lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(N(CCCN2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: LRJWNYKCDTWXAG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from rat brain norepinephrine transporter
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.41, ALogP 3.4, HBA 3, HBD 1, PSA 18.51, QED 0.88
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1
InChIKey: TWUIGSXFXJPBFN-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at Dopamine transporter by displacing [3H]WIN-35428 from rat caudate putamen
Measurement: Ki = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 359.46, ALogP 4.18, HBA 3, HBD 1, PSA 18.51, QED 0.83
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)cc(Cl)nc32)[C@@H](O)C1O
InChIKey: OMLNYKJQFLJMTQ-CRTQUJCASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 396.88, ALogP 1.83, HBA 8, HBD 4, PSA 112.66, QED 0.46
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: FWFISWZSIAJQSO-LGMDPLHJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1cc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(=O)O)on2)ccc1NC(=O)Nc1ccccc1C
InChIKey: USEDUTJSKDZBGX-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 522.6, ALogP 5.1, HBA 6, HBD 4, PSA 142.79, QED 0.26
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: VIZRKWWMIFWRJH-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activation of human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 402.49, ALogP 5.23, HBA 3, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: CJGRPCBFIYJMOR-NHOMFQCRSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activation of human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 481.39, ALogP 5.99, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(=O)O)on2)cc1
InChIKey: YVUDZGKPSPCYKB-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 492.58, ALogP 5.09, HBA 5, HBD 4, PSA 133.56, QED 0.29
Compound (SMILES): CCOC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: FRFBYLIZAQERFO-WQLSENKSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.99, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): COC(=O)CCc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: VRMXPMBMTRWBBB-ZROIWOOFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.35, ALogP 2.92, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(P(=O)(O)O)P(=O)(O)O
InChIKey: HMRLDZHPNDPQNS-JXMROGBWSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.24, ALogP 2.75, HBA 2, HBD 4, PSA 115.06, QED 0.42
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity towards Tachykinin receptor 1 in rat cerebral cortex membranes was determined by using 125 [I]-BHSP as radioligand
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 96-well plate cells
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccco1
InChIKey: PGZGBDVILWVGSF-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.22, ALogP 2.77, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O
InChIKey: XHKNGLNAUZPBHP-HDFSHUSISA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activation of human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.55, ALogP 6.49, HBA 4, HBD 1, PSA 68.9, QED 0.27
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: QAXXXYINXOAMIX-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activation of human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 462.54, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.4
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(COCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HCCYYUWFQWPMDZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 696.74, ALogP 5.28, HBA 6, HBD 5, PSA 172.84, QED 0.08
Compound (SMILES): CC(C)CC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZGTPJERIIBYCFG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 632.7, ALogP 5.11, HBA 5, HBD 5, PSA 163.61, QED 0.11
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccco3)cc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O
InChIKey: UGZBEZSNPTZBMB-XIFFEERXSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activation of human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 534.61, ALogP 7.75, HBA 5, HBD 1, PSA 82.04, QED 0.18
Compound (SMILES): CCc1ccc(/C=C2\C(=O)Nc3ccccc32)s1
InChIKey: MFRZHGSWQHNIEA-LCYFTJDESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 255.34, ALogP 3.8, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CSc1ccc(/C=C2\C(=O)Nc3cccc(C)c32)s1
InChIKey: WIWNKOJNZFTMRN-FLIBITNWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 4.27, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCC(N2CCCCC2)CC1
InChIKey: LZBBZUWWQMKLNP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity at Vasopressin V1a receptor, performed using [3H]AVP on rat liver
Measurement: Ki = 9.69 nM (pChEMBL 8.010000228881836)
Descriptors: MW 577.82, ALogP 7.8, HBA 6, HBD 0, PSA 46.42, QED 0.16
Compound (SMILES): OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HPCHCQKXJNQWHO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from rat brain norepinephrine transporter
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 465.59, ALogP 5.23, HBA 4, HBD 1, PSA 29.95, QED 0.44
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCN(C)CC1
InChIKey: NICLGLCYSXNRKC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity at Vasopressin V1a receptor, performed using [3H]AVP on rat liver
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 509.7, ALogP 6.1, HBA 6, HBD 0, PSA 46.42, QED 0.23
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: RSEXIUPHAVGKPO-GHXNOFRVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: DYEWWEJMOUDCMM-QNGWXLTQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activation of human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 554.69, ALogP 8.56, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O
InChIKey: WUZIMDSVRIBNNI-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 403.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.69, QED 0.43
