lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RFLADRGLBBWMFM-QEUNAIBPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 728.9, ALogP 1.72, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: TXTSWSKHKLPWOE-PMUGGPHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: LTJZIZWLFNNFEZ-QEUNAIBPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 728.9, ALogP 1.72, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: OKDLGOPHONZHNJ-PMUGGPHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: KVPIRJOUUUMXDV-QEUNAIBPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 728.9, ALogP 1.72, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: LTZRXOSQFJZWPG-PMUGGPHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: HMCDTANJMSKITE-QEUNAIBPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 728.9, ALogP 1.72, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: FWDMWCQXNFZSCZ-PMUGGPHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCO)cc1
InChIKey: QJTVTVAQRCRXSM-KRWDZBQOSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 306.45, ALogP 3.24, HBA 3, HBD 3, PSA 75.35, QED 0.55
Compound (SMILES): COC(=O)c1ccc(/N=C/c2ccc(C(C)(C)C)cc2)cc1
InChIKey: SONMMTHLONHMSH-DEDYPNTBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 158.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.38, ALogP 4.52, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): COC(=O)c1ccc(/N=C/c2ccc(O)cc2)cc1
InChIKey: RMGZSIQUVXIPDP-MHWRWJLKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 255.27, ALogP 2.93, HBA 4, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): COC(=O)c1ccc(/N=C/c2cc(OC)ccc2O)cc1
InChIKey: LHTZWZAZKLGYNX-LICLKQGHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 285.3, ALogP 2.94, HBA 5, HBD 1, PSA 68.12, QED 0.69
Compound (SMILES): O=C(CCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: KNKJQCHFWAWCLO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 572.2, ALogP 5.86, HBA 5, HBD 1, PSA 69.72, QED 0.35
Compound (SMILES): O=S(=O)(CCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: OJJXSTUFZUNQQP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 5564 nM (pChEMBL 5.25)
Descriptors: MW 608.25, ALogP 5.28, HBA 6, HBD 1, PSA 86.79, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(CN(C)C)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IAHYHCFVFBNLJM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 498.72, ALogP 6.03, HBA 4, HBD 0, PSA 30.03, QED 0.34
Compound (SMILES): O=C(NCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: BYQQBZFUEDMIQC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 559.16, ALogP 4.88, HBA 5, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QNBKVIWIMHNHRZ-XDHOZWIPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 316.43, ALogP 3.38, HBA 3, HBD 1, PSA 72.52, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NC3CCC3)CC2)c(OC)c1
InChIKey: YLVPPCIRFCDKTO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 577.77, ALogP 3.54, HBA 7, HBD 1, PSA 105.25, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCOCC3)CC2)c(OC)c1
InChIKey: BPRTVWSFENDHFX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 621.82, ALogP 3.41, HBA 8, HBD 1, PSA 114.48, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1
InChIKey: XQDRFXUPGZPPOW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at recombinant oxytocin receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 630.12, ALogP 2.87, HBA 9, HBD 1, PSA 125.92, QED 0.4
Compound (SMILES): COc1ccc(O)c(/C=N/c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: CSDKEBNKFQSWDP-CXUHLZMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 306.34, ALogP 1.8, HBA 5, HBD 2, PSA 101.98, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IGDSTPGRVUZEAO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 457.62, ALogP 5.68, HBA 4, HBD 1, PSA 47.02, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: LYNLSHMBYBRFTN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 469.63, ALogP 5.78, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): CN(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC(NCc2cccs2)CC1
InChIKey: QQOGEFBZLDZTLL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 8866 nM (pChEMBL 5.050000190734863)
