lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(CNCc1ccccc1OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: REPLYXLKVPFGQG-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.43, ALogP 6.13, HBA 3, HBD 2, PSA 41.49, QED 0.39
Compound (SMILES): CCCC(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIKey: WRDDMOMACIOBIN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 321.38, ALogP 3.25, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1cccc(Cc2nnc(O)c3ccccc23)c1
InChIKey: KFFKUYNFVPMIMS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 321.38, ALogP 3.52, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): O=C(Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])NCc1ncccc1F
InChIKey: GDIYWCWAJIGIBW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.84, ALogP 2.97, HBA 5, HBD 2, PSA 93.85, QED 0.41
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1CCc1ccccc1
InChIKey: BGUUISPXZIOHRA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 533.65, ALogP 6.41, HBA 7, HBD 2, PSA 111.32, QED 0.15
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1cc(F)cc(F)c1
InChIKey: VJOLOIGVTVHWOF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 308.31, ALogP 2.98, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): CCN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccccc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: OGXIDXKTUOIZTI-AREMUKBSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.59, ALogP 4.59, HBA 5, HBD 0, PSA 53.73, QED 0.39
Compound (SMILES): O=C(Nc1cccc(Cc2nnc(O)c3ccccc23)c1)c1ccc(-n2cccn2)nc1
InChIKey: VISZZGFBPNGECS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 422.45, ALogP 3.76, HBA 7, HBD 2, PSA 105.82, QED 0.45
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)NC3CCCCC3)cc2)cc1
InChIKey: CQCCNBVEDUYZMC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 457.53, ALogP 5.6, HBA 6, HBD 3, PSA 115.3, QED 0.36
Compound (SMILES): OC(CNCc1ccccc1OC(F)F)c1cccc(C(F)(F)F)c1
InChIKey: MMKZAICYSVWBPW-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.31, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.73
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(C(=O)CC4[C@@]5(C)C=CC(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIKey: PIOVAGORKCSPRM-RPROZLOFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase in activated macrophages
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 468.68, ALogP 6.48, HBA 3, HBD 1, PSA 71.44, QED 0.48
Compound (SMILES): CN(CCO)C(=O)COc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: OWKDQEAXSZCQFY-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.36, ALogP 2.16, HBA 6, HBD 3, PSA 82.03, QED 0.52
Compound (SMILES): O=C(O)CCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: IGGPRZLJKJBWGP-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 400.29, ALogP 3.19, HBA 5, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): COc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1N1C(=O)CCC1=O
InChIKey: AQDKTMNNTBEDFZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 363.37, ALogP 2.18, HBA 5, HBD 1, PSA 92.36, QED 0.72
Compound (SMILES): CC1(C)CC(=O)N(c2cc(Cc3nnc(O)c4ccccc34)ccc2F)C1=O
InChIKey: JSAALSYHHBZMKK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 379.39, ALogP 3.35, HBA 5, HBD 1, PSA 83.39, QED 0.71
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
InChIKey: VJQIKUGGCYINJF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki < 0.01 nM (pChEMBL 11)
Descriptors: MW 496.35, ALogP 3.54, HBA 5, HBD 3, PSA 106.98, QED 0.31
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(-c3cccnc3)n3nc(-c4ccccc4)cc3c12
InChIKey: JGQGUJRIYPZSQS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 444.5, ALogP 4.52, HBA 7, HBD 0, PSA 77.97, QED 0.4
Compound (SMILES): CCC(C)c1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIKey: HXHFIGOJEFETFR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 423.52, ALogP 4.98, HBA 6, HBD 0, PSA 65.08, QED 0.4
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MEXFJYCVDSFQPN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 408.33, ALogP 4.74, HBA 5, HBD 3, PSA 87.82, QED 0.53
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccsc1
InChIKey: IDMCHCLSPBXJTC-IAGOWNOFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.45, ALogP 2.58, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3ccccc3c2)cc1
