lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N(C)C)cc1)n2CCO
InChIKey: DGJWFIOKCCVGQF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant C-terminal His-tagged SIRT2 (13 to 319) after 45 mins by fluorescence assay
Measurement: IC50 = 45120 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.42, ALogP 2.94, HBA 6, HBD 1, PSA 67.59, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCCCC3)cc1)n2CCO
InChIKey: PQQQPAYMBCNDDQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant C-terminal His-tagged SIRT2 (13 to 319) after 45 mins by fluorescence assay
Measurement: IC50 = 60340 nM (pChEMBL 4.21999979019165)
Descriptors: MW 393.49, ALogP 3.86, HBA 6, HBD 1, PSA 67.59, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n2CCO
InChIKey: BYLOTUBHVKSTKM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant C-terminal His-tagged SIRT2 (13 to 319) after 45 mins by fluorescence assay
Measurement: IC50 = 56050 nM (pChEMBL 4.25)
Descriptors: MW 354.36, ALogP 2.6, HBA 7, HBD 1, PSA 82.81, QED 0.71
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cnccc12
InChIKey: IUSRBIIIVXBAOM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 553.63, ALogP 7.16, HBA 5, HBD 2, PSA 69.73, QED 0.35
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccnc12
InChIKey: RAJKAZRMMIHROW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 553.63, ALogP 7.16, HBA 5, HBD 2, PSA 69.73, QED 0.35
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccncc12
InChIKey: DMPKKWVGKRHQJC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 617.2 nM (pChEMBL 6.210000038146973)
Descriptors: MW 553.63, ALogP 7.16, HBA 5, HBD 2, PSA 69.73, QED 0.35
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ncccc12
InChIKey: XQCHWYOVCSDOGG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 553.63, ALogP 7.16, HBA 5, HBD 2, PSA 69.73, QED 0.35
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CCN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: INFBWUAALLMHAI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 566.67, ALogP 8.15, HBA 4, HBD 2, PSA 56.84, QED 0.33
Compound (SMILES): CC(C)(C)CN1CCCC2(C1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: MKZHQZOOENCXQI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 552.64, ALogP 7.76, HBA 4, HBD 2, PSA 56.84, QED 0.34
Compound (SMILES): CC(C)(C)CN1CCC2(C1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: ZRQYABBZGJNCMK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 538.61, ALogP 7.37, HBA 4, HBD 2, PSA 56.84, QED 0.36
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: WURIHODUDPKSRI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.41, ALogP 4.4, HBA 3, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): O=C(c1ccc(SC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: AAADMRIIAVPPNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 454.47, ALogP 5.11, HBA 3, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: VMZMQIKERMDXRW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 422.41, ALogP 4.52, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: CRDBYVUBLWCGEO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.41, ALogP 4.52, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: CTTZSRMQXNNSPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 423.3, ALogP 4.81, HBA 2, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: LPXNUMDNWPMNAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 390.39, ALogP 3.78, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: RDSYLVNSMMDBBS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 390.39, ALogP 3.78, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: FWUFMISWASOTGU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 472.85, ALogP 5.05, HBA 3, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): O=C(c1ccc(SC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: TUWOHVZVKLZGPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 488.92, ALogP 5.76, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: NOVZTKTWDTYGSQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.85, ALogP 5.17, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: BOSZWYAVWFNAQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 456.85, ALogP 5.17, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: TTZOAQGGHNXSCB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: GXBAKXRLQAPKEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1
InChIKey: VRCLKEWCKYTNTA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.4, ALogP 4.54, HBA 3, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): O=C(c1ccc(SC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1
InChIKey: OIHBMGXWZIMFLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.46, ALogP 5.25, HBA 3, HBD 0, PSA 40.62, QED 0.39
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1
InChIKey: SCNXHXZXRGTXIG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.4, ALogP 4.66, HBA 2, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1
InChIKey: KKHZJKYPKPPRFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.4, ALogP 4.66, HBA 2, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(F)cc2)cc1
