lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2
InChIKey: HKDAECHYHSQLRG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 292.79, ALogP 3.62, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S
InChIKey: ZHNBFYMZDUSWSL-OWBHPGMISA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 416.57, ALogP 2.93, HBA 7, HBD 1, PSA 77.92, QED 0.45
Compound (SMILES): Cc1ccc(Cn2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
InChIKey: ODVUAHLXSDZCOK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 345.41, ALogP 2.7, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): COc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: XMFWHLZTTUUQHL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 262.33, ALogP 2.79, HBA 5, HBD 1, PSA 55.24, QED 0.68
Compound (SMILES): CCCCCCOc1ccc(C(CC(=O)O)C(N)=O)cc1
InChIKey: RRXQHLQCQYPPMF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 293.36, ALogP 2.69, HBA 3, HBD 2, PSA 89.62, QED 0.65
Compound (SMILES): COC(=O)c1ccc(CSc2nc(O)c3c(-c4cccs4)csc3n2)o1
InChIKey: HLLDDDNIWYZZJY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 404.49, ALogP 4.8, HBA 9, HBD 1, PSA 85.45, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: MOFHEJYRFDDJMD-RNUUNTDPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.45, ALogP 0.84, HBA 8, HBD 0, PSA 108.44, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(C)=O
InChIKey: MOSNISIZWMRDTO-BQBZGAKWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 212.21, ALogP 0.46, HBA 4, HBD 0, PSA 95.37, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: QPFMXZZJEFJTTA-YTDWTQRBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 360.37, ALogP 2.17, HBA 6, HBD 0, PSA 113.83, QED 0.25
Compound (SMILES): COC(=O)[C@@H]1C[C@H](N)CN1C(C)=O
InChIKey: MSYDJEJTQXSRBR-BQBZGAKWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 186.21, ALogP -0.89, HBA 4, HBD 1, PSA 72.63, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@H](N)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: WBUKRDOSNJTSTC-YTDWTQRBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 334.37, ALogP 0.82, HBA 6, HBD 1, PSA 91.09, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@H](N)CN1C(=O)CCc1ccc(OC)c(OC)c1
InChIKey: DXYYQAQGIUPDKU-STQMWFEESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 336.39, ALogP 0.74, HBA 6, HBD 1, PSA 91.09, QED 0.77
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cccc2ccccc12
InChIKey: SDOFUWGGNPWURO-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 392.46, ALogP 5.05, HBA 4, HBD 1, PSA 76.11, QED 0.66
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc2ccccc2c1
InChIKey: PJWXRSJKBBPSHZ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 392.46, ALogP 5.05, HBA 4, HBD 1, PSA 76.11, QED 0.66
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc(-c2ccccc2)cc1
InChIKey: QRUXZHSOAGNMMU-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 418.5, ALogP 5.56, HBA 4, HBD 1, PSA 76.11, QED 0.6
Compound (SMILES): COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)ccc1OCc1c(F)cccc1Cl
InChIKey: TXIMXXRGVHGWDT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 530.98, ALogP 6.28, HBA 6, HBD 1, PSA 94.57, QED 0.4
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: QSEJUFNTTKWQER-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.87, ALogP 5.01, HBA 2, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: MHXWKBQZKBYQFQ-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.31, ALogP 5.67, HBA 2, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1F
InChIKey: CBWXWWZGSKPBOX-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.86, ALogP 5.15, HBA 2, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1NC(=O)N1CCC[C@@H]1C(=O)N(C)Cc1ccc(Cl)cc1
InChIKey: VGKHYFSWFRIGOW-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.89, ALogP 5.32, HBA 2, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)no2)c(OC)c1
InChIKey: VNLYWXSBBWPODL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 3.42, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): Cc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1
InChIKey: MZWKUYWUBBRDEQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 254.26, ALogP 3.85, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3F)n2)cc1
InChIKey: DANKTKKLNXAGKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.26, ALogP 3.55, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): COc1ccccc1-c1noc(-c2ccccc2)n1
InChIKey: QCTWQSIGJANDRV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccccc1-c1noc(-c2ccncc2)n1
InChIKey: POMSYFVYQLTSBL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): c1coc(-c2nc(-c3ccncc3)no2)c1
InChIKey: FEDNOYAGHHUWBI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): COc1ccccc1-c1nc(-c2ccc(N(C)C)cc2)no1
InChIKey: OICVEUMKDACCNQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 295.34, ALogP 3.48, HBA 5, HBD 0, PSA 51.39, QED 0.74
