lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCC)NC1=O
InChIKey: WGLOHHGRWPHJBM-MAVCTHMOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 844.03, ALogP 0.58, HBA 8, HBD 10, PSA 297.88, QED 0.06
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GVZTZLFKKLVBJF-JDABYTJISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 880.06, ALogP 1.19, HBA 8, HBD 10, PSA 297.88, QED 0.05
Compound (SMILES): Nc1c(C(=O)c2cccc(OCCN3CCCCC3)c2)cnn1-c1ccc(F)cc1
InChIKey: DKDBPXXMGPNROW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 408.48, ALogP 3.69, HBA 6, HBD 1, PSA 73.38, QED 0.6
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cc4ccccc4[nH]3)cc1n2C1CC1
InChIKey: OPJNSXZCMYVJIF-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 391.43, ALogP 4.53, HBA 4, HBD 2, PSA 70.65, QED 0.46
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc4ncccc4c3)cc1n2C1CC1
InChIKey: QWZPNYZFBDOWMD-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 403.44, ALogP 4.59, HBA 5, HBD 1, PSA 67.75, QED 0.47
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc3[nH]c(C(=O)O)cc3c2Br)ccc1O
InChIKey: PKPVFOLUOGCXPY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of human TR-alpha-1 by radioligand binding assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 469.13, ALogP 6.01, HBA 3, HBD 3, PSA 82.55, QED 0.44
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc4cncnc4c3)cc1n2C1CC1
InChIKey: YUGZZHMCYUGIFF-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 404.43, ALogP 3.99, HBA 6, HBD 1, PSA 80.64, QED 0.48
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Cc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AYIOONPUFNVWIY-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.32, ALogP 1.07, HBA 9, HBD 4, PSA 151.49, QED 0.4
Compound (SMILES): N[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: XQOCAAJLFFVLEP-ZXVJYWQYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 464.6, ALogP 5.74, HBA 3, HBD 1, PSA 38.49, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: OIMACDRJUANHTJ-XPWFQUROSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Activity against rat P2Y1-GFP transfected in HEK293 cells by intracellular calcium increase
Measurement: EC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 916.37, ALogP -2.33, HBA 27, HBD 11, PSA 480.5, QED 0.05
Compound (SMILES): OCCN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)CC1
InChIKey: SPOMVEGBVZIORU-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 427.46, ALogP 2.75, HBA 8, HBD 3, PSA 89.44, QED 0.53
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc4cnccc4c3)cc1n2C1CC1
InChIKey: TUOOJOYIRPNXDT-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 403.44, ALogP 4.59, HBA 5, HBD 1, PSA 67.75, QED 0.47
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc4cnccc34)cc1n2C1CC1
InChIKey: VBDBVGOJRRMHMG-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 403.44, ALogP 4.59, HBA 5, HBD 1, PSA 67.75, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: SXDWVMDSKSVHQA-WKBIZPDKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 949.1, ALogP -2.53, HBA 13, HBD 12, PSA 396.49, QED 0.06
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)N[C@H](C)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YYTIZLABOXFLTR-LMNWYZMXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 455.48, ALogP 0.46, HBA 9, HBD 5, PSA 163.52, QED 0.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(O)c2)NC1=O
InChIKey: PASUFBYNMGEBTF-JNNTYAIASA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 950.08, ALogP -2.41, HBA 13, HBD 12, PSA 390.7, QED 0.08
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc4cccnc34)cc1n2C1CC1
InChIKey: HPOCJZFBUYZHBB-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 403.44, ALogP 4.59, HBA 5, HBD 1, PSA 67.75, QED 0.47
Compound (SMILES): O=C(O)c1cn(CCO)c2ccc(Cc3cccc(Cl)c3F)cc2c1=O
InChIKey: YZIAZOQBKIGPGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 375.78, ALogP 3.08, HBA 4, HBD 2, PSA 79.53, QED 0.72
Compound (SMILES): COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2CCO
InChIKey: QYFLJDZFSUYSQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 405.81, ALogP 3.08, HBA 5, HBD 2, PSA 88.76, QED 0.66
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc3[nH]c(C(=O)O)cc3c2Cl)ccc1O
