lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)C1c2ccc(OCc3ccccc3)cc2CCN1S(=O)(=O)c1ccccc1
InChIKey: YVCCTHCWKOIESX-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of matrix metalloprotease-12 (MMP-12)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 438.51, ALogP 3.06, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2C(=O)NO)cc1
InChIKey: PFIFGQWOKBQYID-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of matrix metalloprotease-12 (MMP-12)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 362.41, ALogP 1.49, HBA 5, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): NCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: DCVZSHVZGVWQKV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.31, ALogP 0.47, HBA 4, HBD 2, PSA 85.08, QED 0.83
Compound (SMILES): CCCN([C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1)S(C)(=O)=O
InChIKey: CPBPQYOAJUZJNL-SWLSCSKDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.52, ALogP 0, HBA 7, HBD 2, PSA 133.32, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N(Cc3cccnc3)S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: YNSHKUPPIHHCNP-MAUKXSAKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 484.56, ALogP 0.19, HBA 8, HBD 2, PSA 146.21, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)C2)cc1
InChIKey: LKSVLIAQUIGTTF-SCLBCKFNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.54, ALogP 0.32, HBA 8, HBD 3, PSA 151.34, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: ZEDSMYWEJHIELA-JOYOIKCWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.44, ALogP -1.12, HBA 7, HBD 3, PSA 142.11, QED 0.41
Compound (SMILES): CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: QGFYFOHMBDMGBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.64
Compound (SMILES): C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O
InChIKey: WUVSVKLVNMIEJM-WMLDXEAASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.52, ALogP -0.2, HBA 8, HBD 2, PSA 145.79, QED 0.15
Compound (SMILES): C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCC)cc3)C2)C1=O
InChIKey: YCKAPRALLQTAKS-WMLDXEAASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 466.52, ALogP 0.56, HBA 7, HBD 2, PSA 136.56, QED 0.23
Compound (SMILES): CCNCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: XWBLHPDICBKAEX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.82, ALogP 4.45, HBA 4, HBD 3, PSA 57.18, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)CSSC1(C)C
InChIKey: STCDJTWBNWJNLP-KGSPXNQHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1669.02
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: VLMJSBZOGGFEED-JDFSLKTNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1551.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-VOOUCTBASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 3 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1570.8
Compound (SMILES): CCCN(C(=O)[C@H](C)O)[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: PQPJWKCPMXIWMW-HEHGZKQESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.5, ALogP -0.05, HBA 7, HBD 3, PSA 136.48, QED 0.39
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: ULDXUWXTVRRUND-SWLSCSKDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 435.52, ALogP 0.05, HBA 7, HBD 3, PSA 142.11, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NCCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: KUEURUPTKRCKAQ-QFBILLFUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.5, ALogP 1.16, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(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](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-WSRVCNIUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1527.81
Compound (SMILES): CC(C)(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: IAXQDXIYZZJWKO-MAUKXSAKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 334.29, ALogP 5.96, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CN([C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21)C(C)(C)C
InChIKey: RUFGGNDBOBTWQC-QFBILLFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 348.32, ALogP 6.3, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)N(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: AXJNQTWCGWGLCZ-QFBILLFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: NNNDXILSDZTFTR-LPHOPBHVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CC(C)N(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: AXJNQTWCGWGLCZ-LPHOPBHVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FSUVEHUIVCMLNZ-MAUKXSAKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(Cc1ccccc1)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UDCVQVNMMCKETF-NZQKXSOJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.33, ALogP 6.7, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UNCBFTIAWJTNTF-YOEHRIQHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1ccc([C@@H]2C[C@H]3CCC([C@@H]2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-JGUMPVPUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against Serotonin transporter was determined for [3H]5-HT (serotonin) uptake by striated synaptosomes
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): c1ccc2c(c1)CC(CN1CCN(c3ccc4c(c3)OCCO4)CC1)C2
InChIKey: CYPJMEGEBKHODC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of serotonin 5-HT1A receptor (unknown origin)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 350.46, ALogP 2.99, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: KAJVJPLKXGLLDA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Dissociation constant of [3H]DPCPX binding to adenosine A1 receptor (AR) at 100 nM
Measurement: Kd = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 519.6, ALogP 2.82, HBA 8, HBD 2, PSA 135.92, QED 0.33
Compound (SMILES): O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1ccccc1
InChIKey: NOENPCOHNDAVLW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of matrix metalloprotease-14 (MMP-14)
