lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(F)cc4)c3)[nH]c2n(CCC)c1=O
InChIKey: XTKLYAIJKXTSJD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 460.46, ALogP 3.64, HBA 7, HBD 1, PSA 90.5, QED 0.46
Compound (SMILES): CCCCCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: KZARFRTZPVVAIU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.39, ALogP 4.39, HBA 5, HBD 1, PSA 90.06, QED 0.39
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from S1P2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.48, HBA 5, HBD 2, PSA 88.25, QED 0.64
Compound (SMILES): CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CCNCC3)c(CC)c2n1
InChIKey: QATFVPYCJZQNKE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 438.53, ALogP 3.46, HBA 9, HBD 2, PSA 115.05, QED 0.41
Compound (SMILES): CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CCN(C)CC3)c(CC)c2n1
InChIKey: VSENBPHLXIVGAC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 452.56, ALogP 3.8, HBA 9, HBD 1, PSA 106.26, QED 0.41
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 = 60255.96 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
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.38, ALogP 1.37, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): Clc1ccccc1-c1nnnn1Cc1cccnc1
InChIKey: OTQQUTWMWZQWBO-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.71, ALogP 2.44, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): Clc1cccc(-c2nnnn2Cc2cccnc2)c1
InChIKey: AJXOJFQLPOHFGS-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.71, ALogP 2.44, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): Clc1ccc(Cl)c(-c2nnnn2Cc2cccnc2)c1
InChIKey: QITYWNHIAKFQQA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.16, ALogP 3.09, HBA 5, HBD 0, PSA 56.49, QED 0.75
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: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
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), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 242.12, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNC(=O)Nc2ccccc2)N1
InChIKey: PORKEEGCMBVWKU-PMPSAXMXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.42, ALogP 1.44, HBA 4, HBD 3, PSA 97.26, QED 0.77
Compound (SMILES): CC(C)C(CC(=O)OCC1(CO)C/C(=C\Cc2ccccc2)C(=O)O1)C(C)C
InChIKey: YDRLADMJTJXWOP-YBFXNURJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.5, ALogP 3.7, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CC(C)C(CC(=O)OCC1(CO)C/C(=C\CCc2ccccc2)C(=O)O1)C(C)C
InChIKey: IFMWIZOXMVQJKH-UDWIEESQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.53, ALogP 4.09, HBA 5, HBD 1, PSA 72.83, QED 0.47
Compound (SMILES): Fc1ccc(-c2nnnn2Cc2cccnc2)c(Cl)c1Cl
InChIKey: PDNKNHYHFRICPY-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 324.15, ALogP 3.23, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(Cl)cc4)c3)[nH]c2n(CCC)c1=O
InChIKey: YOLKEFKOWBQNMM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
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), 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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.18, ALogP 3.4, HBA 5, HBD 0, PSA 56.49, QED 0.74
Compound (SMILES): Clc1cccc(-c2nnnn2CCc2cccnc2)c1Cl
InChIKey: IXRUPNAFTJFJHD-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.18, ALogP 3.28, 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), 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 = 50.12 nM (pChEMBL 7.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from S1P2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from S1P2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes
Measurement: Ki = 5937 nM (pChEMBL 5.230000019073486)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 receptor of porcine striatal membrane
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 569.94, ALogP 6.48, HBA 5, HBD 2, PSA 68.28, QED 0.22
Compound (SMILES): COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc(OC)c1OC
InChIKey: DPQZPYCPBHMRRA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 3, HBA 6, HBD 2, PSA 99.88, QED 0.79
Compound (SMILES): Clc1ccc(-c2nnnn2Cc2cccnc2)cc1Cl
InChIKey: OAQDZBNUZRZRDZ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.16, ALogP 3.09, HBA 5, HBD 0, PSA 56.49, QED 0.75
Compound (SMILES): Cc1ccccc1Cn1nnnc1-c1cccc(C)c1C
InChIKey: JPRKTHZMPAAXKC-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 278.36, ALogP 3.31, HBA 4, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): CCCCCC/C=C1\CC(CO)(COC(=O)CCCc2ccccc2)OC1=O
InChIKey: KBLCHVJEKRYHIB-XSFVSMFZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.5, ALogP 4.13, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): COc1ccc(CCNC(=O)C23CCC(C)(C(=O)C2=O)C3(C)C)cc1OC
InChIKey: WKJZKNFGZORWFP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human recombinant 17betaHSD1 expressed in HEK293 cells
