lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3cccc(Cl)c23)ccc1Cl
InChIKey: RJBZTTIFZKOCJA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.25, ALogP 5.49, HBA 2, HBD 2, PSA 62.32, QED 0.56
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3cccc(Cl)c23)cc(C)c1Cl
InChIKey: ZYVXUENEKBAFML-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.28, ALogP 5.8, HBA 2, HBD 2, PSA 62.32, QED 0.52
Compound (SMILES): O=C(O)c1[nH]c2cccc(Cl)c2c1CCCOc1cccc2ccccc12
InChIKey: NGQZXWCNACETJO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.84, ALogP 5.68, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3cc(Cl)ccc23)ccc1Cl
InChIKey: QCVCOYWNENRIEG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 378.26, ALogP 5.49, HBA 2, HBD 2, PSA 62.32, QED 0.56
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: MCMWRWKXPXXZAS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 392.28, ALogP 5.8, HBA 2, HBD 2, PSA 62.32, QED 0.52
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIKey: RYPLJKONCYQJFW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 379.84, ALogP 5.68, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): O=C(OCCF)[C@H]1[C@@H](c2ccc(/C=C\I)cc2)C[C@H]2CC[C@H]1N2
InChIKey: RXBAZUHMGOEBGO-RZYVMVNMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 429.27, ALogP 3.83, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CN(C)Cc1cc(I)ccc1Sc1ccccc1N
InChIKey: GTPAPSXOSQWTAV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]IDAM uptake at SERT (unknown origin) expressed in LLC-PK1 cell membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 384.29, ALogP 4.09, HBA 3, HBD 1, PSA 29.26, QED 0.64
Compound (SMILES): CN(C)Cc1cc(I)ccc1Sc1ccccc1CO
InChIKey: XXMFGLMOHJMNJJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]IDAM uptake at SERT (unknown origin) expressed in LLC-PK1 cell membranes
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 399.3, ALogP 4, HBA 3, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc([123I])cc1N
InChIKey: KPKLDBBNSFWOFA-KIWWSDKQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 384.29, ALogP 4.09, HBA 3, HBD 1, PSA 29.26, QED 0.64
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc([123I])cc1CO
InChIKey: WDZSPNFWRVITEJ-HHRLKWFBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 399.3, ALogP 4, HBA 3, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CNC(=O)N/C=C/c1ccccc1OC
InChIKey: HYFQSRGUIFAZQC-BQYQJAHWSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 206.25, ALogP 1.59, HBA 2, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): CC(=O)N[C@@H]1C[C@H]1c1cccc2ccccc12
InChIKey: ZHJKHPPLVRMIAO-LSDHHAIUSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 225.29, ALogP 2.83, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc2cccc([C@@H]3C[C@H]3NC(C)=O)c2c1
InChIKey: DXPRLOUMNJZFPU-JKSUJKDBSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 255.32, ALogP 2.84, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc2ccccc2c1[C@@H]1C[C@H]1NC(C)=O
InChIKey: RTTDJZBASRHBJW-ZIAGYGMSSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 255.32, ALogP 2.84, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc2ccc(OC)c([C@@H]3C[C@H]3NC(C)=O)c2c1
InChIKey: VJGODNYYEUTWJZ-HUUCEWRRSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 285.34, ALogP 2.85, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CNC(=O)N/C=C/c1cccc2ccccc12
InChIKey: QNLJQPKYKLSGHZ-MDZDMXLPSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 226.28, ALogP 2.74, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COc1ccc2cccc(/C=C/NC(C)=O)c2c1
InChIKey: DRQVIDXCXZPVOA-CMDGGOBGSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 241.29, ALogP 2.96, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1ccc2ccccc2c1/C=C/NC(C)=O
InChIKey: LBLXNWAPKXWSIO-MDZDMXLPSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 241.29, ALogP 2.96, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CNC(=O)N/C=C/c1c(OC)ccc2ccccc12
InChIKey: KRUSZPQAQDPPCE-MDZDMXLPSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 256.31, ALogP 2.75, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1ccc2ccc(OC)c(/C=C/NC(C)=O)c2c1
InChIKey: HMYFXYOFPXZULT-CMDGGOBGSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 271.32, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CNC(=O)N/C=C/c1c(OC)ccc2ccc(OC)cc12
InChIKey: UKMAVXXVMKXEGG-CMDGGOBGSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 286.33, ALogP 2.76, HBA 3, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): COc1ccc(OC)c([C@@H]2C[C@H]2NC(C)=O)c1
