lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: PDYICDUZWJCQQF-MAUKXSAKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.52, ALogP 0.83, HBA 7, HBD 2, PSA 108.41, QED 0.36
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O
InChIKey: BRSYUNJNYYWNHY-SZNDQCEHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Affinity for Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 413.43, ALogP 2.56, HBA 6, HBD 2, PSA 122.01, QED 0.41
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cncn4)cc23)CC1)c1ccccc1
InChIKey: PKLJUXFGICQUNP-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.58, ALogP 4.5, HBA 5, HBD 2, PSA 61.77, QED 0.43
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: VXVNMUQIRGITQV-WMLDXEAASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 461.56, ALogP 0.54, HBA 7, HBD 2, PSA 133.32, QED 0.33
Compound (SMILES): COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: PPMWKOUCHYHRKC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Displacement of [3H]RTI-121 from mouse DAT in striatal membranes
Measurement: Ki = 1466 nM (pChEMBL 5.829999923706055)
Descriptors: MW 338.5, ALogP 3.49, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): c1ccc(C2CCCCN2C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: WGWBIIDCWJHIOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 468.65, ALogP 5.37, HBA 5, HBD 1, PSA 52.98, QED 0.4
Compound (SMILES): N=C(N)N1CCc2ccc(OC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2C1
InChIKey: GXQXCSXSNUMKJD-XJDOXCRVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 1.88, HBA 5, HBD 4, PSA 120.9, QED 0.42
Compound (SMILES): Clc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1Cl
InChIKey: MXPILNNLSULRSB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Displacement of [3H]RTI-121 from mouse DAT in striatal membranes
Measurement: Ki = 8196 nM (pChEMBL 5.090000152587891)
Descriptors: MW 377.36, ALogP 4.79, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): COc1cccc(CCN2CCN(CCCc3ccccc3)CC2)c1
InChIKey: OTYCWDJAFZNXAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Displacement of [3H]RTI-121 from mouse DAT in striatal membranes
Measurement: Ki = 1408 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.5, ALogP 3.49, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2C(=O)NO)cc1
InChIKey: VVZFBVIPGIVQRI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 363.4, ALogP 0.77, HBA 6, HBD 4, PSA 132.96, QED 0.36
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN(C2CCCN(c3ccccc3)C2)C1=O
InChIKey: KUMPYNAQSAMMEH-CMTDTASOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 3 (hSSTR-3)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 574.73, ALogP 3.21, HBA 6, HBD 2, PSA 107.37, QED 0.43
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HDBHDPIRGZHXCM-AZUAARDMSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 423.58, ALogP 2.54, HBA 5, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HAIGFFSNUYJTQK-MAUKXSAKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 411.52, ALogP 1.6, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: ZZEIPXVXVCUKGA-XJKSGUPXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 383.47, ALogP 0.82, HBA 6, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YVJXBWDNNWDVMN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 393.38, ALogP 1.09, HBA 7, HBD 3, PSA 150.08, QED 0.4
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@@H](O)C(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: XSMMFHYHIAOGPC-QGTPRVQTSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.55, ALogP 0.64, HBA 7, HBD 4, PSA 145.27, QED 0.23
Compound (SMILES): CNCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: PJWUXKNZVMEPPH-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory constant against MLCK
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 265.34, ALogP 0.73, HBA 4, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): O=C(NO)C1c2ccc(OCc3ccccc3)cc2CCN1S(=O)(=O)c1ccccc1
InChIKey: YVCCTHCWKOIESX-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 7136 nM (pChEMBL 5.150000095367432)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 362.41, ALogP 1.49, HBA 5, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): C=CCOC(=O)N1CC[C@H](Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)OCC)cc2)C1
InChIKey: YAKWWGRPUVLVJG-SKCDSABHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 522.6, ALogP 3.4, HBA 7, HBD 2, PSA 127.41, QED 0.22
Compound (SMILES): C=CCN1CCC2c3cc(O)ccc3CC1C2C
InChIKey: ZOJJMIHMCCDEFD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested for binding affinity against sigma receptors
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 243.35, ALogP 2.93, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): NCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: DCVZSHVZGVWQKV-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 251.31, ALogP 0.47, HBA 4, HBD 2, PSA 85.08, QED 0.83