Measurement: IC50 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.38, ALogP 1.19, HBA 5, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UNCBFTIAWJTNTF-WMLDXEAASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(O)c(OC)cc3C2C(=O)NO)cc1
InChIKey: AYFCYVLVRYQGME-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of matrix metalloprotease-12 (MMP-12)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.43, ALogP 1.2, HBA 7, HBD 3, PSA 125.4, QED 0.5
Compound (SMILES): COc1cc2c(cc1O)CCN(S(=O)(=O)c1ccccc1)C2C(=O)NO
InChIKey: JOGYGVFUVCZABB-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of matrix metalloprotease-12 (MMP-12)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.41, ALogP 1.19, HBA 6, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): O=C(NO)C1c2ccc(OCc3ccccc3)cc2CCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: XLTGYQNRFLYPNU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Inhibition of matrix metalloprotease-15 (MMP-15)
Measurement: IC50 = 7303 nM (pChEMBL 5.139999866485596)
Descriptors: MW 507.4, ALogP 4.37, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CN([C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21)C(C)(C)C
InChIKey: RUFGGNDBOBTWQC-LPHOPBHVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of reuptake of [3H]-NE (20 nM) by norepinephrine transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.32, ALogP 6.3, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
InChIKey: OVUDWXYTKUKYAX-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of matrix metalloprotease-12 (MMP-12)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 468.53, ALogP 3.07, HBA 6, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): CC(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: MSLSPRSRIMVUAY-MAUKXSAKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: QMIAXILIKVOPKK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of matrix metalloprotease-14 (MMP-14)
Measurement: IC50 = 4613 nM (pChEMBL 5.340000152587891)
Descriptors: MW 417.27, ALogP 2.49, HBA 5, HBD 3, PSA 106.94, QED 0.53
Compound (SMILES): c1ccc(CCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: QCVDHRLSVUSYNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H](-)-sulpiride from dopamine D2 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): CCCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: BGNPBRDPWFXAKX-KAKFPZCNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against Serotonin transporter was determined for [3H]5-HT (serotonin) uptake by striated synaptosomes
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 271.45, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: VFBRUMHJLLKXHR-DYYFJMCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 from rat brain synaptosomal preparations by [3H]DAGO displacement.
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 501.67, ALogP 3.92, HBA 4, HBD 3, PSA 95.66, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2C(=O)NO)cc1
InChIKey: ZJOQXNGTEXFLLO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of matrix metalloprotease-14 (MMP-14)
Measurement: IC50 = 3108 nM (pChEMBL 5.510000228881836)
Descriptors: MW 378.41, ALogP 1.19, HBA 6, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): CN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-BBRMVZONSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Clc1ccc([C@@H]2C[C@@H](NCc3ccccc3)c3ccccc32)cc1Cl
InChIKey: FVVRXOHRSYEMTM-SIKLNZKXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 368.31, ALogP 6.36, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: QCRUGFCHRLZVTK-HRBLRVMOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against Serotonin transporter was determined for [3H]5-HT (serotonin) uptake by striated synaptosomes
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 257.42, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C(CN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: AWOQAKSRRWIEFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 361.44, ALogP 2.95, HBA 4, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-XJKSGUPXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(F)cc1)N2C
InChIKey: RRYKNJJWPDGZLY-VPSFDDGASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against Serotonin transporter was determined for [3H]5-HT (serotonin) uptake by striated synaptosomes
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 261.38, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1cn2c(NC(=O)c3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: CQGMFKIUPNACMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 329.36, ALogP 3.35, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccccc1)N2C
InChIKey: ZWPCJQABQGIZIQ-VPSFDDGASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against Serotonin transporter was determined for [3H]5-HT (serotonin) uptake by striated synaptosomes
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2CC[C@@H]1C[C@@H](c1ccc(F)cc1)[C@H]2c1ccccc1
InChIKey: OTLCKVZWBLLFNJ-JIRNRHONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against Serotonin transporter was determined for [3H]5-HT (serotonin) uptake by striated synaptosomes
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 295.4, ALogP 4.56, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: ZZLLEVLMZDJINU-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Compound was tested functionally in vitro for inducing 50% of the maximum alkaline phosphatase activity (Transactivation) against human Peroxisome proliferator activated receptor alpha using transfection assay in CV-1 cells
Measurement: EC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 535.6, ALogP 5.68, HBA 7, HBD 2, PSA 104.9, QED 0.2
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)sc1C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1Cl
InChIKey: PZMBYHSWPUMKMR-FQEVSTJZSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibitory activity against Caspase-5
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 641.15, ALogP 3.67, HBA 9, HBD 5, PSA 187.17, QED 0.17
