lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C(c1ccc(Br)cc1)N1CCOCC1
InChIKey: ODPCYSHKSFQFRK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of Homo sapiens (human) recombinant monoacylglycerol lipase assessed as inhibition of [3H]-2-oleolylglycerol hydrolysis after 10 min by liquid scintillation counting
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 286.19, ALogP 2.46, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Oc1ccccc1C(=S)N1CCOCC1
InChIKey: PNUFSDJAVWXYTK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of Homo sapiens (human) recombinant monoacylglycerol lipase assessed as inhibition of [3H]-2-oleolylglycerol hydrolysis after 10 min by liquid scintillation counting
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 223.3, ALogP 1.4, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cccc(C(=S)N2CCOCC2)c1
InChIKey: XAFOXMYZPFBAJQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of Homo sapiens (human) recombinant monoacylglycerol lipase assessed as inhibition of [3H]-2-oleolylglycerol hydrolysis after 10 min by liquid scintillation counting
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 252.29, ALogP 1.6, HBA 4, HBD 0, PSA 55.61, QED 0.45
Compound (SMILES): S=C(Cc1ccccc1Cl)N1CCOCC1
InChIKey: IVTBCCXBJKZXOS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of Homo sapiens (human) recombinant monoacylglycerol lipase assessed as inhibition of [3H]-2-oleolylglycerol hydrolysis after 10 min by liquid scintillation counting
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 255.77, ALogP 2.54, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccc(F)cc1
InChIKey: QGQWDKNUYHKGDD-QGMBQPNBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.14, ALogP 3.9, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): O=C1OC(c2ccccc2)C(Br)=C1O
InChIKey: OLRQMIGHRMHOLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.07, ALogP 2.45, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)C(Br)=C1O
InChIKey: USEFYQZCXYNZKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.51, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C1OC(=O)C(O)=C1Br
InChIKey: PYOOZLCBWNCESW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.18, ALogP 3.25, HBA 5, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): O=C1OC(c2cn(-c3ccccc3)nc2-c2ccccc2)C(Br)=C1O
InChIKey: AHAZFWOFYHSMMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.23, ALogP 4.3, HBA 5, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](Cc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PECNJJVDRYCPNG-UQHUKLANSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 530.84, ALogP 9.73, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](Cc6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BDQAKTKBOAXNHH-TYLLEQMUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 574.85, ALogP 9.43, HBA 2, HBD 2, PSA 74.6, QED 0.35
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: OBQZFTRIINNEEB-IFHYFVHASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 794.13, ALogP 11.44, HBA 4, HBD 3, PSA 112.93, QED 0.14
Compound (SMILES): COc1ccc(CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)cc1OC
InChIKey: LDOULNWSAGCGEJ-NHKCZJEVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 677.97, ALogP 8.37, HBA 5, HBD 3, PSA 105.09, QED 0.24
Compound (SMILES): COc1cc(CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)cc(OC)c1
InChIKey: WCDUYPHCTYFPFV-WSDLEVPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 677.97, ALogP 8.37, HBA 5, HBD 3, PSA 105.09, QED 0.24
Compound (SMILES): Cc1ccccc1CC(NC(=O)C[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: UDOBAJKNMKKVRZ-XJVQAEGPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 631.94, ALogP 8.66, HBA 3, HBD 3, PSA 86.63, QED 0.27
Compound (SMILES): Cc1ccc(CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)cc1
InChIKey: FQVPNGKYWPHCTI-XJVQAEGPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 631.94, ALogP 8.66, HBA 3, HBD 3, PSA 86.63, QED 0.27
Compound (SMILES): COc1ccccc1CC(NC(=O)C[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: QBYQVNXSYQXXDW-QSWGXZOWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 647.94, ALogP 8.36, HBA 4, HBD 3, PSA 95.86, QED 0.26
Compound (SMILES): COc1cccc(CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)c1
InChIKey: YYONAJZFXAWGOP-XJVQAEGPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 647.94, ALogP 8.36, HBA 4, HBD 3, PSA 95.86, QED 0.26