InChIKey: PKLKVZBBISYERZ-CMPLNLGQSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 235.28, ALogP 1.7, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): NC(=O)c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1
InChIKey: HOUBXWJWOSJSNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 402.46, ALogP 2.17, HBA 7, HBD 1, PSA 97.47, QED 0.71
Compound (SMILES): CNC(=O)c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1
InChIKey: FLVOSAJRGQTWNH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 416.49, ALogP 2.43, HBA 7, HBD 1, PSA 83.48, QED 0.7
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1
InChIKey: QJRXICYDDVUZQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.54, ALogP 1.98, HBA 8, HBD 1, PSA 100.55, QED 0.63
Compound (SMILES): c1cc(N2CCc3c(-c4ccc5[nH]cnc5c4)nc(N4CCOCC4)nc32)ccn1
InChIKey: KNXLROPQNFNDQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.46, ALogP 2.95, HBA 7, HBD 1, PSA 83.06, QED 0.57
Compound (SMILES): c1cc(N2CCc3c(-c4ccc5cn[nH]c5c4)nc(N4CCOCC4)nc32)ccn1
InChIKey: DBHISPJFBQLTJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.46, ALogP 2.95, HBA 7, HBD 1, PSA 83.06, QED 0.57
Compound (SMILES): c1cc(N2CCc3c(-c4ccc5[nH]ncc5c4)nc(N4CCOCC4)nc32)ccn1
InChIKey: MSGIVBOEPDXJJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.46, ALogP 2.95, HBA 7, HBD 1, PSA 83.06, QED 0.57
Compound (SMILES): Nc1n[nH]c2cc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccncc3)ccc12
InChIKey: OTVKDVFQVFGBKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.47, ALogP 2.53, HBA 8, HBD 2, PSA 109.08, QED 0.53
Compound (SMILES): c1cc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c2cn[nH]c2c1
InChIKey: FTERFRVZARDIFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.46, ALogP 2.95, HBA 7, HBD 1, PSA 83.06, QED 0.57
Compound (SMILES): c1cc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c2[nH]ncc2c1
InChIKey: FZJDGWASYASXGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.46, ALogP 2.95, HBA 7, HBD 1, PSA 83.06, QED 0.57
Compound (SMILES): c1cc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)ccn1
InChIKey: CFIIUIGWBDPBAG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.42, ALogP 2.46, HBA 7, HBD 0, PSA 67.27, QED 0.71
Compound (SMILES): c1cncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1
InChIKey: XTOHBNFGENPQAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.42, ALogP 2.46, HBA 7, HBD 0, PSA 67.27, QED 0.71
Compound (SMILES): c1cc(N2CCc3c(-c4cncnc4)nc(N4CCOCC4)nc32)ccn1
InChIKey: RXWWJMGHOJYAPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 361.41, ALogP 1.86, HBA 8, HBD 0, PSA 80.16, QED 0.7
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)nc1
InChIKey: QDBZAEAZSWKCEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 375.44, ALogP 2.05, HBA 8, HBD 1, PSA 93.29, QED 0.74
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)cn1
InChIKey: DDHUONMGKXGFBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 375.44, ALogP 2.05, HBA 8, HBD 1, PSA 93.29, QED 0.74
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)cn1
InChIKey: PBSUJLIVRNZIEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 376.42, ALogP 1.44, HBA 9, HBD 1, PSA 106.18, QED 0.73
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(CC(=O)C(c3ccccc3)c3ccccc3)c2=O)cc1
InChIKey: KWBWVDUMYVRDJV-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 460.92, ALogP 5.1, HBA 6, HBD 0, PSA 70.42, QED 0.37
Compound (SMILES): Cc1ccccc1-n1ncc(Cl)c(Oc2ccc(CO)cc2)c1=O
InChIKey: AFHSNKMIHQOULL-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 342.78, ALogP 3.48, HBA 5, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): O=c1c(Oc2ccc(CO)cc2)c(Cl)cnn1Cc1cccc2ccccc12
InChIKey: AVMGWMFSIPBMIB-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 392.84, ALogP 4.38, HBA 5, HBD 1, PSA 64.35, QED 0.55
Compound (SMILES): CCOc1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: AIBIJJOISCHDJF-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.87, ALogP 5.29, HBA 5, HBD 0, PSA 53.35, QED 0.44
Compound (SMILES): CCCOc1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: PXRIBIUGGSNSRD-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.9, ALogP 5.68, HBA 5, HBD 0, PSA 53.35, QED 0.39
Compound (SMILES): CCc1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: RIIZGJIGFRYELE-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.87, ALogP 5.45, HBA 4, HBD 0, PSA 44.12, QED 0.45