Compound (SMILES): Fc1ccc(N(CCCN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: XGYOTQXZXBRBNG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from rat brain norepinephrine transporter
Measurement: Ki = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 421.54, ALogP 5.31, HBA 3, HBD 0, PSA 9.72, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CCC(=O)O)o2)cc1
InChIKey: RTTRCNDKNNRWCA-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 492.58, ALogP 5.09, HBA 5, HBD 4, PSA 133.56, QED 0.29
Compound (SMILES): Cn1cccc1/C=C1\C(=O)Nc2ccccc21
InChIKey: WSUCIBGSTGQSRL-XFXZXTDPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 2.52, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccc[nH]1
InChIKey: UUKMQWDTHJLSMU-WDZFZDKYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.23, ALogP 2.42, HBA 3, HBD 2, PSA 88.03, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(Br)cc2)c2ccccc21
InChIKey: NQKLYDSSGXCLDH-UVTDQMKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.18, ALogP 3.97, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1cccc(Cl)c1
InChIKey: WYBFHVSAXDKMJV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 743.25, ALogP 5.63, HBA 6, HBD 6, PSA 183.64, QED 0.03
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: IILKLIPGEXMTPN-WFRJPOHTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 478.59, ALogP 6.9, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3cccc(C)c32)[nH]1
InChIKey: ODBURYRLZZGLFM-WQLSENKSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(Br)cc1
InChIKey: INAOSTJXLBNFMV-LCYFTJDESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.16, ALogP 3.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccc(N)cc1
InChIKey: FFUDKHMUBGWKAN-VCZPBOOASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.52, ALogP 5.15, HBA 6, HBD 2, PSA 94.14, QED 0.36
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: IYMAXBFPHPZYIK-BQBZGAKWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 2 hrs by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.34, ALogP -3.47, HBA 6, HBD 7, PSA 223.22, QED 0.11
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: HEK cell adhesion mediated by alpha v beta 3 integrin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): CN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(=O)O)C1=O
InChIKey: QEVFARCJUDGBHM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: HEK cell adhesion mediated by alpha v beta 3 integrin
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 383.45, ALogP 2.57, HBA 5, HBD 2, PSA 91.76, QED 0.68
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: OELGWRAGKMPJIK-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activation of human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 560.28, ALogP 6.75, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1)C(=O)O
InChIKey: HJVMRSUWCAIKRY-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activation of human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.54, ALogP 5.85, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1ccncc1
InChIKey: XDRWPNFSYGIPSG-RELWKKBWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 392.46, ALogP 4.42, HBA 6, HBD 1, PSA 81.01, QED 0.58
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1cc(Cl)ccc1O
InChIKey: WUXSSALNWBMRKU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 759.24, ALogP 5.33, HBA 7, HBD 7, PSA 203.87, QED 0.02
Compound (SMILES): C/C(=C/c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cc1
InChIKey: NUSIBKZXKHKYDB-PEZBUJJGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against RXR-alpha receptor
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: YBKIXZLAGGQYMQ-SSARXRJASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 661.75, ALogP 1.38, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): CC(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MERYKHOGOUEPIA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 602.67, ALogP 4.29, HBA 4, HBD 5, PSA 154.38, QED 0.13
Compound (SMILES): NCC(C(N)=O)N(C(=O)C(CCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UERCGTJUVRFNRO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 746.71, ALogP 4.66, HBA 10, HBD 4, PSA 251.33, QED 0.06
Compound (SMILES): Cc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)cc1
InChIKey: LQAZEFOQORVDKT-AABGKKOBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human glycosylated C-terminal catalytic ACE domain using Cbz-Phe-His-Leu substrate by fluorogenic end point activity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCC(CO)NCC
InChIKey: NBFXPOZVZVLLKA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of secretory PLA2 activity in human recombinant synovial enzyme using [3H]oleate labelled membranes at a concentration of 10 uM
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 285.52, ALogP 5.05, HBA 2, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCCc1ccccc1
InChIKey: BJZUXYGUBISHCC-JWQCQUIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at Dopamine transporter by displacing [3H]WIN-35428 from rat caudate putamen
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 477.64, ALogP 6.52, HBA 3, HBD 0, PSA 9.72, QED 0.33
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: YMLWABRCWIGFAK-FGZHOGPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sSigma receptor type 2 was determined by the displacement of [3H]DTG/dextrallorphan radioligand
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 532.51, ALogP 7.44, HBA 3, HBD 0, PSA 9.72, QED 0.28
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: ORGCRESQMYXKGH-DNQXCXABSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at norepinephrine transporter using [3H]nisoxetine as radioligand from rat brain
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.53, ALogP 7.16, HBA 3, HBD 0, PSA 9.72, QED 0.31
Compound (SMILES): COC(=O)C1C(c2ccc(F)cc2)CC2C[C@@H](O)C1N2C