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](C)O)C[C@@H]2C(=O)NO)cc1
InChIKey: SBIQGLZKCCTUIC-HEHGZKQESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 429.5, ALogP 0, HBA 7, HBD 4, PSA 145.27, QED 0.25
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.56, ALogP 0.19, HBA 8, HBD 2, PSA 146.21, QED 0.4
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(Cn4cncn4)cc23)CC1)c1ccccc1
InChIKey: JCDNSQAJVDJBNH-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 458.61, ALogP 3.53, HBA 6, HBD 3, PSA 82, QED 0.34
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 485.54, ALogP 0.32, HBA 8, HBD 3, PSA 151.34, QED 0.36
Compound (SMILES): CCCN[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: XXFJWMXXEYWBBT-SMDDNHRTSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 357.43, ALogP 0.33, HBA 6, HBD 3, PSA 107.97, QED 0.48
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N(C)S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: TZQQXIZDSZWWPC-GXFFZTMASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 407.47, ALogP -0.78, HBA 7, HBD 2, PSA 133.32, QED 0.47
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 482.52, ALogP -0.2, HBA 8, HBD 2, PSA 145.79, QED 0.15
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2ccn(-c3ccccc3)c2)CC1
InChIKey: DZKGMYCNIICGIS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from human Dopamine receptor D4
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 372.47, ALogP 4.37, HBA 5, HBD 1, PSA 46.22, QED 0.58
Compound (SMILES): CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
InChIKey: DJDHRNOOCBDZKP-KKUQBAQOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.65, ALogP 5.15, HBA 6, HBD 3, PSA 122.16, QED 0.2
Compound (SMILES): C[C@H](O)[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: AMZZHMUOOCFWEG-DCFHFQCYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.61, ALogP 3.86, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCCC)cc3)C2)C1=O
InChIKey: YBPDYJXZXAPGSU-MAUKXSAKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.54, ALogP 0.95, HBA 7, HBD 2, PSA 136.56, QED 0.17
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.52, ALogP 0.56, HBA 7, HBD 2, PSA 136.56, QED 0.23
Compound (SMILES): Cc1cc2cc3c(cc2n1C)CCN3C(=O)Nc1cccnc1
InChIKey: CQJPEGFBIWGAGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 306.37, ALogP 3.48, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CC(C)n1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: TZEIZXHFBFGZST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 320.4, ALogP 4.21, HBA 3, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): CCNCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: XWBLHPDICBKAEX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.82, ALogP 4.45, HBA 4, HBD 3, PSA 57.18, QED 0.65
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OC(=O)c1ccccc1
InChIKey: DFOCXJWVMPSDCT-UWKZYUMSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 698.88, ALogP 8, HBA 7, HBD 3, PSA 131.03, QED 0.08
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 5 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1570.8
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](Cc3ccccc3)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: NXRASPQMAAGLPZ-DFCKQENNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 553.64, ALogP 2.28, HBA 7, HBD 3, PSA 134.27, QED 0.25
Compound (SMILES): N[C@@H]1C[C@H]1c1c[nH]c2ccccc12
InChIKey: WMUNIKSCJKEXKG-WCBMZHEXSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT as the radioligand
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 172.23, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.68
Compound (SMILES): NC1CC1c1c[nH]c2ccc(F)cc12
InChIKey: CFGZJSVULAXTDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT as the radioligand
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 190.22, ALogP 2.12, HBA 1, HBD 2, PSA 41.81, QED 0.71
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(CCCO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: XQQSBBFHMOBJIE-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 440.58, ALogP 6.6, HBA 2, HBD 2, PSA 57.53, QED 0.45
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@@H](F)C2)CC1
InChIKey: MXMXMYWNGBMDEJ-IMSXRSKXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 402.55, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)CC1
InChIKey: KYYKFSMOYWOWFU-RDPSFJRHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.54, ALogP 4.25, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](O)C2)CC1
InChIKey: SCFOSBYRXXJTEX-SSPYTLHUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 400.56, ALogP 2.97, HBA 4, HBD 3, PSA 72.8, QED 0.62
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](C)O)C[C@@H]2C(=O)NO)cc1
InChIKey: RZDQDYGREGZPAT-SLEUVZQESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 415.47, ALogP -0.39, HBA 7, HBD 4, PSA 145.27, QED 0.33