Compound (SMILES): O=c1c(Oc2ccc(OC(F)(F)F)cc2)c(Cl)cnn1Cc1cccc2ccccc12
InChIKey: YRPTUMFENPDOLK-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 446.81, ALogP 5.79, HBA 5, HBD 0, PSA 53.35, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: AJAMYCGPMGOZMX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 420.9, ALogP 5.68, HBA 5, HBD 0, PSA 53.35, QED 0.4
Compound (SMILES): COC(=O)c1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: PUHWZQRDBOELFO-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.85, ALogP 4.68, HBA 6, HBD 0, PSA 70.42, QED 0.44
Compound (SMILES): COc1cccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c1
InChIKey: SFETZMLNHBVZRI-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 392.84, ALogP 4.9, HBA 5, HBD 0, PSA 53.35, QED 0.48
Compound (SMILES): O=c1c(Oc2ccc3occc3c2)c(Cl)cnn1Cc1cccc2ccccc12
InChIKey: CHMDFROTHGRHIN-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 402.84, ALogP 5.64, HBA 5, HBD 0, PSA 57.26, QED 0.39
Compound (SMILES): O=c1c(Oc2ccc3c(c2)CCO3)c(Cl)cnn1Cc1cccc2ccccc12
InChIKey: OQRGVGSGEBDKBU-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.85, ALogP 4.83, HBA 5, HBD 0, PSA 53.35, QED 0.49
Compound (SMILES): CCOc1ccc(Oc2c(Cl)cnn(C3c4ccccc4-c4ccccc43)c2=O)cc1
InChIKey: AMNMNTMWGQZZPV-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.89, ALogP 5.71, HBA 5, HBD 0, PSA 53.35, QED 0.36
Compound (SMILES): CCc1ccc(Oc2c(Cl)cnn(C3c4ccccc4-c4ccccc43)c2=O)cc1
InChIKey: CHWLYDOFIFXAQD-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.89, ALogP 5.87, HBA 4, HBD 0, PSA 44.12, QED 0.37
Compound (SMILES): O=c1c(Oc2ccc(OC(F)(F)F)cc2)c(Cl)cnn1C1c2ccccc2-c2ccccc21
InChIKey: GMXIDCCGFBVMSA-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.83, ALogP 6.21, HBA 5, HBD 0, PSA 53.35, QED 0.31
Compound (SMILES): CCCOc1ccc(Oc2c(Cl)cnn(C3c4ccccc4-c4ccccc43)c2=O)cc1
InChIKey: WWVZAKXBKMDHSV-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.92, ALogP 6.1, HBA 5, HBD 0, PSA 53.35, QED 0.32
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(CC3CCCC3)c2=O)cc1
InChIKey: COYFICDIULMAGI-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 334.8, ALogP 3.89, HBA 5, HBD 0, PSA 53.35, QED 0.83
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccccc3)c2=O)cc1
InChIKey: IEFNLYQXMGMFMN-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.78, ALogP 3.75, HBA 5, HBD 0, PSA 53.35, QED 0.71
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccccc3C)c2=O)cc1
InChIKey: OKDJGMAMYZJAND-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 356.81, ALogP 4.05, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3cccc(C)c3)c2=O)cc1
InChIKey: FUZRVTYOKWNXKF-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.81, ALogP 4.05, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccccc3C(F)(F)F)c2=O)cc1
InChIKey: LMIODELJQMAJPM-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 410.78, ALogP 4.76, HBA 5, HBD 0, PSA 53.35, QED 0.61
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: RWQKCPCIFFVTET-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 410.78, ALogP 4.76, HBA 5, HBD 0, PSA 53.35, QED 0.61
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: UAAJCSKHRNNLLF-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.78, ALogP 4.76, HBA 5, HBD 0, PSA 53.35, QED 0.61
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3cc(C)cc(C)c3)c2=O)cc1
InChIKey: RFASUBGLIKEBIA-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 370.84, ALogP 4.36, HBA 5, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccc(C)c(C)c3)c2=O)cc1
InChIKey: DQWOWXWXWBFQPV-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 370.84, ALogP 4.36, HBA 5, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): COc1ccc(Cn2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1
InChIKey: NYPANYMVZPUXRK-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 372.81, ALogP 3.75, HBA 6, HBD 0, PSA 62.58, QED 0.66
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccc(-c4ccccc4)cc3)c2=O)cc1
InChIKey: ZDRZYQUYMDWZBU-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 418.88, ALogP 5.41, HBA 5, HBD 0, PSA 53.35, QED 0.42
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: YXFWIIROJBSUOC-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.86, ALogP 4.87, HBA 5, HBD 0, PSA 53.35, QED 0.61
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccc(Cl)cc3)c2=O)cc1
InChIKey: ADDYJPMIFZFGEZ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 377.23, ALogP 4.4, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccccc3-c3ccccc3)c2=O)cc1
