lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2sc(CCCCN3C4CCC3c3c([nH]c5ccccc35)C4)cc2c1
InChIKey: NFZHTJRJDDMXHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 386.56, ALogP 6.47, HBA 2, HBD 1, PSA 19.03, QED 0.39
Compound (SMILES): Fc1ccc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: TYLIVIWKWHWCFT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 348.47, ALogP 5.39, HBA 1, HBD 1, PSA 19.03, QED 0.61
Compound (SMILES): c1ccc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: YJWKPDMZHMZMRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 330.48, ALogP 5.25, HBA 1, HBD 1, PSA 19.03, QED 0.63
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)N[C@@H](C#N)[C@@H](N)Cc1ccccc1
InChIKey: XSOHVINIGOBIOI-FHWLQOOXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of Aminopeptidase M.
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 337.42, ALogP 1.82, HBA 5, HBD 2, PSA 88.14, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
InChIKey: AKWXGGSILJVTDG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 454.53, ALogP 1.63, HBA 6, HBD 4, PSA 142.54, QED 0.37
Compound (SMILES): COc1ccc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)cc1
InChIKey: WHYWZOSKHMUDHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.45, ALogP 2.69, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CS(=O)(=O)c1ccccc1S(=O)(=O)Oc1cc(CO)cc(OCC2(CON=C(N)N)CC2)c1
InChIKey: UZYYNOIVDJKGCG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 499.57, ALogP 0.71, HBA 9, HBD 3, PSA 180.6, QED 0.17
Compound (SMILES): CCc1cc(OCCCONC(=N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
InChIKey: ZCRWDWTYYRDFMD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 471.56, ALogP 1.6, HBA 8, HBD 3, PSA 157.87, QED 0.15
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C2
InChIKey: NAFNDRDUGFOXIC-UPVQGACJSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from recombinant Protein kinase C delta
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 402.62, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): COc1ccc([C@@H]2CC[C@@H](OCCCc3ccc[n+](C)c3)O2)cc1OC.[I-]
InChIKey: CNOUBRWQDCOUPS-ZXRBMNSTSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.46, ALogP 3.36, HBA 4, HBD 0, PSA 40.8, QED 0.54
Compound (SMILES): NCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: YUBVMRWUYHONDP-ZQUSMLRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The binding affinity against mu-opioid receptor using [3H]- DAMGO as radioligand
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 650.78, ALogP 2.37, HBA 9, HBD 6, PSA 147.67, QED 0.25
Compound (SMILES): COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C
InChIKey: NFGXHKASABOEEW-LDRANXPESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.48, ALogP 5.06, HBA 3, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): c1ccc2c(c1)ccn2CCCCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: RLKBETCYPSXCSX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.51, ALogP 5.66, HBA 2, HBD 1, PSA 23.96, QED 0.45
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: ZFVCOZSVRXMIIP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 399.49, ALogP 4.31, HBA 3, HBD 1, PSA 56.41, QED 0.51
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2
InChIKey: XHDKTJSMHZEKKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 1006 nM (pChEMBL 6)
Descriptors: MW 475.59, ALogP 5.51, HBA 3, HBD 1, PSA 56.41, QED 0.39
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)SCO2
InChIKey: NKVJCXRRAWIBBG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibition of the formation and release of 5-lipoxygenase in isolated guinea pig ileum
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 196.27, ALogP 2.76, HBA 3, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)N[C@@H](C#N)[C@@H](N)Cc1ccccc1
InChIKey: XFIFYSDGOLDFKE-MUGJNUQGSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCT3
Assay: Inhibition of Aminopeptidase B in murine L-cells by Aoyagi method.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.52, ALogP 1.62, HBA 6, HBD 2, PSA 108.45, QED 0.61
Compound (SMILES): COc1cc(CCc2ccc(C3=Cc4ccccc4C4=NCCN34)cc2)cc(OC)c1OC
InChIKey: FKRBSORUVOGNEK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro PAF antagonistic activity by determining [3H]PAF binding to the PAF-receptor of human platelets
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 440.54, ALogP 5.07, HBA 5, HBD 0, PSA 43.29, QED 0.51
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](OCCCc3ccc[n+](C)c3)O2)cc1OC.[I-]
InChIKey: CNOUBRWQDCOUPS-WKOQGQMTSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.46, ALogP 3.36, HBA 4, HBD 0, PSA 40.8, QED 0.54
Compound (SMILES): Cn1c(C(=O)O)cc2cc(OCc3ccccc3)ccc21
InChIKey: UPJCRKMBZZSXEY-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Apparent inhibition constant against recombinant human Steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 281.31, ALogP 3.46, HBA 3, HBD 1, PSA 51.46, QED 0.8
Compound (SMILES): COc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
InChIKey: DHSRDOQTUZDZAQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.53, ALogP 0.84, HBA 9, HBD 2, PSA 169.6, QED 0.16