Compound (SMILES): CCCN(C(=O)[C@@H](O)CCc1ccccc1)[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: PTGMPWHDIULCAR-PMOQBDJRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.62, ALogP 1.56, HBA 7, HBD 3, PSA 136.48, QED 0.3
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1527.81
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](C)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: DQXUWRWXYMJLHB-RIFZZMRRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.54, ALogP 1.05, HBA 7, HBD 3, PSA 134.27, QED 0.36
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)NO)cc1
InChIKey: YUFOYANNKICWEX-XJKSGUPXSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 429.5, ALogP 0.27, HBA 7, HBD 3, PSA 134.27, QED 0.28
Compound (SMILES): CC(C)=CCN(C)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: MZDPHJWJOIRIFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 406.58, ALogP 4.04, HBA 5, HBD 1, PSA 52.98, QED 0.57
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: SKKUDEQDDXAAON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 441.54, ALogP 4.07, HBA 7, HBD 2, PSA 87.79, QED 0.41
Compound (SMILES): CC(C)(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: IAXQDXIYZZJWKO-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(C)=O)CC2)cc1
InChIKey: CHQXLRNPLPTCQO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 494.59, ALogP 3.01, HBA 6, HBD 2, PSA 118.18, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UDCVQVNMMCKETF-NZQKXSOJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 180 nM (pChEMBL 6.75)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NN
InChIKey: GPGJLGSHJTYQOI-OALUTQOASA-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 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 382.46, ALogP 0.82, HBA 5, HBD 4, PSA 121.68, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: NYKOLHPEIYBSEO-PMACEKPBSA-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 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.46, ALogP 2.01, HBA 5, HBD 2, PSA 92.86, QED 0.79
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(OCC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: HCGLZXMFTPFYBB-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.58, ALogP 5.4, HBA 4, HBD 3, PSA 86.99, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2C[C@H]3CCC([C@@H]2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-JGUMPVPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: IC50 = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=S(=O)(NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: APHNHZGDIUOAHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 478.62, ALogP 3.37, HBA 6, HBD 2, PSA 95.91, QED 0.38
Compound (SMILES): COc1ccc2[nH]cc(C3CC3N)c2c1
InChIKey: QAYBFLBZFYNCJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT as the radioligand
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 202.26, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.78
Compound (SMILES): c1ccc2c(c1)CC(CN1CCN(c3ccc4c(c3)OCCO4)CC1)C2
InChIKey: CYPJMEGEBKHODC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.46, ALogP 2.99, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: WNUQCGWXPNGORO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to D4R (unknown origin) assessed as inhibition constant
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 401.53, ALogP 2.16, HBA 5, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCCCc2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: MIRSNUJPURWAGL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2A receptor(AR).
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 504.63, ALogP 4.42, HBA 7, HBD 1, PSA 106.82, QED 0.33
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 0.1 nM
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 348.38, ALogP 1.19, HBA 5, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCc2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: FBWBTGGYCPTOPB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2A receptor(AR).
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 476.57, ALogP 3.64, HBA 7, HBD 1, PSA 106.82, QED 0.5
Compound (SMILES): C[C@H](Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: ZXUDBFQKQVOQJT-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 442.61, ALogP 4.37, HBA 5, HBD 2, PSA 61.77, QED 0.4
Compound (SMILES): O=C1N[C@@H](Cc2ccc3[nH]cc(CCCN4CCC(N[C@@H](CO)c5ccccc5)CC4)c3c2)CO1
InChIKey: DQJKSFYXHBCHPB-IGKIAQTJSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.62, ALogP 3.54, HBA 5, HBD 4, PSA 89.62, QED 0.36
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@H](O)c1ccccc1
InChIKey: YXCHIJNCMZCTBW-HRFSGMKKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.61, ALogP 3.86, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UNCBFTIAWJTNTF-WMLDXEAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(Cc2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: WAKCZXOWEGJALQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2A receptor(AR).