Compound (SMILES): O=C1NC(=O)C2C3c4ccccc4C(c4ccc(Cl)cc43)C12
InChIKey: UKJJKBLWMYINRP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Mus musculus
UniProt: Q01815
Assay: Inhibition of mouse brain L-type Cav1.2 channel by radioligand binding assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 309.75, ALogP 2.82, HBA 2, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): O=C1NC(=O)C2C3c4ccccc4C(c4ccccc43)C12
InChIKey: IWCDJJOTDGAXEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 2.17, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)c[nH]3)c2)cc1
InChIKey: LQKJZECPLMTFEG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.45, ALogP 4.78, HBA 5, HBD 3, PSA 91.93, QED 0.43
Compound (SMILES): COc1cc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)c[nH]3)c2)cc(OC)c1OC
InChIKey: NKOCLDBNQOJITE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 4.8, HBA 7, HBD 3, PSA 110.39, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: WGVUYCIHJGHBLJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.43, ALogP 4.68, HBA 6, HBD 3, PSA 125.84, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: ZPFPYBQNDGANTR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.87, ALogP 5.43, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(N)=S)cc(OC)c1OC
InChIKey: DMATYSZHGOMQEH-AWNIVKPZSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 269.33, ALogP 0.88, HBA 5, HBD 2, PSA 78.1, QED 0.47
Compound (SMILES): CCC(=O)N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: HOBWTDDVUCBMFK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 278.36, ALogP 3.77, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)CN1C(C)=O
InChIKey: VUVYONMDCKIQRI-STQMWFEESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 290.32, ALogP 0.58, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(Cl)cc2)CN1C(C)=O
InChIKey: NAMIVVVXZIEDQD-STQMWFEESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 324.76, ALogP 1.23, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(Br)cc2)CN1C(C)=O
InChIKey: BXZPATRZAYGZQD-STQMWFEESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 369.21, ALogP 1.34, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(C)=O
InChIKey: GWMUMTFKARYGPQ-AAEUAGOBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 335.32, ALogP 0.49, HBA 6, HBD 1, PSA 118.85, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)CN1C(C)=O
InChIKey: OUMSFTNGCOEURQ-STQMWFEESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.4, ALogP 0.6, HBA 7, HBD 1, PSA 103.4, QED 0.72
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2cccnc2)CN1C(C)=O
InChIKey: CWNWOKPLGFDZMG-RYUDHWBXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.31, ALogP -0.03, HBA 5, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): CC(=O)N1C[C@@H](NC(=O)/C=C/c2ccccc2)C[C@H]1C(=O)NO
InChIKey: ZXIFZTOARITQIS-SWICKSTGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 317.35, ALogP 0.31, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): COc1ccc(CCC(=O)N2C[C@@H](NC(=O)c3cccnc3)C[C@H]2C(=O)NO)cc1OC
InChIKey: KITOUJSPQKANAY-IRXDYDNUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.47, ALogP 0.94, HBA 7, HBD 3, PSA 130.09, QED 0.41
Compound (SMILES): COc1ccc(CCC(=O)N2C[C@@H](NC(=O)/C=C/c3ccccc3)C[C@H]2C(=O)NO)cc1OC
InChIKey: XOPFIARROALHID-UNERYHBUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.52, ALogP 1.94, HBA 6, HBD 3, PSA 117.2, QED 0.29
Compound (SMILES): COc1cc(C(=O)N[C@H]2C[C@@H](C(=O)O)N(C(C)=O)C2)cc(OC)c1OC
InChIKey: SMSVBYMJAZEGBX-RYUDHWBXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.37, ALogP 0.52, HBA 6, HBD 2, PSA 114.4, QED 0.75
Compound (SMILES): COC(=O)CNC(=O)[C@@H]1C[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)CN1C(C)=O
InChIKey: VOISKJXADUZZFZ-KBPBESRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.45, ALogP -0.28, HBA 8, HBD 2, PSA 132.5, QED 0.53
Compound (SMILES): Cc1n[nH]c2cccc(Oc3cc(C#N)cc(C#N)c3)c12
InChIKey: BXHPUNFRXKKZLS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 274.28, ALogP 3.41, HBA 4, HBD 1, PSA 85.49, QED 0.78
Compound (SMILES): CCc1n[nH]c2cccc(Oc3cc(C#N)cc(C#N)c3)c12
InChIKey: GROQCVFQGPGUER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 288.31, ALogP 3.66, HBA 4, HBD 1, PSA 85.49, QED 0.8
Compound (SMILES): CNCc1n[nH]c2cccc(Oc3cc(C#N)cc(C#N)c3)c12
InChIKey: GRLLIRKDPSDACJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.33, ALogP 2.82, HBA 5, HBD 2, PSA 97.52, QED 0.77
Compound (SMILES): COCc1n[nH]c2cccc(Oc3cc(C#N)cc(C#N)c3)c12
InChIKey: BNHHWVFPRYHZTA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 304.31, ALogP 3.24, HBA 5, HBD 1, PSA 94.72, QED 0.8
Compound (SMILES): Cc1n[nH]c2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c12
InChIKey: VXGYYFMKSYJDOH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.73, ALogP 4.06, HBA 4, HBD 1, PSA 85.49, QED 0.77