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: GNFJSZALBYKAJJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 375.34, ALogP 3.76, HBA 5, HBD 1, PSA 114.58, QED 0.4
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1
InChIKey: ZLPFUMQMXQDBIX-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 364.78, ALogP 4.5, HBA 3, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: PBMMHNWNLOTRLY-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.34, ALogP 3.85, HBA 3, HBD 1, PSA 71.44, QED 0.72
Compound (SMILES): CCCC1Oc2c(C)c(C)c(O)c(C)c2S1
InChIKey: IGGIBRSAGVJGQR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibition of the formation and release of 5-lipoxygenase in isolated guinea pig ileum
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 238.35, ALogP 3.93, HBA 3, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): CCCCCCC1Oc2c(C)c(C)c(O)c(C)c2S1
InChIKey: VBDXIKNSZNVCPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibition of the formation and release of 5-lipoxygenase in isolated guinea pig ileum
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 280.43, ALogP 5.1, HBA 3, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCC3CCN(C(=N)N)CC3)c2=O)cc1
InChIKey: FYBMKIHEKBWKGO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 474.59, ALogP 0.99, HBA 6, HBD 4, PSA 150.38, QED 0.35
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3cccc(C(F)(F)F)c3)cc2)cc1
InChIKey: QGLOWBXBNLJZRY-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 398.34, ALogP 4.87, HBA 3, HBD 1, PSA 71.44, QED 0.62
Compound (SMILES): O=C(O)c1ccc(C(O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: SEIAQUOSJUOALQ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 320.34, ALogP 4.26, HBA 3, HBD 2, PSA 66.76, QED 0.74
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: SQQFOBWKPOREAO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.33, ALogP 4.41, HBA 3, HBD 1, PSA 63.6, QED 0.71
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(C(=O)Cc3ccccc3)cc2)cc1
InChIKey: KKOGEWQCCNBORC-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 344.37, ALogP 4.04, HBA 3, HBD 1, PSA 71.44, QED 0.69
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(F)cc3)c12
InChIKey: UQNGOLQNCCYWJR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 393.4, ALogP 1.36, HBA 7, HBD 2, PSA 117.42, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3snc(C)c23)cc1
InChIKey: CBFHYDZLOMACOM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 485.55, ALogP 2.92, HBA 9, HBD 2, PSA 134.61, QED 0.3
Compound (SMILES): CC(c1ccc(-c2ccccc2)cc1)C(CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CKIOTOMZKGPZHH-ZNZMXDNOSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 472.61, ALogP 5.3, HBA 3, HBD 4, PSA 82.19, QED 0.25
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2cccc(c2)CC1CS
InChIKey: KLCDUNQMSZJEDY-LYKKTTPLSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCCc2ccccc21
InChIKey: NEVHGNNWXYABCA-ONTIZHBOSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NC(=O)c1ccccc1
InChIKey: QOYHUPLYCVPGCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 573.76, ALogP 8.09, HBA 6, HBD 3, PSA 95.86, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)cc1C
InChIKey: BANWIIYEZIVJLD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 511.68, ALogP 6.79, HBA 6, HBD 3, PSA 95.86, QED 0.38
Compound (SMILES): O=C1NC(CCN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: QVEVPLLBXFALKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.87, ALogP 3.34, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C1NC(CCN2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: AIKAECUQHAATGN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2682 nM (pChEMBL 5.570000171661377)
Descriptors: MW 321.42, ALogP 2.68, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
InChIKey: CFBZFBMYIQZREO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.53, ALogP 1.14, HBA 8, HBD 2, PSA 160.37, QED 0.18
Compound (SMILES): Cc1ccnc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)c1
InChIKey: DQPPITADMDONIT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 336.44, ALogP 2.39, HBA 4, HBD 1, PSA 48.47, QED 0.93
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2N)c1
InChIKey: VWTMVSXTKISGHK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 394.45, ALogP 1.32, HBA 7, HBD 3, PSA 152.25, QED 0.14
Compound (SMILES): CCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: XIKCRRWSJXYZMA-DBGXEVAWSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of Mixed lineage kinase 1 (MLK1)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 643.83, ALogP 6.94, HBA 9, HBD 2, PSA 94.72, QED 0.13
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSC(C)C)cc3c3c4c(c5c6cc(CSC(C)C)ccc6n2c5c31)C(=O)NC4
InChIKey: SIHPNVHZKXZMMW-DBGXEVAWSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of Mixed lineage kinase 1 (MLK1)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 643.83, ALogP 6.94, HBA 9, HBD 2, PSA 94.72, QED 0.19
Compound (SMILES): COCc1ccc2c(c1)c1c3c(c4c5cc(COC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: MDAFGVXLBFQEJH-OJXBSAKDSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of Mixed lineage kinase 1 (MLK1)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 555.59, ALogP 3.95, HBA 9, HBD 2, PSA 113.18, QED 0.32