InChIKey: VZLXXLPUGXRTCA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 3.95, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1
InChIKey: OJXXKNVFVVDYAN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.38, ALogP 3.92, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1
InChIKey: NAKHLXHAFRABRV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.38, ALogP 3.92, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: OPWXVHRRLUSTAN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 452.43, ALogP 4.71, HBA 3, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(SC(F)(F)F)cc2)cc1
InChIKey: DVXPRBDTIUPUFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 468.5, ALogP 5.42, HBA 3, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CSSZFYPKYXMEAS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 4.83, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: USOWCWFIUNFDHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 4.83, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(C)cc2)cc1
InChIKey: KDHCKYRUYPAHHS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 4.12, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)cc(F)c2)cc1
InChIKey: ZNSZNBBRVKGKST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 404.42, ALogP 4.09, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1
InChIKey: OWZQDLAVFYAYEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 404.42, ALogP 4.09, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
InChIKey: GXBAKXRLQAPKEE-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@]12c1ccc(Cl)cc1
InChIKey: GXBAKXRLQAPKEE-HSZRJFAPSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CC(=O)c3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1OC
InChIKey: GWDVYPZBOKXMAR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of p-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversal of paclitaxel resistance
Measurement: EC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 623.66, ALogP 5.47, HBA 9, HBD 0, PSA 109.83, QED 0.14
Compound (SMILES): O=C(O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: ZASUYZQUSFFDOQ-AACQVBLVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Nisoxetine from human SERT after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 523.15, ALogP 4.26, HBA 2, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): O=C(OCCF)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: CJJUYQAVCJRKRK-KOSPPIAVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Nisoxetine from human SERT after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 569.2, ALogP 4.69, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(=O)NCCO
InChIKey: HAJRPRNVKQUDLM-AUSIDOKSSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 455.62, ALogP 4.27, HBA 5, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCNS(C)(=O)=O
InChIKey: NYLCBPKYJLDJQH-DENIHFKCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 475.68, ALogP 4.71, HBA 5, HBD 1, PSA 72.47, QED 0.42
Compound (SMILES): Cc1cc(-c2noc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)n2)cc(C)c1OC[C@@H](O)CO
InChIKey: NQUVKYCTZGYLRA-KVSKMBFKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 440.57, ALogP 4.42, HBA 7, HBD 2, PSA 88.61, QED 0.59
Compound (SMILES): Cc1cc(-c2nc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)no2)cc(C)c1OC[C@@H](O)CO
InChIKey: PADINSMRACGWMQ-KVSKMBFKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.57, ALogP 4.42, HBA 7, HBD 2, PSA 88.61, QED 0.59
Compound (SMILES): Cc1cc(-c2nnc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)o2)cc(C)c1OCC(O)CO
InChIKey: KIBFXAUDRMTBKU-GERZZCHPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 440.57, ALogP 4.42, HBA 7, HBD 2, PSA 88.61, QED 0.59
Compound (SMILES): Cc1cc(-c2cnc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)o2)cc(C)c1OCC(O)CO
InChIKey: KHXVVMHMZXQFIQ-QHNQYTFYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 439.58, ALogP 5.02, HBA 6, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): Cc1cc(-c2nnc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)s2)cc(C)c1OCC(O)CO
InChIKey: BVKWUADJQMDJDV-GERZZCHPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.63, ALogP 4.89, HBA 7, HBD 2, PSA 75.47, QED 0.55
Compound (SMILES): Cc1cc(-c2cnc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)s2)cc(C)c1OCC(O)CO
InChIKey: ZGHBVTWUOFLNOW-QHNQYTFYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.65, ALogP 5.49, HBA 6, HBD 2, PSA 62.58, QED 0.52
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2)CCC/C1=C\c1cccc(F)c1
InChIKey: RANXKIYLTVWOIP-OTYYAQKOSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 310.34, ALogP 5.18, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)NNC(=O)OC(C)(C)C
InChIKey: DSBZXPLUAJWHLW-YJBOKZPZSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]CGP-42112A from human AT2 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 429.52, ALogP 2.63, HBA 6, HBD 3, PSA 114.35, QED 0.59
Compound (SMILES): CCCCS(=O)(=O)NNC(=O)[C@@H](NC(=O)c1cccc(Cn2ccnc2)c1)[C@@H](C)CC
InChIKey: MPTLROKYVNNKPD-LPHOPBHVSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]CGP-42112A from human AT2 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 449.58, ALogP 1.83, HBA 6, HBD 3, PSA 122.19, QED 0.43