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2Cl)C3)cc1
InChIKey: KDNNKGOGBWGZFU-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 406.87, ALogP 4.56, HBA 5, HBD 1, PSA 85.34, QED 0.81
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)cc1
InChIKey: LCDIUIWMRAIVNG-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 432.48, ALogP 3.92, HBA 7, HBD 1, PSA 103.8, QED 0.76
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1
InChIKey: YBMGNDPBARCLFT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 422.48, ALogP 5.06, HBA 5, HBD 1, PSA 85.34, QED 0.64
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccco3)C2)C1c1ccccc1
InChIKey: TZHOXPGRQKCHJW-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 332.36, ALogP 3.49, HBA 5, HBD 1, PSA 89.25, QED 0.91
Compound (SMILES): Cc1cc(C(F)(F)F)cc(C)c1NC(=O)N1CCC[C@@H]1C(=O)N(C)Cc1ccc(Cl)cc1
InChIKey: QUODBAMVWAHQGL-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.92, ALogP 5.63, HBA 2, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1CCCCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: IRJXRYRNNJVUIZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 453.89, ALogP 5.4, HBA 2, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: IVZVJHKTPLQQLA-QGZVFWFLSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.84, ALogP 4.62, HBA 2, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)[C@@H]1CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: QSEJUFNTTKWQER-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 439.87, ALogP 5.01, HBA 2, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2ccncc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: FYOSYDULSRCSNA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 370.42, ALogP 4.17, HBA 5, HBD 3, PSA 95.59, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N)cc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: RGUKLBRRWMZXQX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 4.36, HBA 5, HBD 4, PSA 108.72, QED 0.38
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(Nc2nc(-c3cccnc3)c[nH]2)c1
InChIKey: KJBQDKWAFOVXMX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.43, ALogP 4.78, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(Nc3nc(-c4cccnc4)c[nH]3)c2)c1
InChIKey: RXNJNCJKYXUTGK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.43, ALogP 4.78, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cccnc4)c[nH]3)c2)cc1
InChIKey: GPYPGGOBTAEZTK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.43, ALogP 4.78, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: RNIPSPODSCRMSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.8, ALogP 4.43, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(F)cc1
InChIKey: HBSKJUIYDCEXCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 296.35, ALogP 3.91, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(C)cc1
InChIKey: BWLFWOLXVIYAKY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 292.38, ALogP 4.08, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(OC)cc1
InChIKey: UUFYFLSFNOPPKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 308.38, ALogP 3.78, HBA 3, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1
InChIKey: LRLOJPFTHBSIPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.8, ALogP 4.43, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(Cl)cc1
InChIKey: DRIJYOJIDRJOIY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.25, ALogP 5.08, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)N2C[C@@H](NC(=O)c3cccnc3)C[C@H]2C(=O)NO)cc1OC
InChIKey: AKOSAZUQCGCWJD-IWDGFTLQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.46, ALogP 1.02, HBA 7, HBD 3, PSA 130.09, QED 0.33
Compound (SMILES): Oc1cccc(CNCCC=C(c2ccccc2)c2ccccc2)c1
InChIKey: OXXMHBHCRXLDSD-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of [3H]GABA uptake at mouse GAT4 expressed in HEK cells
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 329.44, ALogP 5, HBA 2, HBD 2, PSA 32.26, QED 0.6
Compound (SMILES): COc1ccc(CNCCC=C(c2ccccc2)c2ccccc2)cc1O
InChIKey: WEZXNINTRZYZHE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 359.47, ALogP 5.01, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): Oc1ccccc1CNCCC(c1ccccc1)c1ccccc1
InChIKey: ZMXFPFXKJCTLTM-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of [3H]GABA uptake at mouse GAT4 expressed in HEK cells
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.43, ALogP 4.7, HBA 2, HBD 2, PSA 32.26, QED 0.62
Compound (SMILES): Oc1cccc(CNCCC(c2ccccc2)c2ccccc2)c1
InChIKey: KPMRPOZRUMKOJS-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK cells
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 317.43, ALogP 4.7, HBA 2, HBD 2, PSA 32.26, QED 0.62
Compound (SMILES): Cc1n[nH]c2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12
InChIKey: JYAHFMKZJRVTDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 292.27, ALogP 3.55, HBA 4, HBD 1, PSA 85.49, QED 0.78