InChIKey: YNZFVUGNLOWSTD-MUUNZHRXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit renin activity by 50%
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 526.63, ALogP 5.22, HBA 6, HBD 1, PSA 69.26, QED 0.26
Compound (SMILES): Cc1nn(Cc2ccc(N)cc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIKey: PIZIQVNOGFWZRN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.45, ALogP 3.35, HBA 7, HBD 1, PSA 91.1, QED 0.47
Compound (SMILES): O=C1CCCC(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: YBPFTOWPXQAXLI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 365.36, ALogP 2.7, HBA 4, HBD 1, PSA 83.13, QED 0.72
Compound (SMILES): OC(CNCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: ZBHSAYWIYAVUOP-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.3, ALogP 3.53, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): COc1ccccc1CNCC(O)c1cccc(C(F)(F)F)c1
InChIKey: QZNCMPXSFJLTCI-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.33, ALogP 3.54, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): OC(CNCc1ccccc1OCc1ccccn1)c1cc(Br)cs1
InChIKey: OXXWZGNREZXHNZ-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 419.34, ALogP 4.31, HBA 5, HBD 2, PSA 54.38, QED 0.57
Compound (SMILES): Oc1onc(-c2ccncc2)c1-c1ccc(F)cc1
InChIKey: ZRLDCXUFIUANDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 256.24, ALogP 3.25, HBA 4, HBD 1, PSA 59.15, QED 0.76
Compound (SMILES): COc1ccc(-c2c(-c3cccc(NS(C)(=O)=O)c3)oc3ncnc(N)c23)cc1
InChIKey: QSUZLYWASFSPHS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.46, ALogP 3.52, HBA 7, HBD 2, PSA 120.34, QED 0.52
Compound (SMILES): CC(=O)/C=C/c1cccc(O)c1O
InChIKey: PSHASQSQASBNKK-AATRIKPKSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 178.19, ALogP 1.7, HBA 3, HBD 2, PSA 57.53, QED 0.53
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nc3cccc(CC)n3c2n1
InChIKey: BJWOZMFJRDPUGQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.38, ALogP 3.61, HBA 6, HBD 1, PSA 72.54, QED 0.62
Compound (SMILES): O=C(O)Cc1nc(-c2ccc(-c3ccc(NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3Cl)o2)cs1
InChIKey: VHHXPFSMNAKYNR-KRXBUXKQSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 533.82, ALogP 7.31, HBA 5, HBD 2, PSA 92.43, QED 0.24
Compound (SMILES): CN(C)CC/N=C(\S)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MGHFWYNPSZHBGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.66, ALogP 1.11, HBA 6, HBD 4, PSA 133.96, QED 0.23
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: PZPQPXKGRZGNLC-QGZVFWFLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 371.44, ALogP 2.87, HBA 4, HBD 1, PSA 64.59, QED 0.77
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1csc(Br)c1
InChIKey: ADTLNYMTQVDZBO-NVXWUHKLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 406.35, ALogP 3.34, HBA 4, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccs1
InChIKey: XJGAJOZOKCHLKN-PTUXOGIPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamethasone
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.52, ALogP 5.55, HBA 4, HBD 1, PSA 38.05, QED 0.63
Compound (SMILES): Cc1ccccc1CNCC(O)c1cccc(C(F)(F)F)c1
InChIKey: QSXLBISEYIUNMB-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.33, ALogP 3.84, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: TXFGIQHSKUINRC-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 501.4, ALogP 4.01, HBA 6, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(OC)cc2)cc1
InChIKey: SLIYJTVHXLYNJL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.37, ALogP 4.16, HBA 6, HBD 1, PSA 83.4, QED 0.6
Compound (SMILES): COc1ccc(-c2coc3ncnc(N)c23)cc1
InChIKey: QGHMHWPBFHABJY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 241.25, ALogP 2.48, HBA 5, HBD 1, PSA 74.17, QED 0.75
Compound (SMILES): CCNC(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIKey: YELRQRZEPMCVBA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 307.35, ALogP 2.26, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): O=C1CCCN1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIKey: GJMJJWLKXRWMKJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.36, ALogP 2.64, HBA 3, HBD 1, PSA 66.06, QED 0.81
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H]1CCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: DQSSVNLGIWUXRQ-WTNAPCKOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.53, ALogP 4.41, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): OC(CNCc1ccccc1OCc1ccccc1)c1cccc(Cl)c1