Compound (SMILES): COc1ccc(CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)cc1
InChIKey: OUBDUKXSQBAOIO-XJVQAEGPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 647.94, ALogP 8.36, HBA 4, HBD 3, PSA 95.86, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(CC(=O)NC(Cc3ccc4c(c3)OCO4)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LBZICMOLAINVTD-UCVRBHPASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 661.92, ALogP 8.08, HBA 5, HBD 3, PSA 105.09, QED 0.27
Compound (SMILES): COc1cccc(CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)c1OC
InChIKey: FPCXXTKEFJECEL-MIPWWTKHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 677.97, ALogP 8.37, HBA 5, HBD 3, PSA 105.09, QED 0.24
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCCCCCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PJAWTUFCVKGYOD-ZVAGFZNZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 669.04, ALogP 11.07, HBA 4, HBD 2, PSA 83.83, QED 0.11
Compound (SMILES): O=C(COc1cccc2ccccc12)N/N=C/C=C/c1ccccc1
InChIKey: UAEARJXPLUNAQI-AWFLEDEYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.39, ALogP 4.03, HBA 3, HBD 1, PSA 50.69, QED 0.55
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccccc2)cc1-c1ccccc1
InChIKey: YIPHRJJRJSKOFJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 302.37, ALogP 4.96, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KFBGAZDIDRRYQQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate incubated for 45 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 448.63, ALogP 5.08, HBA 3, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIKey: NEWRHJWDQQDMSN-BJMVGYQFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 283.33, ALogP 3.06, HBA 4, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): CC1(C)CC[C@]2(CC(=O)NC(Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YSNVQCLRFXMCCM-WGLDCMSFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 617.92, ALogP 8.35, HBA 3, HBD 3, PSA 86.63, QED 0.28
Compound (SMILES): CC1(C)CC[C@]2(CC(=O)NC(Cc3cnc[nH]3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QXVCUMULLUFMAE-VWYSZLBRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 607.88, ALogP 7.07, HBA 4, HBD 4, PSA 115.31, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(CC(=O)NC(CC3=CCc4ccccc43)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QLFNUGWFIFJKEF-KYPZWJCESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 655.96, ALogP 9.14, HBA 3, HBD 3, PSA 86.63, QED 0.27
Compound (SMILES): CSCCC(NC(=O)C[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: KJDXPQJXTAUKNR-MBXCYCCJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 601.94, ALogP 7.86, HBA 4, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(CC(=O)NC(Cc3ccccc3Cl)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: JLBRMINLIBENFJ-FCKNSCDZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 652.36, ALogP 9, HBA 3, HBD 3, PSA 86.63, QED 0.27
Compound (SMILES): CC1(C)CC[C@]2(CC(=O)NC(Cc3cccc(Cl)c3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LTRYLUWOOZHGTA-WGLDCMSFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 652.36, ALogP 9, HBA 3, HBD 3, PSA 86.63, QED 0.27
Compound (SMILES): CC1(C)CC[C@]2(CC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XVASFSUFISWOJD-WGLDCMSFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 652.36, ALogP 9, HBA 3, HBD 3, PSA 86.63, QED 0.27
Compound (SMILES): CC1(C)CC[C@]2(CC(=O)NC(Cc3ccc(F)cc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LKMMRCJQXIHUGE-WGLDCMSFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 635.91, ALogP 8.49, HBA 3, HBD 3, PSA 86.63, QED 0.27
Compound (SMILES): CC1(C)CC[C@]2(CC(=O)NC(Cc3ccc([N+](=O)[O-])cc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: OULNIKZBAYUULR-WGLDCMSFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 662.91, ALogP 8.26, HBA 5, HBD 3, PSA 129.77, QED 0.15
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: IXRWIVCRDRGLKF-FBXMHRQLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 528.77, ALogP 7.17, HBA 4, HBD 2, PSA 83.83, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LMWOHFRJBVLSGA-XPWYKWPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 556.83, ALogP 7.95, HBA 4, HBD 2, PSA 83.83, QED 0.2
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BFUCYIMRBCJHDD-RRLKWQEHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 584.88, ALogP 8.73, HBA 4, HBD 2, PSA 83.83, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: HSWPKGWNSMQBRD-IRILJHRSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 612.94, ALogP 9.51, HBA 4, HBD 2, PSA 83.83, QED 0.15