Compound (SMILES): CCCN(CCC)C1CCc2ccc(O)cc2C1
InChIKey: BLYMJBIZMIGWFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [125I]trans-8-OH-PIPAT in membrane homogenates of hippocampal tissue of rat brain
Measurement: Ki = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Fc1ccc2c(CCCN3C4CCCC3c3c([nH]c5ccc(F)cc35)C4)noc2c1
InChIKey: SVUPKIFOEXQRAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 407.46, ALogP 5.67, HBA 3, HBD 1, PSA 45.06, QED 0.47
Compound (SMILES): Fc1ccc2c(CCCCN3C4CCC3c3c([nH]c5ccc(F)cc35)C4)noc2c1
InChIKey: RKKLLFDATFBVDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]sulpiride displacement.
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 407.46, ALogP 5.67, HBA 3, HBD 1, PSA 45.06, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3onc(C)c23)cc1
InChIKey: ZZVSRSRVYMQUCW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.48, ALogP 2.45, HBA 9, HBD 2, PSA 147.75, QED 0.31
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCCc2ccccc21
InChIKey: NEVHGNNWXYABCA-SJBKTWHCSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): CCS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HCXMHVNDWSXYKX-RRUDZPKISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 664.79, ALogP 1.11, HBA 7, HBD 6, PSA 203.79, QED 0.14
Compound (SMILES): CS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILPFXXPKWUDSBN-MGAMHGSISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.76, ALogP 0.72, HBA 7, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): CS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILPFXXPKWUDSBN-YYDZWWTMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.76, ALogP 0.72, HBA 7, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccccc2)c1
InChIKey: MZVYEYBNAXTIIP-RELWKKBWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 373.48, ALogP 4.29, HBA 5, HBD 3, PSA 96.06, QED 0.35
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2C#N)c1
InChIKey: ORHXLXWFKMHILK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 404.45, ALogP 1.61, HBA 7, HBD 2, PSA 150.02, QED 0.21
Compound (SMILES): Cc1ccc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)cc1C
InChIKey: WQEPZBNLBWDIRZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 1842 nM (pChEMBL 5.739999771118164)
Descriptors: MW 349.48, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=P(O)(O)CNC(c1nnn[nH]1)C(c1ccccc1)c1ccccc1
InChIKey: LCRXGTNWUMXZIH-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.33, ALogP 1.8, HBA 5, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): Cc1ccc(N2CCN(CC[C@H]3NC(=O)c4ccccc43)CC2)cc1C
InChIKey: WQEPZBNLBWDIRZ-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 2748 nM (pChEMBL 5.559999942779541)
Descriptors: MW 349.48, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): COc1cc(C[C@H](NCP(=O)(O)O)c2nnn[nH]2)ccc1-c1ccccc1
InChIKey: ZHJIISVGMPTXTH-HNNXBMFYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 389.35, ALogP 1.88, HBA 6, HBD 4, PSA 133.25, QED 0.43
Compound (SMILES): Fc1ccc2c(CCCCN3C4CCCC3c3c([nH]c5cccc(F)c35)C4)noc2c1
InChIKey: RVCVITJTEQPETF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 421.49, ALogP 6.06, HBA 3, HBD 1, PSA 45.06, QED 0.4
Compound (SMILES): OCc1ccc(N2CCN(CC[C@@H](O)c3ccc(Cl)cc3)CC2)cc1Cl
InChIKey: FGFRLXWGWWTFDG-HXUWFJFHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 395.33, ALogP 3.73, HBA 4, HBD 2, PSA 46.94, QED 0.78
Compound (SMILES): O=C(O)C(Cc1ccccc1-c1ccccc1)NCP(=O)(O)O
InChIKey: ABJDGPZKERIHEM-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.3, ALogP 2.07, HBA 3, HBD 4, PSA 106.86, QED 0.58
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: CUXRGANZEHBODX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER in human MCF7:WS8 cells assessed as increase in cell growth by measuring DNA level after 7 days by fluorescence analysis
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 332.4, ALogP 5.17, HBA 3, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1ccccc1)Oc1ccccc1-3
InChIKey: QXSLSLICSJPAFZ-WNSKOXEYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 369.46, ALogP 5.71, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): C=C1CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: VVZDMFDMLBMVHA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: IC50 = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(F)c1)Oc1ccccc1-3
InChIKey: FQYNXWLDJCLBQP-FATZIPQQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.45, ALogP 5.85, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccc(Cl)cc1-3
InChIKey: IDGIKWDCKXJAES-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.84, ALogP 6.07, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2C(=O)O)s1
InChIKey: SNGOFQULYMNZJN-RQZHXJHFSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro ability to displace the specific binding of [125I]-A II from receptors in rat liver membrane(type 1 receptor)
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 511.57, ALogP 3.84, HBA 8, HBD 2, PSA 139.01, QED 0.34
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against dihydrofolate reductase (DHFR) enzyme isolated from CCRF-CEM human leukemia cells.
