lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4C)c3)[nH]c2n(CCC)c1=O
InChIKey: CURJJPJNMIVODA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.49, ALogP 2.93, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: MLKTVWCOIHPLFI-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 442.47, ALogP 1.76, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): CCOc1nc(NC(C)=O)cc(C)c1C#N
InChIKey: GRJHMMWMBVTJPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.24, ALogP 1.62, HBA 4, HBD 1, PSA 75.01, QED 0.84
Compound (SMILES): CCOc1cccc(NC(C)=O)n1
InChIKey: NSIROEGSOFOSDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.21, ALogP 1.44, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CCOc1cc(NC(C)=O)nc(N)c1C#N
InChIKey: KUPGKHLDORPQDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 0.89, HBA 5, HBD 2, PSA 101.03, QED 0.79
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nccc(-c3cccs3)n2)cc1
InChIKey: UUBHDKPSKIQBFE-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.52, ALogP 5.06, HBA 5, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(-c3ccccc3)n2)cc1OC
InChIKey: KIFWJAVYYRTXDP-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.46, ALogP 3.6, HBA 7, HBD 2, PSA 93.57, QED 0.46
Compound (SMILES): CN(C)c1ccc2cc3c(cc2c1)C(=O)N(CC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C3=O
InChIKey: OHGKVUSMHZDAKH-SHROADRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 733.83, ALogP 1.47, HBA 9, HBD 5, PSA 208.47, QED 0.13
Compound (SMILES): C[C@@H](O[C@H]1CCC(=O)NC[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VTXWSPAVKRKGBQ-DPMMWBKBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 463.39, ALogP 6, HBA 2, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): FC(F)(F)c1cccnc1N1CCN(c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: WRZHZDCUKDBJFE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 17250 nM (pChEMBL 4.760000228881836)
Descriptors: MW 381.79, ALogP 3.96, HBA 4, HBD 1, PSA 48.05, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ncccc4Cl)CC3)nc2c1
InChIKey: VZFRYDYAXWZFLI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 381.79, ALogP 3.96, HBA 4, HBD 1, PSA 48.05, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ccccc4C(F)(F)F)CC3)nc2c1
InChIKey: AUUJYHBCLDTEJF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.35, ALogP 4.93, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: BICYUGKNJLCYRW-ASSIIPIQSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P22141
Assay: Inhibition of trypsin like activity of yeast 20S proteasome
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 941.13, ALogP 2.37, HBA 11, HBD 11, PSA 309.89, QED 0.05
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=N)NCCCCCCN)CC4)c3Cl)c2n1
InChIKey: UMGLRMIUCPVNGK-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 692.71, ALogP 4.67, HBA 7, HBD 4, PSA 153.74, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](c2ccccc2)N1CCc1ccccc1
InChIKey: MIAUIFWACMXOIB-JAMLYJNESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 603.89, ALogP 9.15, HBA 5, HBD 1, PSA 66.84, QED 0.08
Compound (SMILES): O=C(Nc1cc(-c2ccccc2Cl)nn1-c1ccccc1)c1ccccc1
InChIKey: OMWDAJQIBZZXPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 5.45, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): COc1cccc(-c2cc(NC(=O)c3ccccc3)n(-c3ccccc3)n2)c1
InChIKey: AOYKTDCRRAIYDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.42, ALogP 4.8, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): FC(F)(F)c1cccc(-c2nnnn2Cc2cccnc2)c1Cl
InChIKey: GPZDXUPOKGWEQE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 339.71, ALogP 3.46, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): Fc1c(-c2nnnn2Cc2cccnc2)cccc1C(F)(F)F
InChIKey: ZAXJPUCTNCZGQN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.25, ALogP 2.94, HBA 5, HBD 0, PSA 56.49, QED 0.7
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(F)cc4)c3)[nH]c2n(CCC)c1=O
InChIKey: XTKLYAIJKXTSJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.45, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4C(F)(F)F)c3)[nH]c2n(CCC)c1=O