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 448.52, ALogP 3.05, HBA 7, HBD 1, PSA 106.82, QED 0.58
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(C(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: XPXYGHABMROCKS-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.56, ALogP 5.7, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(O)c(OC)cc3C2C(=O)NO)cc1
InChIKey: AYFCYVLVRYQGME-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 3192 nM (pChEMBL 5.5)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 10690 nM (pChEMBL 4.96999979019165)
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of matrix metalloprotease-12 (MMP-12)
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 507.4, ALogP 4.37, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): COC[C@H](NC1CCN(CCCc2c[nH]c3ccc(Cn4cncn4)cc23)CC1)c1ccc(F)cc1
InChIKey: YSUFYQOHSFXSTE-NDEPHWFRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.63, ALogP 4.32, HBA 6, HBD 2, PSA 71, QED 0.33
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
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): c1cc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)co1
InChIKey: MTODVLKVNOCUCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.52, ALogP 3.53, HBA 6, HBD 2, PSA 74.91, QED 0.47
Compound (SMILES): c1cc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)ccn1
InChIKey: QWPVIERGHLZGFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.55, ALogP 3.33, HBA 6, HBD 2, PSA 74.66, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
InChIKey: OVUDWXYTKUKYAX-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 2424 nM (pChEMBL 5.619999885559082)
Descriptors: MW 468.53, ALogP 3.07, HBA 6, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): c1ccc(CNCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: PSPDVKOFFOIORK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 428.58, ALogP 4.18, HBA 5, HBD 2, PSA 61.77, QED 0.42
Compound (SMILES): O=C(O)c1ccc(/C=C/c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIKey: RSLQVUINGFHONZ-OWOJBTEDSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.48, ALogP 5.73, HBA 2, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIKey: FMXQRDBLCLYHLF-LZYBPNLTSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 388.51, ALogP 6.12, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: DRNWVPYRADPSNR-RQZCQDPDSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 402.53, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CC(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: MSLSPRSRIMVUAY-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4ccnc4)cc23)CC1)c1ccccc1
InChIKey: MIEAXBUEPZRDHB-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 427.6, ALogP 5.1, HBA 4, HBD 2, PSA 48.88, QED 0.41
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cncn4)cc23)CC1)c1ccccc1
InChIKey: IYKHNVFYEXEGFE-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 444.58, ALogP 3.47, HBA 6, HBD 3, PSA 82, QED 0.37
Compound (SMILES): O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: QMIAXILIKVOPKK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 1882 nM (pChEMBL 5.71999979019165)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 501.67, ALogP 3.92, HBA 4, HBD 3, PSA 95.66, QED 0.58
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(CCc4ccccc4)CC3)[nH]n2)cc1
InChIKey: YCDXELFFFUYKMO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 365.91, ALogP 5.15, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2C(=O)NO)cc1
InChIKey: ZJOQXNGTEXFLLO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 378.41, ALogP 1.19, HBA 6, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): OC[C@H](Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: GDIIVCHUJPZCJM-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 458.61, ALogP 3.34, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): CC(CO)(NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: MZHNHIDJANIPQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 458.61, ALogP 3.64, HBA 6, HBD 3, PSA 82, QED 0.36
Compound (SMILES): C[C@@H](O)[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: AMZZHMUOOCFWEG-HRFSGMKKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 458.61, ALogP 3.86, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): NCCCCC(N)C(=O)N1CCSC1
InChIKey: OIOCYLDAIBUSNI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 217.34, ALogP -0.02, HBA 4, HBD 2, PSA 72.35, QED 0.63
Compound (SMILES): CN(C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](CO)c1ccccc1
InChIKey: NMBJRUZFPZJMHR-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.61, ALogP 3.81, HBA 6, HBD 2, PSA 73.21, QED 0.4
Compound (SMILES): CN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-BBRMVZONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): N=C(N)N1CCc2ccc(OC(C(=O)O)c3ccc(OC4CCNCC4)cc3)cc2C1
InChIKey: HCJIEHZVOZHTOR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.5, ALogP 2.27, HBA 5, HBD 4, PSA 120.9, QED 0.41
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(=N)N)CC2)cc1
InChIKey: MSTBTADMALYDMR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.6, ALogP 2.36, HBA 6, HBD 4, PSA 150.98, QED 0.26
Compound (SMILES): C=CCOC(=O)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)OCC)cc2)CC1
InChIKey: CXEBNJSSOXDRHO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 536.63, ALogP 3.79, HBA 7, HBD 2, PSA 127.41, QED 0.21
Compound (SMILES): CC1(C)CC(=O)C=C(N2CC[C@H](Oc3ccc(C(Oc4ccc5c(c4)CN(C(=N)N)CC5)C(=O)O)cc3)C2)C1
InChIKey: YISVENRARYSDOR-QBHOUYDASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 532.64, ALogP 3.87, HBA 6, HBD 3, PSA 129.18, QED 0.36
Compound (SMILES): Oc1ccc(C2=CCC[C@@H](CN3CC=C(c4ccccc4)CC3)C2)cc1
InChIKey: GHLIXCKZQCRDAX-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 evaluated using [3H]spiperone
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 345.49, ALogP 5.37, HBA 2, HBD 1, PSA 23.47, QED 0.81