Compound (SMILES): CCc1n[nH]c2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12
InChIKey: SXPOHHRAMKMEHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 306.3, ALogP 3.8, HBA 4, HBD 1, PSA 85.49, QED 0.8
Compound (SMILES): Cc1n[nH]c2c(CO)ccc(Oc3cc(C#N)cc(C#N)c3)c12
InChIKey: GYIOHTJWSJFTCV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 304.31, ALogP 2.9, HBA 5, HBD 2, PSA 105.72, QED 0.77
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccco2)C3)cc1OC(=O)N1CCOCC1
InChIKey: RIOQOZJDLKYMQC-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 491.5, ALogP 3.33, HBA 9, HBD 1, PSA 137.25, QED 0.68
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KXTNVIDEZYPXDD-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 393.42, ALogP 3.86, HBA 7, HBD 1, PSA 119.25, QED 0.62
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cccnc1
InChIKey: BPSSRMKDODSXFM-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 343.39, ALogP 3.29, HBA 5, HBD 1, PSA 89, QED 0.9
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1c[nH]c2ccccc12
InChIKey: WDWSRUMPOOAPMB-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 4.38, HBA 4, HBD 2, PSA 91.9, QED 0.69
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl
InChIKey: UWJVRSIGHHSDSJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulator activity in human wild type A3AR receptor stably expressed in human HEK293 cell membrane assessed as inhibition of radioligand [125I]-ABOPX orthosteric binding incubated for 18 hrs in presence of PSB603 by equilibrium radioligand binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.34, ALogP 7.21, HBA 3, HBD 2, PSA 53.6, QED 0.37
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ACWHBXMNFZBKMU-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 574.76, ALogP 1.67, HBA 10, HBD 4, PSA 143.65, QED 0.26
Compound (SMILES): O=c1[nH]cnc2c(CN(CCO)C(CO)CO)c[nH]c12
InChIKey: KNDXZJHKOLSSIH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 282.3, ALogP -1.6, HBA 6, HBD 5, PSA 125.47, QED 0.42
Compound (SMILES): O=c1[nH]cnc2c(CNC[C@@H](O)CO)c[nH]c12
InChIKey: IJHZSCKDZFXYFB-SSDOTTSWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 238.25, ALogP -1.31, HBA 5, HBD 5, PSA 114.03, QED 0.44
Compound (SMILES): Nc1nc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1
InChIKey: GSPTUGDLYPMLCQ-SFYZADRCSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human His-tagged PNP assessed as inhibitor constant for enzyme-inhibitor complex formation by measuring reduction in uric acid formation by spectrophotometric method
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 279.3, ALogP -1.38, HBA 6, HBD 5, PSA 131.26, QED 0.47
Compound (SMILES): CC(C)(C#N)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3cn4ccccc4n3)C(=O)O2)cc1F
InChIKey: XVWAACALGSGHOT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 501.6, ALogP 6.14, HBA 6, HBD 1, PSA 87.62, QED 0.39
Compound (SMILES): COc1cccc(CC2=C(O)CC(CCc3ccc(C(C)(C)C#N)c(F)c3)(C3CCCC3)OC2=O)c1
InChIKey: DPMLQWUFLCUGBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 491.6, ALogP 6.5, HBA 5, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): CCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F
InChIKey: WPYAWZXOAVVWRH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 559.69, ALogP 6.32, HBA 8, HBD 1, PSA 113.4, QED 0.31
Compound (SMILES): COc1cc2ncnc(-c3c[nH]c4ccc(Br)cc34)c2cc1OC
InChIKey: MWBJNWJINFGNLQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase activity
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 384.23, ALogP 4.56, HBA 4, HBD 1, PSA 60.03, QED 0.56
Compound (SMILES): COc1cc2ncnc(-c3c[nH]c4cc(F)c(Cl)cc34)c2cc1OC
InChIKey: CKNICHHQTFEWGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase activity
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 357.77, ALogP 4.59, HBA 4, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nc(-c5cccnc5)c[nH]4)c3)cc2)CC1
InChIKey: KZYJNUNLHGAVQH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 467.58, ALogP 4.22, HBA 6, HBD 3, PSA 89.18, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)c[nH]3)c2)c1
InChIKey: ARYPTQHOZWFSFI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 383.46, ALogP 5.08, HBA 4, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): CCc1ccc(NC(=O)c2ccccc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: RVMRDDULSKUOQQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 383.46, ALogP 5.03, HBA 4, HBD 3, PSA 82.7, QED 0.44
Compound (SMILES): CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1
InChIKey: QIGVYXWNDIFSOI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 330.79, ALogP 4.57, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(C)cc1
InChIKey: OIWASXVAEWLAKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 326.83, ALogP 4.74, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(OC)cc1