InChIKey: BVUSWIYHJIKWTL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 460.46, ALogP 3.64, HBA 7, HBD 1, PSA 90.5, QED 0.46
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4CC[C@@H](C(=O)O)N4)cc3)no2)cc1
InChIKey: XXVGJGHFHPWZAV-UXHICEINSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from S1P1 expressed in CHO cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.47, ALogP 4.48, HBA 5, HBD 2, PSA 88.25, QED 0.64
Compound (SMILES): CCC(Sc1nc(O)c(C#N)c(-c2cccc(OC)c2)n1)C(=O)Nc1ccc(C(C)=O)cc1
InChIKey: IMKQISNVNXIKPN-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 462.53, ALogP 4.44, HBA 8, HBD 2, PSA 125.2, QED 0.29
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: KKYHPTKZFGDPSV-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): C[C@@H](O[C@H]1CCNC(=O)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CNWUKDYFDDUVSI-DPMMWBKBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 463.39, ALogP 6, HBA 2, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): C[C@@H](O[C@H]1CCC(=O)N(C)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTYSCDQCCAYENJ-GBLZOACLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 477.42, ALogP 6.35, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: BYXJEHPMAKHHKJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.34, ALogP 5.34, HBA 4, HBD 1, PSA 48.05, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1
InChIKey: HNUQQTOMGPCNBP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 559.44, ALogP 7.01, HBA 4, HBD 1, PSA 48.05, QED 0.27
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ccncc4C(F)(F)F)CC3)nc2c1
InChIKey: BBELHNPWONUBRZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 415.34, ALogP 4.32, HBA 4, HBD 1, PSA 48.05, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ccncc4Cl)CC3)nc2c1
InChIKey: JNOQPIJJQGEYQM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 381.79, ALogP 3.96, HBA 4, HBD 1, PSA 48.05, QED 0.73
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2cc(Cl)c(Cl)cc2C1
InChIKey: XDUYJOAVSBIXIG-ZBEGNZNMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 12210 nM (pChEMBL 4.909999847412109)
Descriptors: MW 382.29, ALogP 2.44, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CN[C@H](C(=O)N2CCCC2)C1
InChIKey: ALOZALQLTPUKED-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.36, ALogP 1.23, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCC(F)(F)C2)C1)N1Cc2ccccc2C1
InChIKey: VJUQFPMKSWQOBY-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.38, ALogP 1.37, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1F)c1ccccc1
InChIKey: VUIVNEVSWBSGCC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 357.39, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): Brc1ccc(N2CCNCC2)cn1
InChIKey: OVRZSDRDBJDKBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 242.12, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(Cl)cc4)c3)[nH]c2n(CCC)c1=O
InChIKey: YOLKEFKOWBQNMM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.91, ALogP 3.27, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): Cc1ncccc1Cn1nnnc1-c1cccc(Cl)c1Cl
InChIKey: UYHSACNMUUOJFJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 320.18, ALogP 3.4, HBA 5, HBD 0, PSA 56.49, QED 0.74
Compound (SMILES): Cc1nc(C)c(Cn2nnnc2-c2cccc(Cl)c2Cl)s1
InChIKey: QSKIVJZHDLOXDZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.24, ALogP 3.77, HBA 6, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H]4CC[C@@H](C(=O)O)N4)cc3)no2)cc1
InChIKey: XXVGJGHFHPWZAV-PMACEKPBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from S1P1 expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.47, ALogP 4.48, HBA 5, HBD 2, PSA 88.25, QED 0.64
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4CC[C@@H](CC(=O)O)N4)cc3)no2)cc1
InChIKey: SJSQQBATFXLXQC-LEWJYISDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from S1P1 expressed in CHO cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 405.5, ALogP 4.87, HBA 5, HBD 2, PSA 88.25, QED 0.58
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCSC2)C1)N1Cc2ccccc2C1
InChIKey: QNQBIRZTFAXZBX-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.44, ALogP 1.04, HBA 4, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CC[C@H](F)C2)C1)N1Cc2ccccc2C1