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCCCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WWHJCGNAVLGRQA-DRSVJKCWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 640.99, ALogP 10.29, HBA 4, HBD 2, PSA 83.83, QED 0.13
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NC(Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FYVHPADZKHBHBV-VBXAMQMISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 603.89, ALogP 7.96, HBA 3, HBD 3, PSA 86.63, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NC(CCC(=O)O)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BOBKRMCZDBZVBN-ROAICNSPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 16350.01 nM (pChEMBL 4.789999961853027)
Descriptors: MW 585.83, ALogP 6.58, HBA 4, HBD 4, PSA 123.93, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(N2CCOCC2)cc1
InChIKey: LDOJSLUMVHEGBG-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 293.37, ALogP 3.42, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2c2ccccc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: LPFCOYZGEBWSFM-XHPQRKPJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 514.63, ALogP 5.67, HBA 6, HBD 0, PSA 84.74, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IHBVMUCQCZEAPW-JFAIZOFHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 626.52, ALogP 1.14, HBA 15, HBD 9, PSA 257.04, QED 0.08
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(N)=O)cc1
InChIKey: KBVPHVCPUVDXOQ-GOSISDBHSA-N
Target: Platelet glycoprotein VI (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCN6
Assay: Antagonist activity at GP6 receptor in human platelet rich plasma assessed as inhibition of CVX-induced platelet aggregation preincubated for 5 mins followed by CVX addition measured after 5 mins by turbidimetric method
Measurement: IC50 = 86800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 385.45, ALogP 1.78, HBA 4, HBD 2, PSA 105.49, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(N)=O)cc1
InChIKey: KBVPHVCPUVDXOQ-SFHVURJKSA-N
Target: Platelet glycoprotein VI (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCN6
Assay: Antagonist activity at GP6 receptor in human platelet rich plasma assessed as inhibition of CVX-induced platelet aggregation preincubated for 5 mins followed by CVX addition measured after 5 mins by turbidimetric method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.45, ALogP 1.78, HBA 4, HBD 2, PSA 105.49, QED 0.71
Compound (SMILES): Nc1ccccc1C(=O)Nc1cccc(Cl)c1
InChIKey: PODFNAVRZPMCEM-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Inhibition of D5D in Sprague-Dawley rat liver microsomes using [14C]DGLA as substrate preincubated for 5 mins measured after 120 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 246.7, ALogP 3.17, HBA 2, HBD 2, PSA 55.12, QED 0.8
Compound (SMILES): Nc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: QRNJDQFLQROCKF-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 264.69, ALogP 3.31, HBA 2, HBD 2, PSA 55.12, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VQGSMNYIKPJMGJ-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 14996.85 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.37, ALogP -0.04, HBA 11, HBD 4, PSA 168.69, QED 0.32
Compound (SMILES): N#Cc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: IREPDRNDMVFTIH-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8298.51 nM (pChEMBL 5.079999923706055)
Descriptors: MW 382.38, ALogP -0.08, HBA 10, HBD 4, PSA 149.34, QED 0.48
Compound (SMILES): CC(C)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: WEAPXEKZBCGKQJ-WVSUBDOOSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 21978.6 nM (pChEMBL 4.659999847412109)
Descriptors: MW 399.45, ALogP 1.17, HBA 9, HBD 4, PSA 125.55, QED 0.49
Compound (SMILES): C=Cc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: RXPOPLFBFNNRKK-NVQRDWNXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 26181.83 nM (pChEMBL 4.579999923706055)
Descriptors: MW 383.41, ALogP 0.69, HBA 9, HBD 4, PSA 125.55, QED 0.49
Compound (SMILES): N#Cc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(Cl)c1
InChIKey: GMEPWUIMDNYADA-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 10399.2 nM (pChEMBL 4.980000019073486)
Descriptors: MW 416.83, ALogP 0.57, HBA 10, HBD 4, PSA 149.34, QED 0.47
Compound (SMILES): COc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(F)c1