InChIKey: FWMUQGROYMTIHF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of human TR-alpha-1 by radioligand binding assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 380.23, ALogP 5.79, HBA 3, HBD 3, PSA 82.55, QED 0.53
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc3c(c2Br)CC(C(=O)O)C3)ccc1O
InChIKey: MOWQUCJYYNNJGX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of human TR-alpha-1 by radioligand binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 470.16, ALogP 5.63, HBA 3, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)N[C@@H](C)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YYTIZLABOXFLTR-OIODXMIOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 455.48, ALogP 0.46, HBA 9, HBD 5, PSA 163.52, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cc(C)on4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZPRMYLPKMLLUDW-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 432.4, ALogP -0.48, HBA 11, HBD 5, PSA 189.55, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FBMOMQNCWCOOAE-PBQROFAYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 488.5, ALogP 1.5, HBA 9, HBD 4, PSA 151.49, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4nncs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LCTRURFFMNATKR-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 435.43, ALogP -0.92, HBA 12, HBD 5, PSA 189.3, QED 0.33
Compound (SMILES): CC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIKey: GKPAWDQEYZGYEO-LJQANCHMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 417.86, ALogP 4.27, HBA 4, HBD 2, PSA 79.53, QED 0.63
Compound (SMILES): CC(C)CC(C/C=C1/CCC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: SEXDAQXIGRTJGA-OCKHKDLRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.57, ALogP 4.67, HBA 5, HBD 1, PSA 72.83, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C(=O)CN(S(=O)(=O)c2ccccn2)CC[C@@H]1C
InChIKey: LMZYZVWKTJFLSL-KHOMTPLRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CCCOc1ccc(NC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: ALQXBWHXWIDDKS-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 485.5, ALogP 1.01, HBA 10, HBD 5, PSA 172.75, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TYQFTUKEFXSCKI-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.48, ALogP -0.05, HBA 9, HBD 5, PSA 163.52, QED 0.33
Compound (SMILES): CC(C)CC(C/C=C1\CCC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: SEXDAQXIGRTJGA-DJKKODMXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 396.57, ALogP 4.67, HBA 5, HBD 1, PSA 72.83, QED 0.45
Compound (SMILES): CCCCCC(=O)OCC1(CO)CC/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
InChIKey: SOHYAFLNBBMJIR-SRZZPIQSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 410.6, ALogP 5.2, HBA 5, HBD 1, PSA 72.83, QED 0.26
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]3O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
InChIKey: GYFNOPHNYMXZTE-NQQHDEILSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonistic potency at rat IP3 type 1 receptor expressed in chicken DT40 cells
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 646.28, ALogP -4.68, HBA 15, HBD 10, PSA 343.52, QED 0.1
Compound (SMILES): O=P(O)(O)OC[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: OTRMZOXLRJYKRS-VOQCIKJUSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonistic potency at rat IP3 type 1 receptor expressed in chicken DT40 cells
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 434.12, ALogP -2.83, HBA 9, HBD 8, PSA 249.97, QED 0.18
Compound (SMILES): O=C(O)C(=O)O.O[C@H](CCc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: XBIRPUDVQBQYMW-XXIQNXCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 479.61, ALogP 6.17, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](CCc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: XBIRPUDVQBQYMW-JMAPEOGHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.61, ALogP 6.17, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): CC(C)=CCC1(CC=C(C)C)CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: NHPPQDVFIWYUPY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.5, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): CCCCCCCC(=O)OCC1(CO)CC/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