InChIKey: HLOXULRREFVHRH-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.39, ALogP 1.08, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIKey: QPKROMNIEAEFQA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.26, ALogP 2.72, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): CN(C)c1ccc2cc3c(cc2c1)C(=O)N(CC(NC(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O)C3=O
InChIKey: FATMKOSWYXDNJL-FCTRPSMQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes
Measurement: Ki = 244.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 994.16, ALogP 2.87, HBA 11, HBD 7, PSA 266.67, QED 0.04
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c([N+](=O)[O-])cc2OC)cc(N)c1C#N
InChIKey: HWNQWUTVZUBWMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.38, ALogP 2.04, HBA 9, HBD 2, PSA 162.63, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2nc3c(-c4cc(F)c(F)c(F)c4)cc(C(F)(F)F)cc3[nH]2)CCN1c1ncccc1Br
InChIKey: LBTSPUYNHKIJJS-GFCCVEGCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 570.34, ALogP 6.54, HBA 4, HBD 1, PSA 48.05, QED 0.22
Compound (SMILES): C[C@H]1CN(c2nc3c(-c4cc(F)c(F)c(F)c4)cc(C(F)(F)F)cc3[nH]2)CCN1c1ncccc1Br
InChIKey: LBTSPUYNHKIJJS-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 570.34, ALogP 6.54, HBA 4, HBD 1, PSA 48.05, QED 0.22
Compound (SMILES): C[C@@H](O[C@H]1CCn2ccnc2C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YDFGWCGWYBPBRC-IFZYUDKTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 486.43, ALogP 6.94, HBA 3, HBD 0, PSA 27.05, QED 0.37
Compound (SMILES): C[C@@H](O[C@H]1CCc2nnc(O)n2C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PRWFNQWPCVCDDH-DPMMWBKBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 503.42, ALogP 6.04, HBA 5, HBD 1, PSA 60.17, QED 0.44
Compound (SMILES): Fc1cc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc(F)c1F
InChIKey: TVGAJVWISKWMLL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 545.41, ALogP 6.41, HBA 4, HBD 1, PSA 48.05, QED 0.24
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: ACKGCCXJFAZCFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 536.55, ALogP 6.21, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4c(Cl)cncc4Cl)CC3)nc2c1
InChIKey: XZTHSBGBPKWPGO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.23, ALogP 4.61, HBA 4, HBD 1, PSA 48.05, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ncc([C@@H](C)O)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIKey: MVTYPGQUVNWNEB-CHWSQXEVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 569.94, ALogP 6.48, HBA 5, HBD 2, PSA 68.28, QED 0.22
Compound (SMILES): COc1ccc(CCNC(=O)C23CCC(C)(C(=O)C2=O)C3(C)C)cc1OC
InChIKey: WKJZKNFGZORWFP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11-beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 373.45, ALogP 2.33, HBA 5, HBD 1, PSA 81.7, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4F)c3)[nH]c2n(CCC)c1=O
InChIKey: IFKRZKUTYVNSLN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.45, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: JFUKPHXMRQLKAY-YBXPBZDNSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P23724
Assay: Inhibition of post acid activity of yeast 20S proteasome
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 649.83, ALogP 4.2, HBA 7, HBD 7, PSA 202.36, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: ZGCCSDZZDMJDCH-CQRHBSBTSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P23724
Assay: Inhibition of post acid activity of yeast 20S proteasome
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 664.84, ALogP 3.14, HBA 8, HBD 8, PSA 228.38, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)OCC)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC
InChIKey: DGYSZSCXEDPGFY-VEGQPAGDSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 771.18, ALogP 12.92, HBA 7, HBD 0, PSA 95.97, QED 0.02
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CCO)C(=O)O)cc1
InChIKey: MIPYVVKAPSKISE-AWEZNQCLSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 404.42, ALogP 0.09, HBA 7, HBD 3, PSA 133.99, QED 0.57