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): Nc1nc(N)c2nc(CN(CCCCC(=O)O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: MPWBRNSHTPRLAG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase in humans
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 540.54, ALogP 0.89, HBA 11, HBD 6, PSA 247.84, QED 0.16
Compound (SMILES): COC(=O)COc1c(C)cc(-c2nn(C)c(=O)c3ccccc23)cc1C
InChIKey: FDJBYAHLPYLRKD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 2.77, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: WSCJCYPSCAPHSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 549.56, ALogP -1.73, HBA 11, HBD 4, PSA 223.3, QED 0.1
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1Cl
InChIKey: KWXSQIMFAUNPBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 648.07, ALogP -2.54, HBA 12, HBD 6, PSA 286.26, QED 0.08
Compound (SMILES): Ic1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IWHNPLGMXINDSW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 511.45, ALogP 6.7, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: GTBRQIOYGMBQQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 757.84, ALogP -2.84, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: RSPXQWLZLVDDAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 729.79, ALogP -2.93, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
InChIKey: OVIZCQBEPZRBDB-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(=O)O)c(Cl)c1
InChIKey: GIYJTVJXDFQXJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 669.52, ALogP -0.36, HBA 10, HBD 6, PSA 259.6, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)CC(=O)O)c(F)c1
InChIKey: KKLZYSVWGORYTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 636.61, ALogP -1.39, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CNCCNCC(=O)O)c(Cl)c1Cl
InChIKey: KGPQOWCHLKPIML-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.34, ALogP -1.51, HBA 8, HBD 6, PSA 210.78, QED 0.22
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)CC(=O)O)c(Cl)c1Cl
InChIKey: WKZAPJROSIQJNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 896.57, ALogP -1.76, HBA 14, HBD 8, PSA 379.92, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2I)CC(=O)O)c(I)c1
InChIKey: GMAMYFRAZHUAMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 852.42, ALogP -0.46, HBA 10, HBD 6, PSA 259.6, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)CC(=O)O)c(Br)c1
InChIKey: PNPQMKRGMVOEDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 758.42, ALogP -0.14, HBA 10, HBD 6, PSA 259.6, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Br)c1
InChIKey: YSJSOZNBYRNFAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 613.44, ALogP -1.07, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1
InChIKey: GBDGTOLMAXSIBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 704.75, ALogP -3.93, HBA 18, HBD 6, PSA 329.62, QED 0.05
Compound (SMILES): O=C(NO)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(C(O)c2ccccc2)cc1
InChIKey: SCDTVKKBOXTTSJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 453.56, ALogP 3.69, HBA 5, HBD 3, PSA 103.7, QED 0.32
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: LEJRLSZVESQKJK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.53, ALogP 6.37, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: AYABFKWBKYYEHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 682.51, ALogP -1.88, HBA 12, HBD 6, PSA 286.26, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: SQGIMBQGSGXZGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.45, ALogP -1.76, HBA 9, HBD 4, PSA 204.84, QED 0.23
Compound (SMILES): O=C(c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1)c1cc[n+]([O-])cc1
InChIKey: SMWGTYPHHCYQHB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.53, ALogP 2.47, HBA 6, HBD 2, PSA 127.48, QED 0.15
Compound (SMILES): O=C(NO)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(Cc2ccccc2)cc1
InChIKey: LQNNJMYUCBDMHA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.56, ALogP 4.2, HBA 4, HBD 2, PSA 83.47, QED 0.37
Compound (SMILES): O=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1
InChIKey: SYAAEFMNVNGONW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.54, ALogP 3.84, HBA 5, HBD 2, PSA 100.54, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NNc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: UNEUBPFDOWMHSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 731.77, ALogP -3.27, HBA 14, HBD 9, PSA 324.2, QED 0.05
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1Cl
InChIKey: KULUJLPYIMSMQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 559.96, ALogP -2.57, HBA 10, HBD 6, PSA 267.8, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIKey: MAJMVYSDIAWAHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 529.57, ALogP 1.89, HBA 9, HBD 4, PSA 170.7, QED 0.25