InChIKey: BUQAUHAWFXKDNS-IOCOHYSWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 293.34, ALogP 1.54, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: BIIOOWPFSOAZSO-PSXOHVDKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity of the receptor corticotropin releasing factor receptor with peptidic agonists
Measurement: Ki = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 4696.32
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: SOHLANGNFXOOEF-UVTDQMKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.29, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCCCC2)cc1
InChIKey: YKIYMEVKKILHAK-JXAWBTAJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.39, ALogP 4.17, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCCC2)cc1
InChIKey: GPIVAXYAJQADBC-LGMDPLHJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 3.78, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(F)cc2)cc1)C(=O)O
InChIKey: SNMFWHCQPZSLEZ-WWNGRIQCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activation of human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 420.48, ALogP 5.37, HBA 3, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: BYCNZNACMLNDQF-KDJFERLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 477.56, ALogP 6.09, HBA 5, HBD 1, PSA 68.12, QED 0.27
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(O)cc1
InChIKey: PLAOAGFXNCEZMZ-LCYFTJDESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: VBZGAESQTIHMPD-BOPFTXTBSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.26, ALogP 3.78, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Oc1cc(NCCCCc2ccccc2)nc(O)n1
InChIKey: XSLOANVLFKOGRT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of anabolic activity of human thymidine phosphorylase
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 259.31, ALogP 2.32, HBA 5, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): COc1cc(CNC(=O)CCCc2ccccc2)ccc1O
InChIKey: ISHGIHUSXUJBAR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation by Fluo4-AM based assay
Measurement: EC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 299.37, ALogP 3.04, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O
InChIKey: QSQZXLYXKLWOQU-SJORKVTESA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of Neutral endopeptidase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 441.44, ALogP 0.69, HBA 6, HBD 3, PSA 136.48, QED 0.3
Compound (SMILES): Fc1ccc(N(CCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QRXKIUOQVSOXIG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from rat brain norepinephrine transporter
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 449.59, ALogP 5.74, HBA 3, HBD 0, PSA 9.72, QED 0.39
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: DVKIICSQTRTPIE-BOPFTXTBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.81, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N3CCN(C=O)CC3)cc1)C(=O)N2
InChIKey: GOJTWENDGDLCOU-AQTBWJFISA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.42, ALogP 2.77, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3cc(F)ccc32)cc1
InChIKey: LOKIDPYAWKSLHG-DHDCSXOGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.32, ALogP 3.38, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 5 mins
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: SYQIFPOSGNRRCM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.48, ALogP 7.38, HBA 1, HBD 0, PSA 17.07, QED 0.27
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N3CCOCC3)cc1)C(=O)N2
InChIKey: KBPBXFBACWNRGQ-LGMDPLHJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.39, ALogP 3.32, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccc(Br)cc43)cc2)CC1
InChIKey: BWIHZZBWTTUUMW-WQRHYEAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.29, ALogP 3.22, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)CC1
InChIKey: ZNFJBJDODKHWED-AQTBWJFISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 2.46, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): Oc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: MUGIIZXLOBYZRQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D2 in CHO cell membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 283.33, ALogP 2.44, HBA 4, HBD 3, PSA 70.17, QED 0.61
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)N(N)C(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UFJUEKAJZPTZED-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 780.86, ALogP 5.18, HBA 7, HBD 6, PSA 209.94, QED 0.03
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(C)c3ccccc32)cc1
InChIKey: TUNFCKFZFPSXAU-VBKFSLOCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 617.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 278.36, ALogP 3.27, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCCCCCCCCC(=O)C(F)(F)F
InChIKey: YXTBWTOMSMZIMA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human recombinant carboxylesterase 1 after 15 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 238.29, ALogP 4.65, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1C#Cc1ccccc1
InChIKey: MOUCZLGFFQYULK-KDJFERLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 522.56, ALogP 6, HBA 7, HBD 1, PSA 111.26, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: KHVKUGBUCSPTEF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 280.37, ALogP 5.82, HBA 1, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: NVOGZCACYSGYEQ-OALUTQOASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.43, ALogP 2.21, HBA 4, HBD 5, PSA 135.96, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O
InChIKey: NUMNJHZZSGKINB-WJDWOHSUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.47, ALogP 5.48, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2cccc(O)c2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: YPWYWKIJWOXKKV-QYZOEREBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human glycosylated C-terminal catalytic ACE domain using Cbz-Phe-His-Leu substrate by fluorogenic end point activity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.51, ALogP 1.87, HBA 6, HBD 5, PSA 127.17, QED 0.42
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)C(C)C