Compound (SMILES): CCOc1nc(NC(=O)OC)cc(N)c1C#N
InChIKey: YXSAXIXYUBQUIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP 1.11, HBA 6, HBD 2, PSA 110.26, QED 0.81
Compound (SMILES): CN(CCCl)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FAZUHUXMTHLPAZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 11080 nM (pChEMBL 4.960000038146973)
Descriptors: MW 434.73, ALogP 4.84, HBA 4, HBD 2, PSA 70.15, QED 0.56
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(NC(=O)N(CCCl)N=O)cc23)c1
InChIKey: ONOZVTJDHKAIOL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 12180 nM (pChEMBL 4.909999847412109)
Descriptors: MW 384.83, ALogP 4.44, HBA 6, HBD 2, PSA 99.58, QED 0.37
Compound (SMILES): C[C@@H](O[C@H]1CCn2c(O)nnc2C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZWDMWDRBUJRBNX-DPMMWBKBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 503.42, ALogP 6.04, HBA 5, HBD 1, PSA 60.17, QED 0.44
Compound (SMILES): COc1nc(NCCCN2CCOCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIKey: IGTBNUVMBDYPQG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human A3 receptor
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 565.67, ALogP 4.8, HBA 10, HBD 2, PSA 120.21, QED 0.31
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)CC1
InChIKey: OWMILJDHSTVDQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 532.13, ALogP 5.56, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): CCOc1nc(NC(=O)Cc2ccc(C)cc2)cc(N)c1C#N
InChIKey: OCGXTBFQADYTFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 310.36, ALogP 2.42, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): Cn1c(=O)c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2n(C)c1=O
InChIKey: MCZMFSIUZOSVRA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 336.36, ALogP 0.87, HBA 7, HBD 1, PSA 90.5, QED 0.6
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(OC)cc4)c3)[nH]c2n(CCC)c1=O
InChIKey: NKPLNJOYETWKDI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.49, ALogP 2.63, HBA 8, HBD 1, PSA 99.73, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cn1
InChIKey: KLTHFHWXGRHBGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 354.41, ALogP 4.5, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)OCC)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@@H]1C(=O)OC
InChIKey: DGYSZSCXEDPGFY-LWLZGXAOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 771.18, ALogP 12.92, HBA 7, HBD 0, PSA 95.97, QED 0.02
Compound (SMILES): CCCc1nn(C)c2c(O)nc(-c3cc(C(=O)CN4CCOCC4)ccc3OCC)nc12
InChIKey: AANJEOKXWMXQIE-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of canine retinal cone PDE6
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 439.52, ALogP 2.6, HBA 9, HBD 1, PSA 102.6, QED 0.53
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CC(C)C)C(=O)O)cc1
InChIKey: OGQYVSYKUNIBGC-INIZCTEOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.48, ALogP 1.75, HBA 6, HBD 2, PSA 113.76, QED 0.68
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1cccc(C)c1
InChIKey: FUECOLSPNDMJOV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 420.49, ALogP 3.82, HBA 6, HBD 3, PSA 130.44, QED 0.32
Compound (SMILES): O=C(Nc1nc2cc(F)ccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIKey: UIXIALLTFXBNFA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.25, ALogP 2.86, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): CCOc1nc(NC(=O)CN2CCOCC2)cc(N)c1C#N
InChIKey: XGCPEICJICGVBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.34, ALogP 0.2, HBA 7, HBD 2, PSA 113.5, QED 0.8
Compound (SMILES): O=NN(CCCl)C(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: UERRLLRAXBKLET-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 405.25, ALogP 4.78, HBA 6, HBD 2, PSA 99.58, QED 0.35
Compound (SMILES): O=NN(CCCl)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: XHZBOSUWEVHTOZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 449.7, ALogP 4.89, HBA 6, HBD 2, PSA 99.58, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(Cl)ccc4Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: ZTLBDXCSPFQWAK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.35, ALogP 3.92, HBA 7, HBD 1, PSA 90.5, QED 0.45