Compound (SMILES): CCCCCS(=O)(=O)NNC(=O)[C@@H](NC(=O)c1cccc(Cn2ccnc2)c1)[C@@H](C)CC
InChIKey: AIHADCBNPZHMHC-PXNSSMCTSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]CGP-42112A from human AT2 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 463.6, ALogP 2.22, HBA 6, HBD 3, PSA 122.19, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)Nc1nccs1
InChIKey: MILCULQRTIGDJF-YOEHRIQHSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]CGP-42112A from human AT2 receptor expressed in HEK293 cells
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 397.5, ALogP 3.17, HBA 6, HBD 2, PSA 88.91, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: GSHOCTINXFMACF-UWJYYQICSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]CGP-42112A from human AT2 receptor expressed in HEK293 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 454.55, ALogP 2.58, HBA 6, HBD 2, PSA 110.16, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)NNS(=O)(=O)c1ccccc1
InChIKey: WGSKUKDIGSALSP-UWJYYQICSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]CGP-42112A from human AT2 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 469.57, ALogP 2.09, HBA 6, HBD 3, PSA 122.19, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)NNS(=O)(=O)c1ccc(C)cc1
InChIKey: XSCKYUATYZFAEO-AVRDEDQJSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]CGP-42112A from human AT2 receptor expressed in HEK293 cells
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 483.59, ALogP 2.39, HBA 6, HBD 3, PSA 122.19, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: BOYIVLXPCGYZJG-NXCSSKFKSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sarile from human AT2 receptor expressed in HEK293 cells
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 315.37, ALogP 2.16, HBA 4, HBD 2, PSA 84.22, QED 0.82
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: VHQKEUZLPYZRLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.4, ALogP 1.43, HBA 5, HBD 1, PSA 99.51, QED 0.74
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)C2CC2)CC1
InChIKey: AEAIMKHDOZJTIU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1-mediated PARylation in H2O2-induced human HeLa cells preincubated for 3 hrs followed by H2O2 addition measured after 5 mins by Draq5 staining-based fluorescence assay
Measurement: EC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 354.41, ALogP 0.94, HBA 4, HBD 1, PSA 86.37, QED 0.89
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)C2CCCC2)CC1
InChIKey: SSKFDDAFFVPRKX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.46, ALogP 1.72, HBA 4, HBD 1, PSA 86.37, QED 0.87
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)C2CCCO2)CC1
InChIKey: GXFYPFWMJGPMKB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.44, ALogP 0.71, HBA 5, HBD 1, PSA 95.6, QED 0.84
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)c2cccs2)CC1
InChIKey: YMIQFFBYZDVYBQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1-mediated PARylation in H2O2-induced human HeLa cells preincubated for 3 hrs followed by H2O2 addition measured after 5 mins by Draq5 staining-based fluorescence assay
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 396.47, ALogP 1.9, HBA 5, HBD 1, PSA 86.37, QED 0.73
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIKey: NLWNHSURVPSVNJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1-mediated PARylation in H2O2-induced human HeLa cells preincubated for 3 hrs followed by H2O2 addition measured after 5 mins by Draq5 staining-based fluorescence assay
Measurement: EC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 379.42, ALogP 1.17, HBA 4, HBD 2, PSA 102.16, QED 0.71
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)oc2ccccc12
InChIKey: HPXHWIPGJAHDJI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.49, ALogP 2.89, HBA 5, HBD 1, PSA 99.51, QED 0.52
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: RVVWRWXVZJUBNU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1-mediated PARylation in H2O2-induced human HeLa cells preincubated for 3 hrs followed by H2O2 addition measured after 5 mins by Draq5 staining-based fluorescence assay
Measurement: EC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 408.43, ALogP 1.98, HBA 4, HBD 1, PSA 86.37, QED 0.72
Compound (SMILES): C=CCOC(=O)N1CCCC(C(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)C1
InChIKey: XGRSSEKYHKHWFT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 481.55, ALogP 1.56, HBA 6, HBD 1, PSA 115.91, QED 0.63
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)C2CCCNC2)CC1
InChIKey: UZXRZQIHGCMFDV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 397.48, ALogP 0.53, HBA 5, HBD 2, PSA 98.4, QED 0.78
Compound (SMILES): C=CCN1CCCC(C(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)C1
InChIKey: FHLRVWLHFFVEFP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 437.54, ALogP 1.42, HBA 5, HBD 1, PSA 89.61, QED 0.69
Compound (SMILES): CN(C)CC(C)(C)CN/C=C1/C(=O)NC(=O)c2ccccc21
InChIKey: VMHNPMPEHZPBEP-NTEUORMPSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 301.39, ALogP 1.47, HBA 4, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1