InChIKey: ZRYLKIYLIIRRIN-YDZHTSKRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.65, ALogP 5.98, HBA 5, HBD 1, PSA 72.83, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QRRCPELOVIBHAK-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 584.58, ALogP -0.18, HBA 13, HBD 6, PSA 235.47, QED 0.16
Compound (SMILES): [O-][n+]1cccc(C[C@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
InChIKey: YDLQPURWTSDWCC-OAHLLOKOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 570.46, ALogP 5.61, HBA 6, HBD 1, PSA 78.52, QED 0.21
Compound (SMILES): CC(C)CCC1(CCC(C)C)CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: CJHAWHHDXWQNTJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 370.53, ALogP 4.11, HBA 5, HBD 1, PSA 72.83, QED 0.62
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: KDTOFBBEOQAFNT-JPJJPTBZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 2.11, HBA 4, HBD 1, PSA 68.33, QED 0.93
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCSC1.O=C(O)C(F)(F)F
InChIKey: NPGOHWLZQOXOMP-ZYJMRSDMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.48, ALogP 2.02, HBA 5, HBD 1, PSA 68.33, QED 0.91
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JGAIIUUEMGZEMM-QKUYTOGTSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 918.08, ALogP -1.13, HBA 12, HBD 11, PSA 347.41, QED 0.13
Compound (SMILES): Oc1ccc(O)c2ccccc12
InChIKey: PCILLCXFKWDRMK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 160.17, ALogP 2.25, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: YNWUNFGKJHUKJS-RLESCGPSSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 934.08, ALogP -2.11, HBA 12, HBD 11, PSA 370.47, QED 0.11
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: JQFZLKBNGBDGFU-VHSVPJKWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 951.03, ALogP -4.39, HBA 14, HBD 13, PSA 433.79, QED 0.04
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC(F)C1.O=C(O)C(F)(F)F
InChIKey: YFJAYVOBHGFBTE-FQKOOVENSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.4, ALogP 1.66, HBA 4, HBD 1, PSA 68.33, QED 0.92
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: VLWDBHGGUNWPLN-XTRHMRTJSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 879.95, ALogP -3.9, HBA 13, HBD 12, PSA 404.69, QED 0.04
Compound (SMILES): COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C/C(=N/O)C(=O)NCCc3c[nH]c(N)n3)cc1Br)=NO2
InChIKey: FFJLRVBPVWKFTA-BAPZPQAKSA-N
Target: Cytoplasmic dynein 1 heavy chain 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P38650
Assay: Inhibition of MT-stimulated ATPase activity of rat cytoplasmic dynein heavy chain motor domain
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 883.19, ALogP 3.55, HBA 11, HBD 6, PSA 205.77, QED 0.08
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)Nc3ccccc3N)c(O)nc12
InChIKey: GOXSJDZTCJSUKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [35S]GTP-gamma-S binding to human CB2 receptor expressed in CHO cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 395.46, ALogP 4.35, HBA 6, HBD 3, PSA 106.7, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCOc1c(Br)cc(C/C(=N/O)C(=O)NCCc2c[nH]c(N)n2)cc1Br
InChIKey: GKUJVGYRWHGSBN-NOACJBATSA-N
Target: Cytoplasmic dynein 1 heavy chain 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P38650
Assay: Inhibition of MT-stimulated ATPase activity of rat cytoplasmic dynein heavy chain motor domain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 728.57, ALogP 6.83, HBA 7, HBD 5, PSA 154.72, QED 0.04
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: SUGVYNSRNKFXQM-XRHWURSXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 476.06, ALogP 6.81, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): O=C(O)c1nc(-c2cnccn2)nc(O)c1O
InChIKey: UUPPOBBBMAWWMW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 234.17, ALogP 0.04, HBA 7, HBD 3, PSA 129.32, QED 0.66
Compound (SMILES): CC(C)[C@]1(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: VYIBTYZRYKIMKX-KTJGCZTMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 642.64, ALogP -1.59, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@@]1(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: VYIBTYZRYKIMKX-ORVYPBFBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 285.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 642.64, ALogP -1.59, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@]1(Cc1ccccc1)C(F)(F)F