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(CCCCCCN)CC4)c3Cl)c2n1
InChIKey: VUMJJMZJSPFDOG-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 650.67, ALogP 5.15, HBA 7, HBD 2, PSA 117.86, QED 0.25
Compound (SMILES): C[C@@H]1CN(c2ncc(C(O)c3ccccc3)cc2C(F)(F)F)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIKey: RXMCLQUJNXPEIY-NFXOVVRFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 665.56, ALogP 7.88, HBA 5, HBD 2, PSA 68.28, QED 0.15
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1
InChIKey: AIFCFBUSLAEIBR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: NGQUMXOLNIFDTR-ZYFBVDIJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 922.05, ALogP 2.57, HBA 14, HBD 7, PSA 269.99, QED 0.03
Compound (SMILES): Cn1c(=O)c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2n(C)c1=O
InChIKey: BXOBNALLJPAQHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 404.35, ALogP 1.89, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): CCn1c(=O)c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2n(CC)c1=O
InChIKey: GBLDSVSFGPIOEY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 364.41, ALogP 1.84, HBA 7, HBD 1, PSA 90.5, QED 0.58
Compound (SMILES): CCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC)=C(CC)[C@H]2[C@H]1C(=O)OC
InChIKey: HGGFUHAXMPMBDY-ZDEQEGDKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.37, ALogP 1.52, HBA 6, HBD 1, PSA 106.97, QED 0.45
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccncc1
InChIKey: IJYHKEFFGVYHLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.39, ALogP 4.19, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1
InChIKey: DMJQWIMLNPOFCL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.44, ALogP 2.92, HBA 6, HBD 0, PSA 72.39, QED 0.61
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(Cl)cc2C1
InChIKey: LUXKMGMUURSVQM-BBRMVZONSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.85, ALogP 1.78, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): CCCc1nn(C)c2c(O)nc(-c3cc(C(C)=O)ccc3OCC)nc12
InChIKey: YJBDHZKAVGNHET-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of canine retinal cone PDE6
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 354.41, ALogP 3.29, HBA 7, HBD 1, PSA 90.13, QED 0.68
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3nccn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: BHNHFZMTQQIUOC-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 423.49, ALogP 2.07, HBA 5, HBD 1, PSA 83.94, QED 0.68
Compound (SMILES): CCOc1nc(NC(=O)CN2CCC(O)CC2)cc(N)c1C#N
InChIKey: OPLYAGXSXQZTGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 319.37, ALogP 0.33, HBA 7, HBD 3, PSA 124.5, QED 0.71
Compound (SMILES): CCCCNC(=O)C1CCN(CC(=O)Nc2cc(N)c(C#N)c(OCC)n2)CC1
InChIKey: DWLWDAIUYUOIEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 402.5, ALogP 1.5, HBA 7, HBD 3, PSA 133.37, QED 0.53
Compound (SMILES): c1ccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2)cc1
InChIKey: QLOFPPKCJSHBIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki = 5660 nM (pChEMBL 5.25)
Descriptors: MW 319.41, ALogP 2.59, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)nn2)CC1
InChIKey: PDQWDSWLQAHIBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 349.44, ALogP 2.6, HBA 6, HBD 0, PSA 46.42, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: SXUBSOIAZWRURN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 372.35, ALogP 3.17, HBA 5, HBD 1, PSA 71.84, QED 0.75
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4c(Cl)cccc4Cl)CC3)nc2c1
InChIKey: URAVGFKWFKKVSN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.25, ALogP 5.22, HBA 3, HBD 1, PSA 35.16, QED 0.62
Compound (SMILES): NC(=O)c1cnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c(Cl)c1
InChIKey: LLFJFMRGKQNBGZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.81, ALogP 3.06, HBA 5, HBD 2, PSA 91.14, QED 0.67
Compound (SMILES): Cn1nc(C[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: YTAHOLPCQRGOAW-SFHVURJKSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 464.52, ALogP 3.32, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): CCCCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: NQIOUHXNYUMMLV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 506.6, ALogP 4.59, HBA 8, HBD 2, PSA 107.73, QED 0.37