Descriptors: MW 573.18, ALogP 5.22, HBA 5, HBD 1, PSA 72.96, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCc3cccs3)CC2)c(OC)c1
InChIKey: NECPFYMUAUYSCZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 619.83, ALogP 4.25, HBA 8, HBD 1, PSA 105.25, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCc3ccsc3)CC2)c(OC)c1
InChIKey: AYFSDKAZINYIAF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 619.83, ALogP 4.25, HBA 8, HBD 1, PSA 105.25, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCc3ccccc3)CC2)c(OC)c1
InChIKey: NNEUOWNHFVADBM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 613.8, ALogP 4.19, HBA 7, HBD 1, PSA 105.25, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCc3ccc(F)cc3)CC2)c(OC)c1
InChIKey: RTYFXNURHRXECA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 631.79, ALogP 4.33, HBA 7, HBD 1, PSA 105.25, QED 0.34
Compound (SMILES): COc1ccc(CNC2CCN(S(=O)(=O)CCC3CCc4ccccc4N3S(=O)(=O)c3ccc(OC)cc3OC)CC2)cc1
InChIKey: RAHQNTORFBTXPI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 4926 nM (pChEMBL 5.309999942779541)
Descriptors: MW 643.83, ALogP 4.2, HBA 8, HBD 1, PSA 114.48, QED 0.31
Compound (SMILES): COc1cccc(CNC2CCN(S(=O)(=O)CCC3CCc4ccccc4N3S(=O)(=O)c3ccc(OC)cc3OC)CC2)c1
InChIKey: SYIZKKJKESEDAB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 643.83, ALogP 4.2, HBA 8, HBD 1, PSA 114.48, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NC(C)c3ccccc3)CC2)c(OC)c1
InChIKey: XBCRFHORBHXYPU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 4803 nM (pChEMBL 5.320000171661377)
Descriptors: MW 627.83, ALogP 4.75, HBA 7, HBD 1, PSA 105.25, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCCc3ccccc3)CC2)c(OC)c1
InChIKey: YPEFEMMVRUXHMR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 627.83, ALogP 4.23, HBA 7, HBD 1, PSA 105.25, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2CCC1CCN1CCC(NCc2cccs2)CC1
InChIKey: YWKPGWQHNFOGPP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.16, ALogP 5.56, HBA 5, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(C)O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DBFHDFUSJJCBCW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 485.67, ALogP 6.02, HBA 4, HBD 1, PSA 47.02, QED 0.4
Compound (SMILES): O=S(=O)(CCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: ZGLCFCFZNBHFMB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 4963 nM (pChEMBL 5.300000190734863)
Descriptors: MW 594.22, ALogP 4.89, HBA 6, HBD 1, PSA 86.79, QED 0.38
Compound (SMILES): CCCNC1CCN(S(=O)(=O)CCC2CCc3ccccc3N2S(=O)(=O)c2ccc(OC)cc2OC)CC1
InChIKey: XPPJMZLNLXTIMY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 565.76, ALogP 3.4, HBA 7, HBD 1, PSA 105.25, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(C)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: JSLRBQOORJVJEV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 483.66, ALogP 6.17, HBA 4, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(CN)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KMOVKNBFJZPRBZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.66, ALogP 5.43, HBA 4, HBD 1, PSA 52.81, QED 0.45
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ncncc21
InChIKey: ZOGCPCPBHXLAHX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 380.42, ALogP 3.38, HBA 6, HBD 0, PSA 72.12, QED 0.69
Compound (SMILES): CSc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: FNRRHBXSSQNLPH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 426.52, ALogP 4.1, HBA 7, HBD 0, PSA 72.12, QED 0.46
Compound (SMILES): O=C(O)c1ccc(/N=C/c2ccccc2)cc1
InChIKey: MREPJQZHXSDMKL-XNTDXEJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 123.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 225.25, ALogP 3.14, HBA 2, HBD 1, PSA 49.66, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1
InChIKey: CZLMLVYXQCJOGH-XDHOZWIPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 184.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 281.36, ALogP 4.43, HBA 2, HBD 1, PSA 49.66, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2CCC1CCCN1CCC(NCc2cccs2)CC1
InChIKey: NNHSNTVSIBPBEP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 4617 nM (pChEMBL 5.340000152587891)