InChIKey: TTYSJLBJDKCBKP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 351.36, ALogP 1.92, HBA 5, HBD 2, PSA 101.03, QED 0.69
Compound (SMILES): O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(N2CCOCC2)nc1
InChIKey: UQJWIRBNEVYNQC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.42, ALogP 1.01, HBA 6, HBD 2, PSA 100.21, QED 0.69
Compound (SMILES): O=C1NC(=O)c2ccccc2/C1=C\Nc1ccccc1N1CCCCC1
InChIKey: MMPKRXWMHGKRHN-SAPNQHFASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.42, ALogP 3.4, HBA 4, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): O=C1NC(=O)c2ccccc2/C1=C\c1ccc(F)cc1
InChIKey: CJLIMCLXEACZQG-NTEUORMPSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 267.26, ALogP 2.64, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): O=C1CN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CCN1
InChIKey: VUOJMQJNAIKORB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 300.32, ALogP -0.19, HBA 4, HBD 2, PSA 95.16, QED 0.82
Compound (SMILES): NC(=O)c1ccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: NFBSXZZAPIDCJD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 350.38, ALogP 1.98, HBA 4, HBD 3, PSA 117.94, QED 0.63
Compound (SMILES): O=C1CN(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c2ccccc2N1
InChIKey: RWQYGKVJDHDCQW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 366.4, ALogP 2, HBA 5, HBD 2, PSA 95.16, QED 0.55
Compound (SMILES): NC(=O)c1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1
InChIKey: NJZQBHKXJIICMZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.35, ALogP 0.82, HBA 5, HBD 3, PSA 127.05, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1
InChIKey: VPVSZNPZWAHUMY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 366.38, ALogP 1.68, HBA 5, HBD 3, PSA 113.06, QED 0.64
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1
InChIKey: UYCZDKHMVAILOX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 403.42, ALogP 0.33, HBA 6, HBD 4, PSA 156.15, QED 0.47
Compound (SMILES): O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1F
InChIKey: BDIYOLJSIVGYCD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 327.31, ALogP 1.86, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)c(O)c1
InChIKey: CXZGLFLNQFDSBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.35, ALogP 1.73, HBA 5, HBD 3, PSA 104.19, QED 0.63
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)[nH]c(=O)c4ccccc43)cc2C)c(C)c1
InChIKey: DZRWXPIMJWIPGU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 492.56, ALogP 3.05, HBA 6, HBD 3, PSA 130.13, QED 0.38
Compound (SMILES): O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(/C=C/c2ccccc2)CC1
InChIKey: SZWAAHLVYHDYOC-ZHACJKMWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 360.42, ALogP 2.35, HBA 4, HBD 1, PSA 69.3, QED 0.78
Compound (SMILES): CC(NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccc2c(c1)CCCC2
InChIKey: ABDLYDVXTNTMEZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 361.45, ALogP 3.22, HBA 3, HBD 2, PSA 74.85, QED 0.75
Compound (SMILES): O=C(Cc1n[nH]c(=O)c2ccccc12)NCCc1ccc2c(c1)OCCO2
InChIKey: UXLVPRANWWIEEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 365.39, ALogP 1.6, HBA 5, HBD 2, PSA 93.31, QED 0.72
Compound (SMILES): O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: XGBVCCBASMYSQP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 442.5, ALogP 0.8, HBA 6, HBD 2, PSA 121.46, QED 0.58
Compound (SMILES): O=C(CN1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1)Nc1cccc(F)c1
InChIKey: ZWJPICTWBZREQM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.45, ALogP 1.39, HBA 5, HBD 2, PSA 98.4, QED 0.65
Compound (SMILES): CCN(CC(=O)Cc1c(F)cccc1F)C(=O)Cc1n[nH]c(=O)c2ccccc12
InChIKey: IAPLZDKTJOTMQN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.4, ALogP 2.4, HBA 4, HBD 1, PSA 83.13, QED 0.66
Compound (SMILES): O=C(Cc1n[nH]c(=O)c2ccccc12)NCC(c1ccccc1Cl)N1CCCC1
InChIKey: JOZUWPIWSNXBEX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 410.91, ALogP 3.07, HBA 4, HBD 2, PSA 78.09, QED 0.65
Compound (SMILES): NC(=O)c1ccc(COc2ccccc2C(N)=O)cc1
InChIKey: HLCVWGOKHYWXAJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 270.29, ALogP 1.46, HBA 3, HBD 2, PSA 95.41, QED 0.86
Compound (SMILES): CC(NC(=O)COc1ccccc1C(N)=O)c1ccccc1
InChIKey: KZDPTWDIZUIIEX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 298.34, ALogP 2.04, HBA 3, HBD 2, PSA 81.42, QED 0.86
Compound (SMILES): NC(=O)c1ccccc1OCC(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIKey: RLEMJTLVDADDQZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 393.32, ALogP 2.17, HBA 4, HBD 2, PSA 101.73, QED 0.83
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)COc3ccccc3C(N)=O)CC2)c(F)c1
InChIKey: XYVRXYOQEBYRFY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 399.42, ALogP 1.85, HBA 5, HBD 1, PSA 92.94, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)NNS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: QCUVYESZBGKXSM-MBSDFSHPSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]CGP-42112A from human AT2 receptor expressed in HEK293 cells
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 511.65, ALogP 3.01, HBA 6, HBD 3, PSA 122.19, QED 0.36