InChIKey: ACAVXDBUABGPBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.83, ALogP 4.44, HBA 3, HBD 0, PSA 41.9, QED 0.82
Compound (SMILES): CCC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccccc1
InChIKey: GIVLSAXTTOAZDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 296.35, ALogP 3.91, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CCC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(Cl)cc1
InChIKey: UGBVKFVGFGVNCF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.79, ALogP 4.57, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): CCC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(F)cc1
InChIKey: JKJWOXRSNWETGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.33, ALogP 4.05, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): COc1ccc(C(OCCNCc2ccccc2O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: ANIYXLFRLIXJHK-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 499.61, ALogP 5.52, HBA 6, HBD 2, PSA 69.18, QED 0.2
Compound (SMILES): COc1ccc(C(OCCNCc2cccc(O)c2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: XUSDGUGFYGXGBU-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK cells
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 499.61, ALogP 5.52, HBA 6, HBD 2, PSA 69.18, QED 0.2
Compound (SMILES): COc1ccc(C(OCCNCc2ccc(OC)c(O)c2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: ABXMUSSRHPUIJT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 529.63, ALogP 5.52, HBA 7, HBD 2, PSA 78.41, QED 0.17
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: MCVFKNHXPZRVBQ-VLIAUNLRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 338.41, ALogP 2.74, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)ssc2=S)cc1
InChIKey: BGIQYKQEVPQNNH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.54, ALogP 5.28, HBA 5, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): Cc1ccc(-c2ssc(=S)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: AQBUVHORPKBIAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 378.57, ALogP 5.59, HBA 5, HBD 0, PSA 34.14, QED 0.44
Compound (SMILES): Oc1ccc(-c2ssc(=S)c2-c2ccc(O)cc2)cc1
InChIKey: JFWRDBBCXQILNY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.44, ALogP 5.28, HBA 5, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ssc(=O)c2-c2ccccc2)cc1
InChIKey: BRKACCZUYVTYIY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.47, ALogP 3.91, HBA 5, HBD 0, PSA 51.21, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(Cl)cc3)ssc2=O)cc1
InChIKey: CUFDVUQUYHTZLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.85, ALogP 5.47, HBA 3, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Cc1ccc(-c2ssc(=O)c2-c2ccc(Cl)cc2)cc1
InChIKey: NLGIFTIQVVCDPR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.85, ALogP 5.47, HBA 3, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): O=c1ccsn1-c1ccccn1
InChIKey: LDQGZDZYAMGIRK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST-fused recombinant HAT PCAF expressed in Escherichia coli by filter assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 178.22, ALogP 1.29, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): [N-]=[N+]=NCc1cc(=O)n(-c2ccccc2)s1
InChIKey: QTEUWDORXPSOTI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST-fused recombinant HAT PCAF expressed in Escherichia coli by filter assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 232.27, ALogP 2.71, HBA 4, HBD 0, PSA 70.76, QED 0.46
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2)s1
InChIKey: HDZOSEIWORKVCL-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 191.25, ALogP 2.21, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2)sn1-c1ccccc1
InChIKey: XCVACVOQHCBPPN-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 253.33, ALogP 3.57, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): Cc1csn(-c2ccccc2)c1=O
InChIKey: JBRHASWPOSQUHS-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST-fused recombinant HAT PCAF expressed in Escherichia coli by filter assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 191.25, ALogP 2.21, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): [N-]=[N+]=NCc1csn(-c2ccccc2)c1=O
InChIKey: PCXKEQLWIKTHCG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST-fused recombinant HAT PCAF expressed in Escherichia coli by filter assay
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 232.27, ALogP 2.71, HBA 4, HBD 0, PSA 70.76, QED 0.46
Compound (SMILES): C=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: QTECWEWNSUDGNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 485.95, ALogP 3.63, HBA 7, HBD 1, PSA 89.47, QED 0.37
Compound (SMILES): C=CC(=O)N(C)c1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: VXEXAYDHCLMXFS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.97, ALogP 3.66, HBA 7, HBD 0, PSA 80.68, QED 0.33