InChIKey: DORMHEIPQZLVCV-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 367.88, ALogP 4.74, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): OC(CNCc1ccccc1OCc1ccccc1)c1cccc(I)c1
InChIKey: IFXGTDNEENMFTO-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 459.33, ALogP 4.69, HBA 3, HBD 2, PSA 41.49, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)OC1C2(C)CCC(C2)C1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: JKRUSRGXYHQECR-MKMBBUPXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 442.6, ALogP 4.93, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: ZSCUXKJGNXUNNH-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.46, ALogP 4.79, HBA 6, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3cc(NC(=O)/C=C/c4ccc(Br)cc4)ccc3Cl)nc2c1
InChIKey: MUXJGEIDHPBJRA-ONNFQVAWSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 511.76, ALogP 6.19, HBA 4, HBD 2, PSA 92.43, QED 0.3
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccccc4Cl)c(F)c3)nc2c1
InChIKey: NTIUIXPQSPLYIZ-JXMROGBWSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.85, ALogP 5.57, HBA 4, HBD 2, PSA 92.43, QED 0.37
Compound (SMILES): CCN1C(=O)c2nc(C#Cc3ccccc3)n(Cc3ccc(O)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: HDSXUCHBXDIWDC-RUZDIDTESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 501.59, ALogP 4.3, HBA 6, HBD 1, PSA 73.96, QED 0.41
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)cc1
InChIKey: JFCWIJFRSKCJGB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 506.97, ALogP 5.6, HBA 7, HBD 2, PSA 120.34, QED 0.31
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)NCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CPDXLXNCBNKLMG-UWWQBHOKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 417.51, ALogP 2.24, HBA 5, HBD 3, PSA 113.6, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)c1ccc(-c2ccsc2)s1
InChIKey: MFMIZBCYOYSYCP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 443.55, ALogP 5.56, HBA 5, HBD 2, PSA 74.85, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Oc1cccc(OC(=O)NCCCCCCCC)c1
InChIKey: KZJNDTVOGNSREI-UHFFFAOYSA-N
Target: Acidic phospholipase A2 CM-I (SINGLE PROTEIN), Naja mossambica
UniProt: P00602
Assay: Inhibitory activity against phospholipase A2
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 503.77, ALogP 9.52, HBA 4, HBD 1, PSA 64.63, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)OC1C[C@H](C)C[C@@H](C)C1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZXHXXGCJLDYHEB-IKVWTGGYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.56, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIKey: ICFOPLOPLNRVLF-BQNPSFKMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase in activated macrophages
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 477.69, ALogP 7.11, HBA 3, HBD 1, PSA 78.16, QED 0.41
Compound (SMILES): COc1ccccc1CNCC(O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: IBEGFTROVONOCA-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.33, ALogP 4.56, HBA 3, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): O=C(O)CCCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: RMBXKBYYWPXMDU-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.32, ALogP 3.58, HBA 5, HBD 3, PSA 78.79, QED 0.52
Compound (SMILES): CC1CCCCN1CCCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: SVOKPCHDCYMYDC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant towards human coagulation factor X
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 492.67, ALogP 6.18, HBA 3, HBD 2, PSA 73.42, QED 0.23
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(-c3ccc(-c4csc(CC(=O)O)n4)o3)c(Cl)c2)cc1
InChIKey: MBJLVXKBXGFRSK-NYYWCZLTSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 494.96, ALogP 6.01, HBA 6, HBD 2, PSA 101.66, QED 0.29
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(F)cc1
InChIKey: OQFNODATXJBYQO-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.41, ALogP 2.66, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIKey: GKMOVBXNXJHZPK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.44, ALogP 3.77, HBA 6, HBD 0, PSA 65.08, QED 0.48
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(CCc3ccccc3)n3nc(-c4ccccc4)cc3c12
