUNXHHZRIUBOV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8BMN3
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)c2C)CC1.Cl.Cl.Cl
InChIKey: JYUAHTUNBVFGGJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 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): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2C1CCNCC1)c1cccs1
InChIKey: ZCBRBLDHBXTQSQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](N(C)CC3CC3)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: DJOXPWCORVJOEF-UZHKHKMISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 432.65, ALogP 5.48, HBA 3, HBD 1, PSA 26.71, QED 0.6
Compound (SMILES): CN[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1.Cl.Cl
InChIKey: XEZDTNPNVDUMNH-MQPHJAPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.56, ALogP 4.36, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): CN1CCC2C(C1)c1cccc3c1N2c1ccccc1CS3
InChIKey: YVENIGOVHPMTDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to serotonin 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-Glu-Tyr peptide as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
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 = 23 nM (pChEMBL 7.639999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): COc1cc(COc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)nc2ccccc12
InChIKey: BAKYRZWLXMZDHC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1ccc2nc(COc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)ccc2c1
InChIKey: BXQCPJKMAVAOIN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
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 A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
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: Agonist activity at human TRPV1
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.27, ALogP 2.82, HBA 5, HBD 1, PSA 90.63, QED 0.79
Compound (SMILES): C[C@@H](O)CN1CCC(=O)N(Cc2ccccc2)CCC(=O)N(Cc2ccccc2)CCC(=O)N(CCc2c[nH]c3ccccc23)CC(=O)N(CCCCN)CCC1=O
InChIKey: QEOXEVGKIRZJDO-PGUFJCEWSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-somatostatin from human sst5 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 794.01, ALogP 3.95, HBA 7, HBD 3, PSA 163.59, QED 0.17
Compound (SMILES): C[C@@H](O)CN1CCC(=O)N(Cc2ccccc2)CCC(=O)N(Cc2ccccc2)CCC(=O)N(CCc2c[nH]c3ccccc23)CCC(=O)N(CCCCN)CCC1=O
InChIKey: DIOYVLVEKIRKSJ-PSXMRANNSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-somatostatin from human sst5 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 808.04, ALogP 4.34, HBA 7, HBD 3, PSA 163.59, QED 0.17
Compound (SMILES): COC(=O)CCN(Cc1ccccc1)C(=O)CCN(C[C@@H](C)O)C(=O)CCN(CCCCN)C(=O)CCN(CCc1c[nH]c2ccccc12)C(=O)CCN(Cc1ccccc1)C(C)=O
InChIKey: KXNLUXKSHXOTOL-KXQOOQHDSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-somatostatin from human sst5 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 882.12, ALogP 4.52, HBA 9, HBD 3, PSA 189.89, QED 0.05
Compound (SMILES): C[C@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIKey: MQYQXIHEKOMMHJ-LBPRGKRZSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.41, ALogP 4.09, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: UJYHOKCIZXHJLJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (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-mediated ERK phosphorylation in human A431 cells after 1 hr by immunoblotting method
Measurement: IC50 = 509 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 ERK phosphorylation in human A431 cells after 1 hr by immunoblotting method
Measurement: IC50 = 1158 nM (pChEMBL 5.940000057220459)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of human PI3KC2beta by non-radiometric ADP-Glo assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 434.9, ALogP 3.89, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2oc(-c3ccncc3)cc(=O)c2c1
InChIKey: BWCHMAXKQWYVNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.43, ALogP 5.34, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): Cc1cc(NCc2ccccc2C)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: GJEIGDFMFRYVLI-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 = 870 nM (pChEMBL 6.059999942779541)
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: 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 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: 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 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: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 1774 nM (pChEMBL 5.75)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
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): CN(C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: DXRIKERZCUUBEE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
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): CN(C)CCN1CCCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: ZKJFRHZPOHGRIM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of rat iNOS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.51, ALogP 3.89, HBA 4, HBD 2, PSA 42.36, QED 0.64
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: QAIRKPPXZDHERV-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha-1D adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST-tagged JAK1 catalytic domain (unknown origin) using pEY (4:1) as substrate incubated for 120 mins in presence of 33P-labeled ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 468.36, ALogP 2.86, HBA 6, HBD 3, PSA 77.99, QED 0.37
Compound (SMILES): Cl.Cl.Cl.N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: FXRGDDWODUOLPQ-HKPSJHCMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.96, ALogP 0.74, HBA 8, HBD 2, PSA 118.59, QED 0.49
Compound (SMILES): Cc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: GNLAUOZRIHVBBM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: inhibition of dopamine D4 receptor by competition binding assay
Measurement: IC50 = 3942 nM (pChEMBL 5.400000095367432)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
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: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 33807.8 nM (pChEMBL 4.46999979019165)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): Cl.Cl.Cl.Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CC[C@@H](N)CC2)c1
InChIKey: ZVZMRARBCRQHQT-COZJCMDMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.86, ALogP 2.99, HBA 4, HBD 1, PSA 64.15, QED 0.93
Compound (SMILES): Cl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIKey: PIUNXHHZRIUBOV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3/beta-4 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R4G9
Assay: Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]ACh release by scintillation counting relative to control
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)c2C)CC1.Cl.Cl.Cl
InChIKey: JYUAHTUNBVFGGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 by luceferin-based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](N(C)CC3CC3)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: DJOXPWCORVJOEF-UZHKHKMISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 432.65, ALogP 5.48, HBA 3, HBD 1, PSA 26.71, QED 0.6
Compound (SMILES): CN1CCC2C(C1)c1cccc3c1N2c1ccccc1CS3
InChIKey: YVENIGOVHPMTDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to serotonin 5-HT2B receptor (unknown origin) by PDSP assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
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: 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 = 39 nM (pChEMBL 7.409999847412109)
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: 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 = 66 nM (pChEMBL 7.179999828338623)
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: 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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 534.6, ALogP 4.63, HBA 8, HBD 3, PSA 132, QED 0.16