InChIKey: RJOQSHQIDHXUMC-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 9506.05 nM (pChEMBL 5.019999980926514)
Descriptors: MW 405.39, ALogP 0.2, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): CC(=O)Oc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: UGVPQNXPRGYIOC-NVQRDWNXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 14996.85 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.46, ALogP 0.66, HBA 11, HBD 3, PSA 139.82, QED 0.22
Compound (SMILES): O=C(O)c1cc(C2CC2)cnc1Nc1c(F)cc(-c2ccccc2Cl)cc1F
InChIKey: ZKRHRLQUCOCOEJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.81, ALogP 6, HBA 3, HBD 2, PSA 62.22, QED 0.55
Compound (SMILES): Cc1c(-c2cccc(OC(F)(F)F)c2)cc(F)c(Nc2ncccc2C(=O)O)c1F
InChIKey: JLVQWSZSBVNIIE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 5.998 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.33, ALogP 5.68, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2Cl)cc(F)c(Nc2ncccc2C(=O)O)c1F
InChIKey: YGWJPXJALBJJAN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 3.999 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.77, ALogP 5.43, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): O=C(O)c1cc(Cl)cnc1Nc1c(F)cc(-c2ccccc2)cc1F
InChIKey: SDPBFKBYZUOGDA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 7.998 nM (pChEMBL 8.100000381469727)
Descriptors: MW 360.75, ALogP 5.12, HBA 3, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCc2csc(Br)c2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: IBJXWYRYKWAECD-UQQQWYQISA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 627.61, ALogP 6.53, HBA 7, HBD 0, PSA 84.74, QED 0.12
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CSCC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: XXSXUPLQHGFORO-CFRMEGHHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 567.74, ALogP 5.34, HBA 9, HBD 0, PSA 97.63, QED 0.17
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: VMHLNIJHJPIPKG-POHAHGRESA-N
Target: 4-hydroxy-tetrahydrodipicolinate synthase 1, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LZX6
Assay: Inhibition of Arabidopsis thaliana DHDPS1
Measurement: IC50 = 66200 nM (pChEMBL 4.179999828338623)
Descriptors: MW 293.3, ALogP 1.82, HBA 5, HBD 1, PSA 83.91, QED 0.85
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O
InChIKey: VNTWFZGOMRJLBF-XFFZJAGNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at PPARgamma (unknown origin)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.33, ALogP 3.3, HBA 5, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O
InChIKey: ZGBCAURKAZIOGO-XFFZJAGNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at PPARgamma (unknown origin)
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 336.33, ALogP 2.19, HBA 7, HBD 0, PSA 106.82, QED 0.35
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(C)cc2)C1=O
InChIKey: BIZMMICAXDMOKO-WQLSENKSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at PPARgamma (unknown origin)
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.36, ALogP 2.59, HBA 5, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OC)cc2)C1=O
InChIKey: YMCLAYSVBWFROW-WQLSENKSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at PPARgamma (unknown origin)
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 321.35, ALogP 2.29, HBA 6, HBD 0, PSA 72.91, QED 0.61
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O
InChIKey: ASCMGVNUSZSSJM-XFFZJAGNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at PPARgamma (unknown origin)
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.77, ALogP 2.94, HBA 5, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CCOC(=O)CN1C(=O)SC(Cc2ccc(F)cc2)C1=O
InChIKey: BWHOCGOMWCZJSZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at PPARgamma (unknown origin)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.33, ALogP 2, HBA 5, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): CCOC(=O)CN1C(=O)SC(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIKey: BPUZNVWHPZOTOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at PPARgamma (unknown origin)
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.34, ALogP 2.88, HBA 5, HBD 0, PSA 63.68, QED 0.75
Compound (SMILES): CCOC(=O)CN1C(=O)SC(Cc2ccc(N)cc2)C1=O
InChIKey: AHQBBBRURNEUHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at PPARgamma (unknown origin)
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.36, ALogP 1.44, HBA 6, HBD 1, PSA 89.7, QED 0.65