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.45, ALogP 2.33, HBA 5, HBD 1, PSA 81.7, QED 0.61
Compound (SMILES): COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)cc1
InChIKey: KSXRUYFDGXPBBO-IKGGRYGDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 399.45, ALogP 1.23, HBA 6, HBD 3, PSA 123.56, QED 0.64
Compound (SMILES): COc1ccccc1/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIKey: VUJPLDYWIITOTL-VCHYOVAHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.5, ALogP 3.62, HBA 6, HBD 1, PSA 82.06, QED 0.5
Compound (SMILES): COc1cccc(/C=C2\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC2=O)c1
InChIKey: KVUARDUOUUZNQW-GIJQJNRQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.5, ALogP 3.62, HBA 6, HBD 1, PSA 82.06, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4F)c3)[nH]c2n(CCC)c1=O
InChIKey: IFKRZKUTYVNSLN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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 Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
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 Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
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 alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 771.18, ALogP 12.92, HBA 7, HBD 0, PSA 95.97, QED 0.02
Compound (SMILES): Cc1noc(C)c1Cn1nnnc1-c1cccc(Cl)c1Cl
InChIKey: NSFNYZATRUHKHQ-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.17, ALogP 3.3, HBA 6, HBD 0, PSA 69.63, QED 0.74
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-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.42, ALogP 0.09, HBA 7, HBD 3, PSA 133.99, QED 0.57
Compound (SMILES): O=C(Nc1nc2cc[nH]cc-2n1)c1cccc([N+](=O)[O-])c1
InChIKey: RWYSONVGTWVSHQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 283.25, ALogP 2.07, HBA 5, HBD 2, PSA 113.81, QED 0.56
Compound (SMILES): O=C(Nc1nc2cc(Cl)ccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIKey: QMZRVRAYAKGUES-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 316.7, ALogP 3.38, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): CCOc1nc(NC(=O)OC)cc(N)c1C#N
InChIKey: YXSAXIXYUBQUIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 1061 nM (pChEMBL 5.96999979019165)
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 503.42, ALogP 6.04, HBA 5, HBD 1, PSA 60.17, QED 0.44
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCN)c3Cl)c2n1
InChIKey: OFTYUWNPPSXCOW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 539.49, ALogP 3.95, HBA 6, HBD 3, PSA 123.41, QED 0.34
Compound (SMILES): COc1nc(NCCCN2CCOCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIKey: IGTBNUVMBDYPQG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human D4.4 receptor
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 receptor of porcine striatal membrane
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 422.49, ALogP 2.63, HBA 8, HBD 1, PSA 99.73, QED 0.47
Compound (SMILES): CCCCCC/C=C1/CC(CO)(COC(=O)CCCc2ccccc2)OC1=O
InChIKey: KBLCHVJEKRYHIB-ZHZULCJRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 388.5, ALogP 4.13, HBA 5, HBD 1, PSA 72.83, QED 0.33
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: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 354.41, ALogP 4.5, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)N1
InChIKey: KUGXWKCICXCODL-YCPHGPKFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 362.45, ALogP 0.6, HBA 5, HBD 2, PSA 102.3, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(F)c(C(F)(F)F)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: FQUPUVUGLWOMHL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 478.45, ALogP 3.78, HBA 7, HBD 1, PSA 90.5, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(Cl)c(C(F)(F)F)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: ARZXBCKSLAUGNL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.91, ALogP 4.29, HBA 7, HBD 1, PSA 90.5, QED 0.41
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 alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
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-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 1.01 nM (pChEMBL 9)
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 IRAK4
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.25, ALogP 2.86, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): Cc1ccc2[nH]c(NC(=O)c3cccc([N+](=O)[O-])c3)nc2c1
InChIKey: CKMMBAAXWKCPHN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 296.29, ALogP 3.03, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCC1CCC1)c1cccc([N+](=O)[O-])c1
InChIKey: ZOFPFUDJPUSSGX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.41, ALogP 4.39, HBA 5, HBD 1, PSA 90.06, QED 0.52
Compound (SMILES): CCOc1nc(NC(=O)CN2CCOCC2)cc(N)c1C#N