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
InChIKey: VTXPJLWYFJDDQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 815.89, ALogP -1.06, HBA 16, HBD 7, PSA 325.92, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)CC(=O)O)s1
InChIKey: NJIYCMKWBWEALF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 859.9, ALogP -5.57, HBA 20, HBD 9, PSA 409.9, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCCNCC(=O)O)c(Cl)c1
InChIKey: HDFGRPVCYDGEGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 364.81, ALogP -0.81, HBA 6, HBD 5, PSA 150.62, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCCNCC(=O)O)c(F)c1
InChIKey: WWRYNSHVMQBGQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 348.36, ALogP -1.32, HBA 6, HBD 5, PSA 150.62, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCO)cc2s1
InChIKey: XIFUCWWEBDMYEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 274.32, ALogP 0.31, HBA 6, HBD 2, PSA 102.51, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: FBSCTGVRNLUBHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 373.39, ALogP -1.54, HBA 6, HBD 4, PSA 167.1, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCCNCC(=O)O)c(I)c1
InChIKey: BUOWFQYZNFUCPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 456.26, ALogP -0.86, HBA 6, HBD 5, PSA 150.62, QED 0.24
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O
InChIKey: QQYZSCQKDDRJGS-GJHDBBOXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 732.8, ALogP -5.07, HBA 18, HBD 4, PSA 314.36, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c(I)c1
InChIKey: RBPBACRRBRIJOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 660.44, ALogP -1.23, HBA 10, HBD 5, PSA 226.1, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc1ccccc1S(N)(=O)=O)CC(=O)O
InChIKey: ZRTURJCTYMVCLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 600.63, ALogP -1.67, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: AIWCQEIONROEPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 568.99, ALogP -1.18, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: XXOJIRVATXUFCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 548.55, ALogP -1.28, HBA 12, HBD 4, PSA 226.96, QED 0.14
Compound (SMILES): O=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)O)cc1
InChIKey: CTGVDIGFCHCCJU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.53, ALogP 4.42, HBA 4, HBD 1, PSA 88.51, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIKey: IIFORNBPWMQEGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 542.61, ALogP 1.5, HBA 8, HBD 5, PSA 173.5, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIKey: XYFWTHGIDPQNDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 528.59, ALogP 1.46, HBA 8, HBD 5, PSA 173.5, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIKey: IFSANGCPVIKHCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 529.58, ALogP 1.29, HBA 9, HBD 6, PSA 185.53, QED 0.19
Compound (SMILES): CC(C)(C)C#C/C=C/CNc1cccc2nc(O)ccc12
InChIKey: OPHRECNPXCYSKT-GQCTYLIASA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 280.37, ALogP 3.96, HBA 3, HBD 2, PSA 45.15, QED 0.84
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: HTCMKQLSSZWFTP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CNCC(=O)O)cc1
InChIKey: TZWGBEXRDYFKPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 302.31, ALogP -1.55, HBA 6, HBD 5, PSA 150.62, QED 0.38
Compound (SMILES): N#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: DYXZEOJTRVEJOX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Concentration required for 50% inhibition against dihydrofolate reductase of Lactobacillus casei
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 478.47, ALogP 1.5, HBA 9, HBD 5, PSA 202.76, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC
InChIKey: YZNPVHQSRBBMMI-LBKQSYQZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for cloned Y2 receptor using [125I]PYY as radioligand
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 2420.9
Compound (SMILES): Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: JUDKOGFHZYMDMF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as increase in cAMP accumulation measured after 30 mins
Measurement: EC50 = 665.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: DDANNZYWEFCOAP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 455.98, ALogP 7.03, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): C=CCN1CCc2cc(O)c(O)cc2[C@H](c2ccccc2)C1
InChIKey: QBUVZVXIRYFENV-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 (60 pm) from dopamine receptor D2 in crude membrane fraction of rat brain corpus striatum
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.38, ALogP 3.27, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: GFUKHIMMBLMJDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 605.6, ALogP -1.91, HBA 13, HBD 5, PSA 258.27, QED 0.09