InChIKey: IKBMFRHCMUKOBA-KAFAUTGVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 704.71, ALogP -0.66, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JDKLPDJLXHXHNV-MFVUMRCOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1024.2
Compound (SMILES): CN(C)CC#Cc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIKey: VGELWLMQVSZFKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 362.41, ALogP 2.74, HBA 5, HBD 1, PSA 64.15, QED 0.57
Compound (SMILES): CN1CCN(CCc2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1
InChIKey: NQXXPKVWKHCLEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 407.49, ALogP 2.61, HBA 6, HBD 1, PSA 67.39, QED 0.64
Compound (SMILES): CC(=O)NCCCN1CCn2cc(C(=O)OC(C)C(C)(C)C)c(C)c2C1=O
InChIKey: VLNWRTWZCHZUPM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.49, ALogP 2.37, HBA 5, HBD 1, PSA 80.64, QED 0.61
Compound (SMILES): OCCN1CCN(c2nc(Nc3ccc(F)c(F)c3)nc(Nc3ccc(F)c(F)c3)n2)CC1
InChIKey: ZYWXNFFXBKUSNU-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 463.44, ALogP 3.03, HBA 8, HBD 3, PSA 89.44, QED 0.46
Compound (SMILES): Nc1c(C(=O)c2cccc(-c3cccnc3)c2)cnn1-c1ccc(F)cc1F
InChIKey: DGTYVNDZYOVKCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 376.37, ALogP 4.03, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): Nc1c(C(=O)c2cccc(-c3ccc[n+]([O-])c3)c2)cnn1-c1ccc(F)cc1F
InChIKey: DQRDCTDOZGNBTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 392.37, ALogP 3.26, HBA 5, HBD 1, PSA 87.85, QED 0.33
Compound (SMILES): CCNC(=O)NCCCN1CCn2cc(C(=O)OC(C)C(C)(C)C)c(C)c2C1=O
InChIKey: YBCQLZSZBXSRIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.53, ALogP 2.55, HBA 5, HBD 2, PSA 92.67, QED 0.54
Compound (SMILES): Cc1c(C(=O)OC(C)C(C)(C)C)cn2c1C(=O)N(CCCNC(=O)c1ccncc1)CC2
InChIKey: QSXPWEPXOLMPJS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.54, ALogP 3.06, HBA 6, HBD 1, PSA 93.53, QED 0.53
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccccc3)c(O)nc12
InChIKey: MQVLPPCWRNOADO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [35S]GTP-gamma-S binding to human CB2 receptor expressed in CHO cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.47, ALogP 4.45, HBA 5, HBD 2, PSA 80.68, QED 0.52
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3)c(=O)[nH]c12
InChIKey: NVXBFYPKOXNBBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [35S]GTP-gamma-S binding to human CB2 receptor expressed in CHO cells
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 408.5, ALogP 4.08, HBA 4, HBD 2, PSA 80.42, QED 0.5
Compound (SMILES): Fc1ccc(Nc2nc(Nc3ccc(F)c(F)c3)nc(N3CCN(CCOc4ccccc4)CC3)n2)cc1F
InChIKey: JHEASVVDMGDTRX-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 539.54, ALogP 5.12, HBA 8, HBD 2, PSA 78.44, QED 0.28
Compound (SMILES): O=C(O)c1nc(-c2cc3ccccc3s2)nc(O)c1O
InChIKey: BGCFNPHQWGPTSW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 288.28, ALogP 2.47, HBA 6, HBD 3, PSA 103.54, QED 0.67
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1cccc2c1C(=O)C(=O)NC2=O
InChIKey: QRBRHZYDIUPCES-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.28, ALogP 1.46, HBA 4, HBD 2, PSA 92.34, QED 0.66
Compound (SMILES): O=C(CCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: ABLPSEBOBPAQGC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 266.64, ALogP 0.32, HBA 4, HBD 2, PSA 92.34, QED 0.46
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: RZIOHTDLDUFVCW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 290.23, ALogP -0.06, HBA 5, HBD 3, PSA 129.64, QED 0.53
Compound (SMILES): Fc1ccc(Nc2nc(Nc3ccc(F)c(F)c3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1F
InChIKey: HSOYFRJESMELNJ-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 509.51, ALogP 5.24, HBA 7, HBD 2, PSA 69.21, QED 0.33
Compound (SMILES): CC(C)CC(C/C=C1/C[C@@](CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: XKEOGEXDEKIDNA-JVGWPHRLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CSc1nc(NC2CCCCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: NVAPKTKFDUBCTL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.97, ALogP 5.27, HBA 6, HBD 1, PSA 55.63, QED 0.35