InChIKey: DVRJOUXWYVOMLR-IIZANFQQSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 636.86, ALogP 2.05, HBA 7, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)C1SCCCS1
InChIKey: ZKQFFTQZNAYNHR-IIZANFQQSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 713, ALogP 2.59, HBA 9, HBD 5, PSA 157.3, QED 0.15
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: JPTZDOYPNCQOTF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 816.68, ALogP 6.59, HBA 7, HBD 5, PSA 201.82, QED 0.02
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1
InChIKey: NFDNOGJHVSTSMJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 730.81, ALogP 5.72, HBA 6, HBD 5, PSA 184.5, QED 0.04
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2[nH]1
InChIKey: RZDRBCYADHCOMG-YHBQERECSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of tyrosine protein kinase receptor TIE-2 with 1 mM ATP and biotinylated lck peptide
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 579.71, ALogP 4.55, HBA 9, HBD 3, PSA 130.22, QED 0.27
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: STVKLDUINKMZFE-RQNOJGIXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 activity with 1 mM ATP and biotinylated lck peptide
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 593.74, ALogP 4.56, HBA 10, HBD 2, PSA 119.36, QED 0.29
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CS2
InChIKey: HBMANHCNJOZOFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was tested in vitro for inhibitory activity against Acetylcholinesterase in rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.35, ALogP 4.09, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): COc1ccc(CSCC(CP(=O)(O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)cc1
InChIKey: KKRBZYCHOUTMBU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 742.84, ALogP 6, HBA 7, HBD 5, PSA 172.84, QED 0.07
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: BVNHOVTUHKATJL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 730.8, ALogP 6.85, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)N(N)C(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LWTYDGJEOHWGQD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 822.94, ALogP 6.2, HBA 7, HBD 6, PSA 209.94, QED 0.02
Compound (SMILES): COc1cc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: NSEUBMXNDPFXNO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 389.84, ALogP 3.09, HBA 8, HBD 3, PSA 117.54, QED 0.59
Compound (SMILES): Sc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: IMYFITBNCNWHTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D2 in CHO cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 299.4, ALogP 3.02, HBA 4, HBD 3, PSA 49.94, QED 0.48
Compound (SMILES): Oc1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: YKNNRQLCQGQFRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D2 in CHO cell membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 317.78, ALogP 3.09, HBA 4, HBD 3, PSA 70.17, QED 0.61
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: Q44079
Assay: Inhibition of Aeromonas hydrophila beta lactamase CphA by competitive inhibition assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Sc1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: HMFWWORRYDWEDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D2 in CHO cell membranes
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 333.84, ALogP 3.67, HBA 4, HBD 3, PSA 49.94, QED 0.48
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCNC2)CCCCCC1
InChIKey: FEOKYCHGJRHIDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration against human 5-hydroxytryptamine 2A receptor in CHO cells using 8-OH-DPA radioligand
Measurement: EC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 254.38, ALogP 3.4, HBA 2, HBD 1, PSA 16.96, QED 0.76
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3ccccc3-c3ccc(C(=O)O)cc3)ccc21
InChIKey: KAGVSHRIUMYRQG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against RXR-alpha receptor
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.52, ALogP 7.07, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: FFYFBFASQTXZRA-HUNVPQJGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 703.89, ALogP 3.12, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC(C)CC
InChIKey: VDTVFWIEFFGHNK-JJWLOOSDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 655.84, ALogP 2.16, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)SCC)C1C#Cc1ccccc1
InChIKey: ZRZNQQKUQJSWCU-XTCLZLMSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 431.56, ALogP 5.63, HBA 5, HBD 1, PSA 58.89, QED 0.38
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: RIOJMNDNYHZZFM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 787.69, ALogP 6.96, HBA 5, HBD 6, PSA 187.4, QED 0.03
Compound (SMILES): C/C(=C/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCS2
InChIKey: IHZBEOZNOCNBRM-OWBHPGMISA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.47, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: RFNUTMXSNZMOSL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 718.8, ALogP 5.66, HBA 5, HBD 6, PSA 187.4, QED 0.03
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NCc1ccco1
InChIKey: STDSMFMGPYMGRQ-MEMLXQNLSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of tyrosine protein kinase receptor TIE-2 with 1 mM ATP and biotinylated lck peptide
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 516.65, ALogP 4.02, HBA 10, HBD 2, PSA 110.5, QED 0.38
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: KATXVTYZSYJWKY-AFDOQIGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 417.51, ALogP 5.57, HBA 5, HBD 1, PSA 68.12, QED 0.47
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YQEMFOGNUTYMTJ-BUAFSUBRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 694.77, ALogP 6.09, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: KOKNYEMMHABSGG-RKISWGBFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 639.8, ALogP 1.52, HBA 8, HBD 4, PSA 179.56, QED 0.23