InChIKey: ZHQUGCVPMXPOKF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 471.56, ALogP 5.25, HBA 6, HBD 0, PSA 65.08, QED 0.33
Compound (SMILES): CCCCn1c(S)nnc1-c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: ZDHPUCHUDOZCBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 452.4, ALogP 4.63, HBA 6, HBD 1, PSA 64.85, QED 0.55
Compound (SMILES): OC(CNCc1ccccc1N1CCOCC1)c1cccc(C(F)(F)F)c1
InChIKey: VVQGFNGFYNVPNQ-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 380.41, ALogP 3.37, HBA 4, HBD 2, PSA 44.73, QED 0.81
Compound (SMILES): CCCCCCCCNC(=O)Oc1cccc(OC(=O)c2ccccc2)c1
InChIKey: FMDXSCMUCRZQNT-UHFFFAOYSA-N
Target: Acidic phospholipase A2 CM-I (SINGLE PROTEIN), Naja mossambica
UniProt: P00602
Assay: Inhibitory activity against phospholipase A2
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 369.46, ALogP 5.35, HBA 4, HBD 1, PSA 64.63, QED 0.35
Compound (SMILES): CCNC(=O)COc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: KWZAXBZEPADBLS-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.34, ALogP 2.85, HBA 5, HBD 3, PSA 70.59, QED 0.59
Compound (SMILES): CNC(=O)CNC(=O)COc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: VZSNYQDFEGWGQP-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 456.36, ALogP 1.57, HBA 6, HBD 4, PSA 99.69, QED 0.44
Compound (SMILES): CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: HDXGJJFLFXFFHX-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 434.47, ALogP 4.87, HBA 7, HBD 1, PSA 82.18, QED 0.43
Compound (SMILES): Cn1nc2c(c1C(F)(F)C(F)(F)F)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: UZZQTYSAGWOFHA-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.37, ALogP 3.2, HBA 4, HBD 1, PSA 64.15, QED 0.71
Compound (SMILES): CSc1ccc(-c2nc3c(s2)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)cc1
InChIKey: DIBSNMAGIMNXLS-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 459.59, ALogP 4.66, HBA 5, HBD 1, PSA 59.22, QED 0.55
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)Cc4ccc(Br)cc4)cc3Cl)nc2c1
InChIKey: FGXJNAHRTAVXOB-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 499.75, ALogP 5.72, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Cl)c(Cl)c4)c(F)c3)nc2c1
InChIKey: MEALJAIJOPGHCB-FPYGCLRLSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 485.3, ALogP 6.22, HBA 4, HBD 2, PSA 92.43, QED 0.32
Compound (SMILES): CCC(C)c1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccn3)nn12
InChIKey: WSUOIQJLCOZSMB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 424.51, ALogP 4.37, HBA 7, HBD 0, PSA 77.97, QED 0.42
Compound (SMILES): COc1ccc(-n2cc(C(=O)Nc3cccc(Cc4nnc(O)c5ccccc45)c3)c(C)n2)cc1
InChIKey: IDDORVJBROPAJK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.51, ALogP 4.68, HBA 7, HBD 2, PSA 102.16, QED 0.38
Compound (SMILES): Oc1ccccc1CNCC(O)c1cccc(C(F)(F)F)c1
InChIKey: SSTXMWYCLCWGFL-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.3, ALogP 3.23, HBA 3, HBD 3, PSA 52.49, QED 0.79
Compound (SMILES): OC(CNCc1ccccc1OCc1ccccc1)c1cc(Br)cs1
InChIKey: WYXMCHIEHJQNKM-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.36, ALogP 4.91, HBA 4, HBD 2, PSA 41.49, QED 0.55
Compound (SMILES): COc1ccc([C@@H](O)C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1
InChIKey: BFMVLFRBLSHGFU-OALUTQOASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Mean inhibitory concentration against rat N-methyl-D-aspartate (NMDA) glutamate receptor 1a/2B expressed in Xenopus oocytes
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 357.45, ALogP 3.37, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)N(C)CC2
InChIKey: MSXJZHUTIDWQBZ-ROUUACIJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Mean inhibitory concentration against rat N-methyl-D-aspartate (NMDA) glutamate receptor 1a/2B expressed in Xenopus oocytes
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 361.87, ALogP 4.01, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2O)n1
InChIKey: ZSOXFJURLPCSOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 423.4, ALogP 4.2, HBA 8, HBD 1, PSA 99.61, QED 0.48
Compound (SMILES): COc1ccc(-c2c(-c3cccc(C(=O)N(C)C)c3)oc3ncnc(N)c23)cc1
InChIKey: HUVKBLUWZYBWJL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 388.43, ALogP 3.85, HBA 6, HBD 1, PSA 94.48, QED 0.57
Compound (SMILES): O=C1CCC(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1Cl
InChIKey: YHQRDDYLRTWPNZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 367.79, ALogP 2.82, HBA 4, HBD 1, PSA 83.13, QED 0.72
Compound (SMILES): CCC(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIKey: JZHZYDWBOPFLGO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 307.35, ALogP 2.86, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CC1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1=O
InChIKey: XKQFRDLXFMGRRR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 365.36, ALogP 2.55, HBA 4, HBD 1, PSA 83.13, QED 0.72
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C3CCC3)ccc2n1C(C)C
InChIKey: RFCGUUWYAJNLQL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 454.55, ALogP 5.56, HBA 7, HBD 1, PSA 99.29, QED 0.27
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4ccc(Br)cc4)cc3F)nc2c1
InChIKey: WDGARPIRBPYNJF-XCVCLJGOSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.3, ALogP 5.68, HBA 4, HBD 2, PSA 92.43, QED 0.34
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nc3ccc(Br)cn3c2n1
InChIKey: FYNGKHZLJSDLKN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 385.22, ALogP 3.81, HBA 6, HBD 1, PSA 72.54, QED 0.58
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(F)c(Cl)c1
InChIKey: GSKBEIGRQGDXAX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 324.77, ALogP 3.5, HBA 5, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): CC(C)N1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C[C@@H](Cc3ccccc3)N=C21
InChIKey: MTYOPXUDZJLFMU-LJQANCHMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 399.5, ALogP 3.65, HBA 4, HBD 1, PSA 64.59, QED 0.71
Compound (SMILES): O=C1C2CC2C(=O)N1c1cc(Cc2nnc(O)c3ccccc23)ccc1F
InChIKey: CKUVJWILNPUODE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.35, ALogP 2.57, HBA 5, HBD 1, PSA 83.39, QED 0.72
Compound (SMILES): c1ccc(CNCCNCc2ccccc2)cc1
InChIKey: JUHORIMYRDESRB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 240.35, ALogP 2.57, HBA 2, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(COc2ccccc2CNCC(O)c2cc(Br)cs2)cc1
InChIKey: XAZPZATZJWZAFY-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 496.45, ALogP 4.32, HBA 6, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2nnc(O)c3ccccc23)c1
InChIKey: WCPWGYRDASAKSH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 343.41, ALogP 2.69, HBA 5, HBD 2, PSA 92.18, QED 0.74
Compound (SMILES): Cc1noc(-c2cccc(Cc3nnc(O)c4ccccc34)c2)n1
InChIKey: AFGHIKCFBLTHES-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 318.34, ALogP 3.28, HBA 6, HBD 1, PSA 84.93, QED 0.62
Compound (SMILES): CCCCCCCCNC(=O)Oc1cccc(OC(=O)C(C)(C)C)c1
InChIKey: QPYOIXLXNCRGLA-UHFFFAOYSA-N
Target: Acidic phospholipase A2 CM-I (SINGLE PROTEIN), Naja mossambica
UniProt: P00602
Assay: Inhibitory activity against phospholipase A2
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 349.47, ALogP 5.09, HBA 4, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIKey: VGVCPRLQICAVQJ-BQSMYOSZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase in activated macrophages
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.67, ALogP 6.29, HBA 4, HBD 1, PSA 95.23, QED 0.46
Compound (SMILES): COc1ccccc1CNCC(O)c1cccc(OC(F)(F)F)c1
InChIKey: FIINVRHWVBUYAJ-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 341.33, ALogP 3.42, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): COc1ccccc1CNCC(O)c1cccc(OCc2ccccc2)c1
InChIKey: IUIQRJDMGWCAPX-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 4.1, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): COc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: XGIUJJDVZVAUJA-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 342.26, ALogP 3.34, HBA 4, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)c3cccc(F)c3)cc2)cc1
InChIKey: XWEHFJLTMSGVIE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.46, ALogP 5.54, HBA 6, HBD 2, PSA 103.27, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)OCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HYVXUIONWPXUDB-UWWQBHOKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.49, ALogP 2.67, HBA 6, HBD 2, PSA 110.8, QED 0.47
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1ccccc1
InChIKey: WOUWDEDSFHKJAE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 519.63, ALogP 6.21, HBA 7, HBD 2, PSA 111.32, QED 0.16