InChIKey: XGCPEICJICGVBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 449.7, ALogP 4.89, HBA 6, HBD 2, PSA 99.58, QED 0.32
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCN)c3Cl)c2n1
InChIKey: ROSOSFPKUNKXOQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 553.51, ALogP 4.26, HBA 6, HBD 3, PSA 123.41, QED 0.32
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCCN)c3Cl)c2n1
InChIKey: AYUDNBLXRIFKSX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.51, ALogP 4.34, HBA 6, HBD 3, PSA 123.41, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(OC)c(C(F)(F)F)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: ZGDLBSUUWLUFGB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 490.49, ALogP 3.65, HBA 8, HBD 1, PSA 99.73, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(Cl)ccc4Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: ZTLBDXCSPFQWAK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 461.35, ALogP 3.92, HBA 7, HBD 1, PSA 90.5, QED 0.45
Compound (SMILES): CCCCCCCCCC(=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: DXIKVULDXRTAQA-JGEKZMRYSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 913.08, ALogP 1.59, 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(CCCCCCN)CC4)c3Cl)c2n1
InChIKey: VUMJJMZJSPFDOG-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
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: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
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: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of beta tryptase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 1 nM (pChEMBL 9)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.41, ALogP 1.84, HBA 7, HBD 1, PSA 90.5, QED 0.58
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: ZLQLOEPUQAGXOO-HXCFOMIQSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 544.82, ALogP 9.1, HBA 3, HBD 0, PSA 43.37, QED 0.28
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 alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
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: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.39, ALogP 4.19, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-YZRLXODZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1
InChIKey: DMJQWIMLNPOFCL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 357.44, ALogP 2.92, HBA 6, HBD 0, PSA 72.39, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: LJVTYOCVRPAOHR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 528.46, ALogP 4.66, HBA 7, HBD 1, PSA 90.5, QED 0.35
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(Cl)cc2C1
InChIKey: LUXKMGMUURSVQM-BBRMVZONSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.49, ALogP 2.07, HBA 5, HBD 1, PSA 83.94, QED 0.68
Compound (SMILES): COCCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: QLTAGRPUASYOEZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.34, ALogP 2.84, HBA 6, HBD 1, PSA 99.29, QED 0.55
Compound (SMILES): CCOCCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: YSBXCILQUDPHIN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.37, ALogP 3.23, HBA 6, HBD 1, PSA 99.29, QED 0.4
Compound (SMILES): CCOc1nc(NC(=O)CN2CCC(O)CC2)cc(N)c1C#N
InChIKey: OPLYAGXSXQZTGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.5, ALogP 1.5, HBA 7, HBD 3, PSA 133.37, QED 0.53
Compound (SMILES): CCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CN(C)C3)c(CC)c2n1
InChIKey: CXFRDANOUSHETD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 410.48, ALogP 2.63, HBA 9, HBD 1, PSA 106.26, QED 0.59
Compound (SMILES): CCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CN(CC)C3)c(CC)c2n1
InChIKey: JDTVEBUEPUNWCP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.51, ALogP 3.02, HBA 9, HBD 1, PSA 106.26, QED 0.55
Compound (SMILES): c1ccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2)cc1
InChIKey: QLOFPPKCJSHBIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
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(long) receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.44, ALogP 2.6, HBA 6, HBD 0, PSA 46.42, QED 0.71
Compound (SMILES): C[C@H]1CCC[C@H](O)[C@@]1(O)/C=C/C=C\C(=O)O
InChIKey: WPZCTIBOIWNTSQ-GQOJSEDHSA-N
Target: Abscisic acid 8'-hydroxylase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FH76
Assay: Inhibition of Arabidopsis recombinant CYP707A3
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 226.27, ALogP 1.1, HBA 3, HBD 3, PSA 77.76, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BMPPMAOOKQJYIP-WMZOPIPTSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 1.56, HBA 4, HBD 5, PSA 128.44, QED 0.43
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 415.25, ALogP 5.22, HBA 3, HBD 1, PSA 35.16, QED 0.62