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O
InChIKey: MQXAKQCBYIQNQF-POHAHGRESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at PPARgamma (unknown origin)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.3, ALogP 1.6, HBA 6, HBD 1, PSA 83.91, QED 0.67
Compound (SMILES): COC(=O)CN1C(=O)SC(Cc2ccc(O)cc2)C1=O
InChIKey: RBULWEAAKVPTDT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at PPARgamma (unknown origin)
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.32, ALogP 1.17, HBA 6, HBD 1, PSA 83.91, QED 0.84
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCCBr)cc2)C1=O
InChIKey: PADUOKGJTXEALA-LCYFTJDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at PPARgamma (unknown origin)
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 414.28, ALogP 3.06, HBA 6, HBD 0, PSA 72.91, QED 0.39
Compound (SMILES): COc1cccc(-c2c(F)c(F)c(Nc3ncccc3C(=O)O)c(F)c2F)c1
InChIKey: ZVCGCHFXVUBZIC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.31, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.48
Compound (SMILES): Cc1ccccc1-c1cc(F)c(Nc2ncccc2C(=O)O)c(F)c1
InChIKey: KAKCEWONTWMNAW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 340.33, ALogP 4.78, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): CCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(F)c2)c1
InChIKey: KQEDVMAOFHJZAA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.37, ALogP 4.73, HBA 4, HBD 2, PSA 71.45, QED 0.67
Compound (SMILES): COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)cc2F)c1
InChIKey: AAUOKRAJRPXVIO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 356.33, ALogP 4.48, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): COc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(Cl)c2)c1
InChIKey: DSXJHIZIMPKRPM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.79, ALogP 4.85, HBA 4, HBD 2, PSA 71.45, QED 0.68
Compound (SMILES): O=C(O)c1cccnc1Nc1c(F)cc(-c2cccc(OC3CCC3)c2)cc1F
InChIKey: BDIWXOOWBTWXGY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 89.95 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.39, ALogP 5.4, HBA 4, HBD 2, PSA 71.45, QED 0.58
Compound (SMILES): CCOc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1
InChIKey: HHVLQUSSFINJKS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 19.01 nM (pChEMBL 7.71999979019165)
Descriptors: MW 370.36, ALogP 4.87, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1
InChIKey: OMPATGZMNFWVOH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.33, ALogP 4.48, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): CCOc1cccc(-c2ccc(Nc3cnccc3C(=O)[O-])c(F)c2)c1.[Li+]
InChIKey: NFNSXYNMPTYYKD-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 19.01 nM (pChEMBL 7.71999979019165)
Descriptors: MW 352.37, ALogP 4.73, HBA 4, HBD 2, PSA 71.45, QED 0.67
Compound (SMILES): COc1cccc(-c2ccc(Nc3cnccc3C(=O)[O-])c(OC(F)(F)F)c2)c1.[Li+]
InChIKey: RSJSPBIUPPWAFS-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.34, ALogP 5.1, HBA 5, HBD 2, PSA 80.68, QED 0.6
Compound (SMILES): O=C([O-])c1ccncc1Nc1ccc(-c2cccc(OC(F)(F)F)c2)cc1F.[Li+]
InChIKey: PRWGQNAMKAATAR-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.31, ALogP 5.23, HBA 4, HBD 2, PSA 71.45, QED 0.58
Compound (SMILES): Cc1cnc(Nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2F)c(C(=O)O)c1
InChIKey: JFCFSEXFWVNSCF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 109.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.33, ALogP 5.54, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): COc1cccc(-c2ccc(Nc3ncc(C4CC4)cc3C(=O)O)c(F)c2)c1
InChIKey: LVIDZXKWJBBXKN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 32.96 nM (pChEMBL 7.480000019073486)
Descriptors: MW 378.4, ALogP 5.22, HBA 4, HBD 2, PSA 71.45, QED 0.62
Compound (SMILES): COc1cccc(-c2cc(F)c(Nc3ncc(C)cc3C(=O)O)c(F)c2)c1
InChIKey: SYUKBSGBXBRWGY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 11.99 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.36, ALogP 4.79, HBA 4, HBD 2, PSA 71.45, QED 0.68
Compound (SMILES): COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)cc2C)c1
InChIKey: OWIXXPFYJBLGOI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 99.08 nM (pChEMBL 7)
Descriptors: MW 352.37, ALogP 4.65, HBA 4, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): CCc1cnc(Nc2c(F)cc(-c3cccc(OC)c3)cc2F)c(C(=O)O)c1
InChIKey: CKYAQBHJTNSQAU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 11.99 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.38, ALogP 5.04, HBA 4, HBD 2, PSA 71.45, QED 0.62