Compound (SMILES): CCCN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: NNNDXILSDZTFTR-QFBILLFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CC(C)N[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: MSLSPRSRIMVUAY-YJBOKZPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCCN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FSUVEHUIVCMLNZ-YJBOKZPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FIGPOABEAKIBCL-YOEHRIQHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of reuptake of [3H]-NE (20 nM) by norepinephrine transporter
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: RFHWREWMZPGWCN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.44, ALogP 3.58, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1
InChIKey: VUJHWZDCLPHWMO-VIFPVBQESA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibitory activity against Caspase-5
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 456.45, ALogP 0.4, HBA 8, HBD 5, PSA 187.17, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: BXUOVUWILQWARZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 399.89, ALogP 4.1, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): OC1c2ccccc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: XKIGTQXAOLOQJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 321.46, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=c1[nH]c2ccccc2cc1O
InChIKey: BERPCVULMUPOER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 1.23, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4ccccc4O3)CC2)c(F)c1
InChIKey: HMDHSUIMQILHRP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.42, ALogP 4.37, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Nc1cccc2nc3ccccc3cc12
InChIKey: LOMMDWBTANPFEJ-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Caspase 3/7 Activation. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.44
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1
InChIKey: BZEURKGKCWHMON-LBPRGKRZSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibitory activity against Caspase-5
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 451.41, ALogP -0.26, HBA 8, HBD 5, PSA 200.06, QED 0.3
Compound (SMILES): Clc1ccc([C@@H]2C[C@H](NCc3ccccc3)c3ccccc32)cc1Cl
InChIKey: FVVRXOHRSYEMTM-UGKGYDQZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 368.31, ALogP 6.36, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CC(C)(C)N[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: IAXQDXIYZZJWKO-YJBOKZPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.29, ALogP 5.96, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: LZCDAPDGXCYOEH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.53, ALogP 6.68, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CCN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: DDKXNVHSNBNSEK-MAUKXSAKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 320.26, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FIGPOABEAKIBCL-WMLDXEAASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CN1C2CC[C@@H]1C[C@@H](c1ccccc1)[C@H]2c1ccccc1
InChIKey: URXGPOFPBIBVGT-JIRNRHONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against Serotonin transporter was determined for [3H]5-HT (serotonin) uptake by striated synaptosomes
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C1(C)CCCCC1
InChIKey: SWIWERVMTLKNLQ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 374.48, ALogP 6.44, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: VCWYKJKQZUPTQP-KRWDZBQOSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibitory activity against Caspase-5
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 628.11, ALogP 2.75, HBA 10, HBD 5, PSA 200.06, QED 0.18
Compound (SMILES): CN(Cc1ccc(O)c(C(=O)O)c1)Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1
InChIKey: FIEQQFOHZKVJLV-NRFANRHFSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibitory activity against Caspase-5
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 591.11, ALogP 4.51, HBA 8, HBD 4, PSA 144.24, QED 0.21
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: ZOVHWLRITDMPBF-IBGZPJMESA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibitory activity against Caspase-5
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 627.12, ALogP 3.36, HBA 9, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(CC2CCCCCCC2)CC1
InChIKey: JOVPNINDYCHWAC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity measured by GTPgammaS binding against Opioid receptor like 1 in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.5, ALogP 4.74, HBA 4, HBD 1, PSA 41.29, QED 0.88
Compound (SMILES): CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: QTQMRBZOBKYXCG-MHZLTWQESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 495.58, ALogP 4.94, HBA 6, HBD 2, PSA 91.76, QED 0.27
Compound (SMILES): CC1(C)CC=C(c2cccs2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: RDUFCVJASUIVOF-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed Retinoic acid receptor RAR alpha
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 403.5, ALogP 5.81, HBA 3, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: FMTZTJFXNZOBIQ-ZDUSSCGKSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibitory activity against Caspase-5
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 450.43, ALogP 0.34, HBA 7, HBD 5, PSA 187.17, QED 0.32
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)CN1
InChIKey: QZGCHMZBGHVZFB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 230.27, ALogP 1.36, HBA 3, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc(Cl)c([N+](=O)[O-])c2nc[nH]c12
InChIKey: YTMAQHHWGOVABH-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  41600 nM (pChEMBL 4.38100004196167)
Descriptors: MW 349.78, ALogP 1.95, HBA 5, HBD 2, PSA 104.16, QED 0.65
Compound (SMILES): O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
InChIKey: GWOFUCIGLDBNKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.81, ALogP 3.14, HBA 6, HBD 3, PSA 91.68, QED 0.58
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)CSCc1ccccc1Cl