Compound (SMILES): CCCCCC(=O)OCC1(CO)C/C(=C/CC(CC(C)C)CC(C)C)C(=O)O1
InChIKey: OZIFHSVKNRRXGM-JAIQZWGSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 396.57, ALogP 4.81, HBA 5, HBD 1, PSA 72.83, QED 0.27
Compound (SMILES): CCCCCC(=O)OCC1(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
InChIKey: OZIFHSVKNRRXGM-RGVLZGJSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 396.57, ALogP 4.81, HBA 5, HBD 1, PSA 72.83, QED 0.27
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cnccn3)cc1n2C1CC1
InChIKey: VGXSEFMYPYGXAQ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 354.37, ALogP 2.84, HBA 6, HBD 1, PSA 80.64, QED 0.6
Compound (SMILES): Cc1ccnc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1
InChIKey: QNTKEMOFVQAJMA-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.41, ALogP 3.75, HBA 5, HBD 1, PSA 67.75, QED 0.59
Compound (SMILES): CCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1
InChIKey: BEQPZGFDJJLPFT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 423.43, ALogP 2.29, HBA 6, HBD 3, PSA 130.67, QED 0.44
Compound (SMILES): CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(CC(C)C)CC(C)C)C(=O)O1
InChIKey: UJBGCVAQDSYQPK-XKZIYDEJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.62, ALogP 5.59, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: ZPCRNMJTKFIDSH-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 583.34, ALogP 0.84, HBA 10, HBD 5, PSA 172.75, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)N=C1C
InChIKey: XFQMYSAHDUHJKA-GZTJUZNOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.43, ALogP 2.73, HBA 7, HBD 3, PSA 130.23, QED 0.48
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIKey: UYXFMZOYTZMHFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.37, ALogP 2.43, HBA 4, HBD 3, PSA 112.57, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)nc1
InChIKey: YCKPHBNFZOGCBJ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.41, ALogP 3.75, HBA 5, HBD 1, PSA 67.75, QED 0.59
Compound (SMILES): Cc1ncccc1-c1cc2c(cc1F)c(=O)c1c(=O)[nH]sc1n2C1CC1
InChIKey: XOQKPULBJQSJFY-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 367.41, ALogP 3.75, HBA 5, HBD 1, PSA 67.75, QED 0.59
Compound (SMILES): Cc1c(C(=O)OC(C)C(C)(C)C)cn2c1C(=O)N(CCF)CC2
InChIKey: QQMCDDWJVZYAPB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 324.4, ALogP 2.81, HBA 4, HBD 0, PSA 51.54, QED 0.8
Compound (SMILES): CCCCC#Cc1nc(NC(=O)Nc2cccc(Cl)c2)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: XDTNYBDDMRQHFY-CMCWBKRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 542, ALogP 2.42, HBA 9, HBD 5, PSA 163.52, QED 0.22
Compound (SMILES): COC(=O)c1c(NC(=O)CC2Nc3ccccc3NC2=O)sc2c1CCCC2
InChIKey: KSOZEWMJYMLMFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.47, ALogP 3.17, HBA 6, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)sc2c1CCCC2
InChIKey: CETRVVOWXTWANO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.55, ALogP 5.26, HBA 6, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cn1
InChIKey: AWCHLKLUJFQCJC-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 367.41, ALogP 3.75, HBA 5, HBD 1, PSA 67.75, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c(OC)n1
InChIKey: QSZTVRPKJCEKPM-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.43, ALogP 3.46, HBA 7, HBD 1, PSA 86.21, QED 0.55
Compound (SMILES): COC(c1ccc(C)cc1N)c1ccccc1CN(C)C
InChIKey: BSUHUYQWXIGAFH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against SERT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 284.4, ALogP 3.37, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2CN(C)C)c(N)c1
InChIKey: BJJMXMMHXNEXRL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against SERT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 268.36, ALogP 2.87, HBA 3, HBD 1, PSA 46.33, QED 0.68
Compound (SMILES): Cc1ccc(N)c(-c2ccccc2CN(C)C)c1
InChIKey: LBFUCVLJJXYYQF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against SERT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 240.35, ALogP 3.31, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PBLVWNJUSBYJFE-IMIIHFCZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 561.99, ALogP 2.28, HBA 9, HBD 5, PSA 163.52, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccccc2F)cc1