InChIKey: JYYJBVRJKXYNIW-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 418.88, ALogP 5.41, HBA 5, HBD 0, PSA 53.35, QED 0.42
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3c4ccccc4cc4ccccc34)c2=O)cc1
InChIKey: FLPSTPONVRFOSK-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 442.9, ALogP 6.05, HBA 5, HBD 0, PSA 53.35, QED 0.31
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccc4ccccc4c3)c2=O)cc1
InChIKey: HYVDZHNYENLPFT-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.84, ALogP 4.9, HBA 5, HBD 0, PSA 53.35, QED 0.48
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: XJPBPVLUUIORJW-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.84, ALogP 4.9, HBA 5, HBD 0, PSA 53.35, QED 0.48
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(CCc3cccc4ccccc34)c2=O)cc1
InChIKey: OPGFTCQZDZVEPF-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 406.87, ALogP 5.09, HBA 5, HBD 0, PSA 53.35, QED 0.45
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccc(F)c4ccccc34)c2=O)cc1
InChIKey: BHDRWJOOYIXFSS-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 410.83, ALogP 5.04, HBA 5, HBD 0, PSA 53.35, QED 0.46
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3c(C)ccc4ccccc34)c2=O)cc1
InChIKey: VPJJXOLWXYVJPG-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.87, ALogP 5.21, HBA 5, HBD 0, PSA 53.35, QED 0.46
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3c(OC)ccc4ccccc34)c2=O)cc1
InChIKey: SPPQMIVIYSUBNJ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.87, ALogP 4.91, HBA 6, HBD 0, PSA 62.58, QED 0.44
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccc(Br)c4ccccc34)c2=O)cc1
InChIKey: OTIBOXXULIHICE-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.74, ALogP 5.66, HBA 5, HBD 0, PSA 53.35, QED 0.38
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccc(C)c4ccccc34)c2=O)cc1
InChIKey: JGDGKDFGLRODCT-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 406.87, ALogP 5.21, HBA 5, HBD 0, PSA 53.35, QED 0.46
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3cccc4ncccc34)c2=O)cc1
InChIKey: NBCKYAGICNXDRV-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.83, ALogP 4.29, HBA 6, HBD 0, PSA 66.24, QED 0.51
Compound (SMILES): CCOC(=O)C(c1cccc2ccccc12)n1ncc(Cl)c(Oc2ccc(OC)cc2)c1=O
InChIKey: NAJGWZIIQRHNBI-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.91, ALogP 5, HBA 7, HBD 0, PSA 79.65, QED 0.36
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(C(CO)c3cccc4ccccc34)c2=O)cc1
InChIKey: RUHUMVNQBCYKJX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.87, ALogP 4.43, HBA 6, HBD 1, PSA 73.58, QED 0.5
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(C(COC(C)=O)c3cccc4ccccc34)c2=O)cc1
InChIKey: AQOQQCIZUAZFGM-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 464.91, ALogP 5, HBA 7, HBD 0, PSA 79.65, QED 0.36
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(C(C)c3cccc4ccccc34)c2=O)cc1
InChIKey: QHVNTQKWEYUHDF-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.87, ALogP 5.46, HBA 5, HBD 0, PSA 53.35, QED 0.44
Compound (SMILES): N#CC(C#N)=c1c(=O)c2cccc3cccc1c32
InChIKey: WYZUQHDRPNJOCG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 230.23, ALogP 1.71, HBA 3, HBD 0, PSA 64.65, QED 0.59
Compound (SMILES): N#Cc1cccnc1O
InChIKey: DYUMBFTYRJMAFK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: Ki = 109000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 120.11, ALogP 0.66, HBA 3, HBD 1, PSA 56.91, QED 0.55
Compound (SMILES): N#Cc1cc(-c2cccc3ccccc23)cnc1O
InChIKey: KVQJIVIRWAYFCK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: Ki = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.27, ALogP 3.48, HBA 3, HBD 1, PSA 56.91, QED 0.71
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)cnc1O
InChIKey: ZZPSWSVVNQNXJE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: Ki = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 230.65, ALogP 2.98, HBA 3, HBD 1, PSA 56.91, QED 0.82
Compound (SMILES): N#Cc1cc(-c2ccc(-c3ccccc3)cc2)cnc1O
InChIKey: MLQYXGZJDQXYBU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.31, ALogP 3.99, HBA 3, HBD 1, PSA 56.91, QED 0.77
Compound (SMILES): N#Cc1cc(Sc2ccccc2)cnc1O
InChIKey: KLOBHSFZQDLPNJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 228.28, ALogP 2.81, HBA 4, HBD 1, PSA 56.91, QED 0.86
Compound (SMILES): Cc1ccc(Sc2cnc(O)c(C#N)c2)cc1
InChIKey: ZSMUBCRJFZVEMR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.3, ALogP 3.12, HBA 4, HBD 1, PSA 56.91, QED 0.88