Compound (SMILES): CCOc1cccc(-c2cc(F)c(Nc3ncc(C4CC4)cc3C(=O)O)cc2F)c1
InChIKey: RHSZFWUKYXGXEL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 23.01 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.42, ALogP 5.74, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1F
InChIKey: KEAJNQHFGOGZID-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 52.97 nM (pChEMBL 7.28000020980835)
Descriptors: MW 374.32, ALogP 4.62, HBA 4, HBD 2, PSA 71.45, QED 0.68
Compound (SMILES): O=C(O)c1cccnc1Nc1c(F)cc(-c2cccc(OC3CC3)c2)cc1F
InChIKey: HDMKCCZQFFZZNN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 17.02 nM (pChEMBL 7.769999980926514)
Descriptors: MW 382.37, ALogP 5.01, HBA 4, HBD 2, PSA 71.45, QED 0.63
Compound (SMILES): Cc1c(-c2ccccc2)cc(F)c(Nc2ncccc2C(=O)O)c1F
InChIKey: CMKGHBBSEPWJQJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 340.33, ALogP 4.78, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): O=C(O)c1cc(C2CC2)cnc1Nc1c(F)cc(-c2cccc(OC3CC3)c2)cc1F
InChIKey: IBMBXRGWZNBNSI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 5.998 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.43, ALogP 5.89, HBA 4, HBD 2, PSA 71.45, QED 0.5
Compound (SMILES): O=C(O)c1cc(C2CC2)cnc1Nc1c(F)cc(-c2cccc(OC(F)(F)F)c2)cc1F
InChIKey: NAWYFLWJURFURZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of Homo sapiens (human) dehydroorotate dihydrogenase using 2,6-dichlorophenol-indophenol as substrate after 10 min by spectrophotometric analysis
Measurement: IC50 = 3.999 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.36, ALogP 6.24, HBA 4, HBD 2, PSA 71.45, QED 0.43
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc2c(c1)CCC2
InChIKey: DBYZLUYCEAGBJM-AYZGCVNQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 5902.01 nM (pChEMBL 5.230000019073486)
Descriptors: MW 631.69, ALogP 6.43, HBA 4, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): CCC#CCOc1ccc2ccc(=O)oc2c1
InChIKey: XFWZLFMHGVFWHA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell lysates after 1 hr by gamma counting analysis
Measurement: Ki = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 228.25, ALogP 2.59, HBA 3, HBD 0, PSA 39.44, QED 0.59
Compound (SMILES): CC(=O)OC/C=C(/C)CCC=C(C)C
InChIKey: HIGQPQRQIQDZMP-FLIBITNWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 196.29, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): CCCCCCCCCCCC(=O)N(C)Cc1cc(OC)ccc1OC
InChIKey: UACHIWHDXQKZAK-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.54, ALogP 5.58, HBA 3, HBD 0, PSA 38.77, QED 0.4
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1OC
InChIKey: IGXNMYBNXTVHOY-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 433.55, ALogP 6.07, HBA 4, HBD 0, PSA 48, QED 0.45
Compound (SMILES): CCCCCCCCc1ccc(C(=O)N(C)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: SDODLNAOPXFZAU-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 397.56, ALogP 5.88, HBA 3, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): COc1ccc(CNCc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1OC
InChIKey: DNFAPRJLWYGIBV-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 405.54, ALogP 6.08, HBA 4, HBD 1, PSA 39.72, QED 0.49
Compound (SMILES): CCCCCCCCCCCCNCc1ccc(OC)c(OC)c1
InChIKey: DBDWCNCZPNIBHS-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.53, ALogP 5.71, HBA 3, HBD 1, PSA 30.49, QED 0.42
Compound (SMILES): CCCCCCCCCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIKey: XTVZCANUWWTQCH-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 375.55, ALogP 5.51, HBA 3, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): CCCCCCCCc1ccc(C(=O)NCc2cc(OC)ccc2OC)cc1
InChIKey: WAPMQBYZVFEEMR-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.53, ALogP 5.54, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CCCCCCCCCCCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: OEEILEFWAOHNIS-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 333.47, ALogP 4.95, HBA 3, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): CCCCCCCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
InChIKey: HNGCRIQQVSFLMJ-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.52, ALogP 5.95, HBA 3, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): CCCCCCCCCCC(=O)NCCc1ccc(OC)c(OC)c1
InChIKey: RTCHPEMJGHVGCN-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 349.52, ALogP 4.89, HBA 3, HBD 1, PSA 47.56, QED 0.49