InChIKey: JIAQOFKSCXGVHA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.44, ALogP 3.27, HBA 4, HBD 1, PSA 60.85, QED 0.78
Compound (SMILES): O=P(O)(O)OCCC[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: IWTHYJFNJFRJKQ-KVEIKIFDSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonistic potency at rat IP3 type 1 receptor expressed in chicken DT40 cells
Measurement: EC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.17, ALogP -2.05, HBA 9, HBD 8, PSA 249.97, QED 0.13
Compound (SMILES): Nc1c(C(=O)c2ccccc2)cnn1-c1ccccc1
InChIKey: YMGWYPXWGVJIAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 263.3, ALogP 2.69, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): N#Cc1c(C(=O)c2ccccc2)cnn1-c1ccccc1
InChIKey: WGZYVHFXLPDNDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.3, ALogP 2.97, HBA 4, HBD 0, PSA 58.68, QED 0.69
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: HUAMIBCEKZFYST-BCLKUREPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 845.96, ALogP -1.14, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): N#Cc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIKey: MFQSMNKWWIQGSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 306.3, ALogP 2.7, HBA 5, HBD 1, PSA 84.7, QED 0.75
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC1=O
InChIKey: BADSZEZHLCLEBB-ZUIKHJCVSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 979.08, ALogP -2.2, HBA 14, HBD 11, PSA 413.61, QED 0.06
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S+]([O-])C[C@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: SXDWVMDSKSVHQA-VHIKPJTDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 949.1, ALogP -2.53, HBA 13, HBD 12, PSA 396.49, QED 0.06
Compound (SMILES): CCCCNc1nc(N)c2nc(O)n(Cc3ccc(C)nc3)c2n1
InChIKey: UEIOLEMXCBOQAX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 327.39, ALogP 2.08, HBA 8, HBD 3, PSA 114.77, QED 0.59
Compound (SMILES): O=C(NCCCO)c1ccc(CSc2nc(O)c3c4c(sc3n2)CCC4)cc1
InChIKey: JJKIJBUJTUDHFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.54, ALogP 3.29, HBA 7, HBD 3, PSA 95.34, QED 0.31
Compound (SMILES): N#Cc1ccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)cc1
InChIKey: WIONSZYEDDEDKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 306.3, ALogP 2.7, HBA 5, HBD 1, PSA 84.7, QED 0.75
Compound (SMILES): Nc1c(C(=O)c2cccc(-c3cccnc3)c2)cnn1-c1ccc(F)cc1
InChIKey: MDPZNDLAGKIDFD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 358.38, ALogP 3.89, HBA 5, HBD 1, PSA 73.8, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc2c1C(=O)C(=O)NC2=O
InChIKey: CAHWTZXTEVZQAL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 308.29, ALogP 1.32, HBA 4, HBD 2, PSA 92.34, QED 0.66
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: JMNSLJOYNJARAF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 246.22, ALogP 0.49, HBA 4, HBD 2, PSA 92.34, QED 0.59
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIKey: IYNMVGGOTRCWGJ-KSEFKAEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1134.25
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(C(=O)O)c2)NC1=O
InChIKey: ZBNAOOPKCVUAHO-UHVQNBIWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 978.09, ALogP -2.41, HBA 13, HBD 12, PSA 407.77, QED 0.1
Compound (SMILES): CC(C)CN1CCN(c2nc(Nc3ccc(F)c(F)c3)nc(Nc3ccc(F)c(F)c3)n2)CC1
InChIKey: XODDPWIIYBOAAJ-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.49, ALogP 4.69, HBA 7, HBD 2, PSA 69.21, QED 0.48
Compound (SMILES): Clc1cccc(Nc2nc(Nc3cccc(Cl)c3)nc(Nc3cccc(Cl)c3)n2)c1
InChIKey: SFGFXRVWXGNXMZ-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 457.75, ALogP 7.06, HBA 6, HBD 3, PSA 74.76, QED 0.29
Compound (SMILES): Nc1c(C(=O)c2ccc(-c3cccnc3)cc2)cnn1-c1ccc(F)cc1
InChIKey: KSUBRNWNBRUYKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 358.38, ALogP 3.89, HBA 5, HBD 1, PSA 73.8, QED 0.56
Compound (SMILES): Nc1c(C(=O)c2cccc(-c3ccncc3)c2)cnn1-c1ccc(F)cc1
InChIKey: FZARWELZTDACPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.38, ALogP 3.89, HBA 5, HBD 1, PSA 73.8, QED 0.56
Compound (SMILES): O=C1NC(=O)c2ccc(NC(=O)C3CCCCC3)cc2C1=O
InChIKey: HVJQJTQSHUUNRA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 300.31, ALogP 1.66, HBA 4, HBD 2, PSA 92.34, QED 0.64