InChIKey: NAJZBQCCBCKDIT-IBGZPJMESA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibitory activity against Caspase-5
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 623.07, ALogP 2.09, HBA 10, HBD 5, PSA 212.95, QED 0.17
Compound (SMILES): Cc1[nH]c(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: SCFHGNMHMPSWDS-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 545.64, ALogP 6.35, HBA 5, HBD 3, PSA 104.31, QED 0.16
Compound (SMILES): Cc1cc(-c2ccccc2)nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: OBEYMPYDVQYKGH-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 545.64, ALogP 6.28, HBA 6, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: INHVEWGDJNLCCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.45, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): N#Cc1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1
InChIKey: NPJOTTITGQHAPT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.46, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): O=S1(=O)c2ccccc2CCC12CCN(CCc1ccc(F)cc1F)CC2
InChIKey: MWKPULBVVRSUJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 391.48, ALogP 3.76, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: DZNPKDVRRVUXBU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 365.45, ALogP 3.45, HBA 3, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): COc1ccc2c(c1)CCC1(CCN(CCc3ccc(F)cc3F)CC1)O2
InChIKey: ORRBREIXBAIZTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.44, ALogP 4.38, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): NC(=O)c1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIKey: BYFGXTUYWNOQIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 408.47, ALogP 2.54, HBA 4, HBD 1, PSA 80.47, QED 0.8
Compound (SMILES): Cc1oc(-c2ccc(F)cc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: QTRNCEZOJHHDGS-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 564.61, ALogP 6.75, HBA 6, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)cc1
InChIKey: DOQLVUGDHRFJIU-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 576.65, ALogP 6.62, HBA 7, HBD 2, PSA 110.89, QED 0.15
Compound (SMILES): Cc1oc(N2CCCCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: DERIKKLVDUCMKL-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 553.66, ALogP 5.93, HBA 7, HBD 2, PSA 104.9, QED 0.21
Compound (SMILES): COCCNc1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)s1
InChIKey: SYDFMPOVAVBYLE-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 559.69, ALogP 5.47, HBA 8, HBD 3, PSA 109.78, QED 0.13
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)CSc1ccccc1Cl
InChIKey: URMGPEOQLIISAB-IBGZPJMESA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibitory activity against Caspase-5
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 608.05, ALogP 2.55, HBA 9, HBD 5, PSA 200.06, QED 0.18
Compound (SMILES): c1ccc2c(c1)CCCC2C1=NCCN1
InChIKey: BYJAVTDNIXVSPW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.28, ALogP 2.11, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): CC(c1ccccc1Cl)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: ICPHYGRATJRGHH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity against nociceptin produced [35S]GTP-gamma-S, binding to Opioid receptor like 1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 4.79, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): Cc1nc(-c2ccccc2)nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: FFKFJDGBNMVJFG-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 546.63, ALogP 5.67, HBA 7, HBD 2, PSA 106.34, QED 0.19
Compound (SMILES): Cc1cc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nn1-c1ccccc1
InChIKey: FNFHQRHNEJEITQ-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 545.64, ALogP 6.14, HBA 6, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): Cn1cc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: SPHKLMUBLYSWHJ-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 545.64, ALogP 6.05, HBA 6, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): Cc1sc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: NVBXTHUTCDVFTA-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 563.68, ALogP 6.47, HBA 7, HBD 2, PSA 101.41, QED 0.17
Compound (SMILES): Cc1cc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)s2)no1
InChIKey: SHPPAHWNAZVTRS-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 567.67, ALogP 6.38, HBA 8, HBD 2, PSA 114.55, QED 0.17
Compound (SMILES): Cc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)s1
InChIKey: GJMBGBJEWHGMAR-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 566.68, ALogP 6.98, HBA 7, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): N#Cc1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIKey: DQDFRZYUWQHTEY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 390.46, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): Cc1sc(N2CCOCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: FFERMKNXYPVHFT-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 571.7, ALogP 5.25, HBA 8, HBD 2, PSA 100.99, QED 0.22
Compound (SMILES): COCn1c(-c2ccccc2)nc(C)c1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: JFWURBLHPIGIDQ-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 589.69, ALogP 6.42, HBA 7, HBD 2, PSA 102.68, QED 0.14
Compound (SMILES): Cc1oc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: YPRHASHUZKRPOO-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 547.61, ALogP 6.01, HBA 7, HBD 2, PSA 114.55, QED 0.18
Compound (SMILES): Cc1sc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: LGUXIPVCUYLVPH-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 562.69, ALogP 7.08, HBA 6, HBD 2, PSA 88.52, QED 0.16
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIKey: BETHXCLHMRGYBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human cloned 5HT2A receptor by radioligand binding assay
Measurement: Ki = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 361.84, ALogP 4.04, HBA 3, HBD 1, PSA 40.54, QED 0.79