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(C(=O)O)cc2Cl)N1
InChIKey: OOTQGBQMGZXPSV-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by tight-binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 377.83, ALogP 2.05, HBA 5, HBD 2, PSA 102.66, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: YCMKOHGHLOKOCM-CHQNGUEUSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P22141
Assay: Inhibition of trypsin like activity of yeast 20S proteasome
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 661.88, ALogP 5.87, HBA 6, HBD 6, PSA 182.13, QED 0.06
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(CCCCCCN=C(N)N)CC4)c3Cl)c2n1
InChIKey: FNVANISCBXLVHO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 692.71, ALogP 4.46, HBA 7, HBD 3, PSA 156.24, QED 0.13
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)CN5CCNCC5)CC4)c3Cl)c2n1
InChIKey: JERJSCDMQAAUEA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 677.65, ALogP 3.06, HBA 8, HBD 2, PSA 124.18, QED 0.35
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1
InChIKey: NSSOKQCGRWKWIV-DEOSSOPVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 707.72, ALogP 4.22, HBA 8, HBD 2, PSA 138.17, QED 0.27
Compound (SMILES): C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(N(Cc3ccccc3)Cc3ccccc3)cc(C(F)(F)F)cc2[nH]1
InChIKey: AUFLGFDRZBYTIH-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 621.11, ALogP 7.04, HBA 6, HBD 2, PSA 71.52, QED 0.19
Compound (SMILES): CCOP(=O)(F)CCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: DXIPUHOKKWYVAJ-IPAHOBEZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 859.05, ALogP 4.38, HBA 13, HBD 4, PSA 190.24, QED 0.04
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(F)cc2C1
InChIKey: YUJVPLHCLCZNNR-BBRMVZONSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.39, ALogP 1.27, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XAEWTDMGFGHWFK-IMJSIDKUSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT1-expressing HeLa cells
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 204.18, ALogP -1.62, HBA 4, HBD 4, PSA 129.72, QED 0.43
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: RVWHUGYOAUGVAQ-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.47, ALogP 1.76, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): CCOC(=O)Cn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: LYUCMSBGXASQAS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.35, ALogP 2.76, HBA 7, HBD 1, PSA 116.36, QED 0.41
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H]4CC[C@@H](CC(=O)O)N4)cc3)no2)cc1
InChIKey: SJSQQBATFXLXQC-SFTDATJTSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from S1P1 expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.5, ALogP 4.87, HBA 5, HBD 2, PSA 88.25, QED 0.58
Compound (SMILES): CCOc1nc(NC(=O)CN2CCC(C(=O)NC(C)C)CC2)cc(N)c1C#N
InChIKey: AEHOYSAJZSVRLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.47, ALogP 1.11, HBA 7, HBD 3, PSA 133.37, QED 0.64
Compound (SMILES): CCCCC(=O)Nc1nc(OCC)c(C#N)c(N)c1Cl
InChIKey: ZRABHHLKMNBQLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.76, ALogP 2.72, HBA 5, HBD 2, PSA 101.03, QED 0.84
Compound (SMILES): CCCCC(=O)N(C)c1cc(N)c(C#N)c(OCC)n1
InChIKey: OBWCGQRUYUKDJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 2.09, HBA 5, HBD 1, PSA 92.24, QED 0.86
Compound (SMILES): CCOc1nc(NC(=O)Cc2ccc(OC)cc2)cc(N)c1C#N
InChIKey: ABBHPRNOFIXTQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 326.36, ALogP 2.12, HBA 6, HBD 2, PSA 110.26, QED 0.84
Compound (SMILES): C=Cc1cnc(N2CCN(c3nc4c(-c5cc(F)c(F)c(F)c5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(Cl)c1
InChIKey: VEHTYICSCHKEAY-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 551.92, ALogP 7.07, HBA 4, HBD 1, PSA 48.05, QED 0.22
Compound (SMILES): COc1ccccc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: JCVTVVMLZPHZQF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.41, ALogP 2.99, HBA 4, HBD 2, PSA 81.42, QED 0.9