Compound (SMILES): CC(C)c1ccc(Sc2cnc(O)c(C#N)c2)cc1
InChIKey: GWTWLBDUTCWFSW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 270.36, ALogP 3.93, HBA 4, HBD 1, PSA 56.91, QED 0.92
Compound (SMILES): CCC(C)(C)c1ccc(Sc2cnc(O)c(C#N)c2)cc1
InChIKey: PAHSPAOJQGRWMK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: Ki = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 298.41, ALogP 4.5, HBA 4, HBD 1, PSA 56.91, QED 0.9
Compound (SMILES): N#Cc1cc(Sc2ccc(Br)cc2)cnc1O
InChIKey: XZDDUSYCXVNIMR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 307.17, ALogP 3.57, HBA 4, HBD 1, PSA 56.91, QED 0.92
Compound (SMILES): N#Cc1cc(Sc2ccc(N)cc2)cnc1O
InChIKey: RGGRIUTUDQNGSD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 243.29, ALogP 2.39, HBA 5, HBD 2, PSA 82.93, QED 0.79
Compound (SMILES): CC(C)c1ccc(Sc2cc(C#N)c(=O)n(Cc3ccccc3)c2)cc1
InChIKey: FTPTVKAUOBTHMI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: Ki = 15280 nM (pChEMBL 4.820000171661377)
Descriptors: MW 360.48, ALogP 5.04, HBA 4, HBD 0, PSA 45.79, QED 0.64
Compound (SMILES): CC(C)NC(=O)c1cc(Sc2ccc(C(C)C)cc2)cnc1O
InChIKey: RQXQJQQTUFIHKH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotin-Bim peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ELISA
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 330.45, ALogP 4.2, HBA 4, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): CCCCNC(=O)c1cc(Sc2ccc(C(C)C)cc2)cnc1O
InChIKey: XWWLAIWNGYBKGZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotin-Bim peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ELISA
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 344.48, ALogP 4.59, HBA 4, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): CC(C)c1ccc(Sc2cnc(O)c(C(=O)NCc3ccccc3)c2)cc1
InChIKey: LUYCLSKIFGYZQS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotin-Bim peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ELISA
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 378.5, ALogP 4.99, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): CC(C)c1ccc(Sc2cnc(O)c(C(=O)NCCCc3ccccc3)c2)cc1
InChIKey: MJSIFIQSPXISHW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotin-Bim peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ELISA
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.55, ALogP 5.42, HBA 4, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c2)[C@@H](OC(=O)c2cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c2)[C@@H]1OC(=O)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: AAZYDAGCBDJRKP-PNYMVMIBSA-D
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa assessed as S-2366 hydrolysis after 10 mins by microplate reader analysis
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1741.32
Compound (SMILES): COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OO
InChIKey: RLPUDUUKHKTMJZ-UHFFFAOYSA-N
Target: Emopamil-binding protein-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY08
Assay: Binding affinity to emopamil binding protein (unknown origin)
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 370.49, ALogP 3.34, HBA 5, HBD 1, PSA 45.17, QED 0.54
Compound (SMILES): [17F]CCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: LDFPQKADFLEDQV-ONBQKKEBSA-N
Target: Emopamil-binding protein-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY08
Assay: Binding affinity to emopamil binding protein (unknown origin)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): FCCOc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: OFQFONYTNJTAFZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in rat brain membranes
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 372.44, ALogP 3.08, HBA 5, HBD 0, PSA 34.17, QED 0.75
Compound (SMILES): FCCOCCOc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: ZNQVUDLUHWGACJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in rat brain membranes
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 416.49, ALogP 3.1, HBA 6, HBD 0, PSA 43.4, QED 0.55
Compound (SMILES): FCCOCCOCCOc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: VBSQOCGEYJUSBA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in rat brain membranes
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.55, ALogP 3.11, HBA 7, HBD 0, PSA 52.63, QED 0.43
Compound (SMILES): COc1cc2cc(C(=O)NCCN(C)Cc3ccccc3)c(=O)oc2cc1OC
InChIKey: BWVRJRITHBXUPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.44, ALogP 2.67, HBA 6, HBD 1, PSA 81.01, QED 0.59