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: YHOZNOCZDGPQFN-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 428.46, ALogP 3.35, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(C3CC3)oc2C1)Cc1cc(F)ccc1F
InChIKey: PNSBKUPVYFGFQD-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 361.39, ALogP 2.68, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(F)c(F)c1
InChIKey: AZADZTJNTACNKV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.31, ALogP 2.98, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(Sc2ccccc2)cc1
InChIKey: RUHFKYBMZVVZRM-JWQCQUIFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.59, ALogP 4.67, HBA 4, HBD 1, PSA 45.23, QED 0.62
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COc2ccc3ccccc3c2)cc1
InChIKey: YNZFVUGNLOWSTD-NDEPHWFRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit renin activity by 50%
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 526.63, ALogP 5.22, HBA 6, HBD 1, PSA 69.26, QED 0.26
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1
InChIKey: AOOCVFDPBYWOCG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 485.93, ALogP 6.45, HBA 6, HBD 3, PSA 115.3, QED 0.26
Compound (SMILES): CCCCCCCCNC(=O)Oc1cccc(OC(=O)CCCC)c1
InChIKey: VOEYIUTZHLRUGN-UHFFFAOYSA-N
Target: Acidic phospholipase A2 CM-I (SINGLE PROTEIN), Naja mossambica
UniProt: P00602
Assay: Inhibitory activity against phospholipase A2
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 349.47, ALogP 5.23, HBA 4, HBD 1, PSA 64.63, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C[C@H](C)C[C@H](C)C1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZXHXXGCJLDYHEB-QIYLELGZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.56, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): COc1ccccc1CNCC(O)c1ccccc1C(F)(F)F
InChIKey: BCCLCOGGTDKEFX-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.33, ALogP 3.54, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): CN(CCO)C(=O)CCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: CYMBXGNSMUOGBA-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.39, ALogP 2.55, HBA 6, HBD 3, PSA 82.03, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2oc3ncnc(N)c3c2-c2ccc(-c3ccccc3)cc2)c1
InChIKey: YPTADYIVARXAPS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against human tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.53, ALogP 5.18, HBA 6, HBD 2, PSA 111.11, QED 0.38
Compound (SMILES): OC(CNCc1ccccc1Oc1ccccc1)c1cc(Br)cs1
InChIKey: JVMPJVROHTYUSG-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.33, ALogP 5.13, HBA 4, HBD 2, PSA 41.49, QED 0.57
Compound (SMILES): CN(CCO)C(=O)CCCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: VJSGXEKYDDISET-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 471.42, ALogP 2.94, HBA 6, HBD 3, PSA 82.03, QED 0.42
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C(C)(C)C)ccc2n1C(C)C
InChIKey: PWJMADQXISVYFR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.57, ALogP 5.81, HBA 7, HBD 1, PSA 99.29, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N/Cc3ccccn3)cc2)cc1
InChIKey: OZLFRKMQDMTYMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.62, ALogP 2.11, HBA 6, HBD 4, PSA 143.61, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)Nc2ccc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: FVXNMVPGHHCFPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 583.74, ALogP 1.4, HBA 7, HBD 5, PSA 190.88, QED 0.14
Compound (SMILES): Cn1cccc1C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: AOWHVIJFVCTOLQ-QZTJIDSGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 324.43, ALogP 1.86, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccoc1
InChIKey: DMJGJEOQFVLVQU-PUHATCMVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamethasone
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 378.45, ALogP 5.08, HBA 4, HBD 1, PSA 51.19, QED 0.69
Compound (SMILES): Cc1cccc(-c2nc3c(=O)n(Cc4ccccc4)nc(C)c3c3cc(-c4ccccc4)nn23)c1
InChIKey: VXXNDUKCWCVHHK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 457.54, ALogP 5.44, HBA 6, HBD 0, PSA 65.08, QED 0.35
Compound (SMILES): CCCC(=O)Nc1cccnc1NCc1ccc(-c2ccccc2C(=O)OC)cc1
InChIKey: IMBYWVNDPHXGQH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 403.48, ALogP 4.89, HBA 5, HBD 2, PSA 80.32, QED 0.52
Compound (SMILES): NCCOc1ccccc1CNCC(O)c1cc(Br)cs1
InChIKey: BJPCOPXWUUFQEY-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 371.3, ALogP 2.67, HBA 5, HBD 3, PSA 67.51, QED 0.67