Descriptors: MW 544.19, ALogP 5.95, HBA 5, HBD 1, PSA 52.65, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(CO)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: RQYQDVZKXQROMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 471.65, ALogP 5.46, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): COc1ccc(O)c(/C=N/c2ccc(C(=O)O)cc2)c1
InChIKey: QBUCOIMTCULYJT-CXUHLZMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 271.27, ALogP 2.85, HBA 4, HBD 2, PSA 79.12, QED 0.84
Compound (SMILES): COC(=O)c1ccc(/N=C/c2ccccc2)cc1
InChIKey: VARGZGCBPRTJOZ-LFIBNONCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 22171 nM (pChEMBL 4.650000095367432)
Descriptors: MW 239.27, ALogP 3.22, HBA 3, HBD 0, PSA 38.66, QED 0.61
Compound (SMILES): CNc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: GFDZRHZKBRJIGS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 409.47, ALogP 3.42, HBA 7, HBD 1, PSA 84.15, QED 0.71
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: WYNIZCUIDXTOCU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 6164 nM (pChEMBL 5.210000038146973)
Descriptors: MW 560.14, ALogP 5.3, HBA 6, HBD 1, PSA 78.95, QED 0.42
Compound (SMILES): O=C(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: BWUVASHCJZBOKE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 3654 nM (pChEMBL 5.440000057220459)
Descriptors: MW 544.14, ALogP 5.08, HBA 5, HBD 1, PSA 69.72, QED 0.45
Compound (SMILES): O=C(CCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: ZKUDYKATSJZZEJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 6888 nM (pChEMBL 5.159999847412109)
Descriptors: MW 558.17, ALogP 5.47, HBA 5, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): O=S(=O)(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: NGRSBEOWJSJJPL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 8734 nM (pChEMBL 5.059999942779541)
Descriptors: MW 580.2, ALogP 4.5, HBA 6, HBD 1, PSA 86.79, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCCC(C)C)CC2)c(OC)c1
InChIKey: GZEKBYKHVMXDNP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 593.81, ALogP 4.03, HBA 7, HBD 1, PSA 105.25, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CC3)CC2)c(OC)c1
InChIKey: JZKUQQJGKRTKRL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 577.77, ALogP 3.4, HBA 7, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): c1cncc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)c1
InChIKey: FPEIJQLXFHKLJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 1962 nM (pChEMBL 5.710000038146973)
Descriptors: MW 494.6, ALogP 4.04, HBA 8, HBD 1, PSA 87.99, QED 0.39
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: KSIUPYTYTKLWOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 470.58, ALogP 3.87, HBA 8, HBD 1, PSA 79.54, QED 0.47
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCNCC4)c3n2)c1
InChIKey: WCZSBHYATWRXOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 380.45, ALogP 1.96, HBA 8, HBD 2, PSA 88.33, QED 0.72
Compound (SMILES): Fc1ccccc1COc1ccccc1C1CCNCC1
InChIKey: CDVPUDLPRZVZHB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccc(Oc2cc(F)c(F)cc2C2CCNCC2)cc1
InChIKey: QCGAHDLRCVBZHH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 307.31, ALogP 4.36, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: MCTIWUDXKBCHRY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.5, ALogP 5.66, HBA 6, HBD 1, PSA 93.23, QED 0.37
Compound (SMILES): Fc1cccc(C2CCNCC2)c1OCc1ccccc1
InChIKey: ONPYWJJNTLFDAR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1cccc(OCc2ccccc2)c1C1CCNCC1
InChIKey: WEBWNOZIRPUGTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccc(COc2ccccc2C2CCNCC2)cc1
InChIKey: QJRQNVRAJVCSDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccc(C2CCNCC2)c(Oc2cccc(F)c2)c1
InChIKey: BBYFZRZFESDGLZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 285.36, ALogP 4.39, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1ccc(F)c(Oc2ccccc2C2CCNCC2)c1
InChIKey: QPPDVPUFQFPJKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 285.36, ALogP 4.39, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): c1ccc(Oc2ccccc2N2CCNCC2)cc1
InChIKey: VAXHGPCUAFNAQS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 254.33, ALogP 2.89, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): Fc1ccc(COc2ccc(F)cc2C2CCNCC2)cc1
InChIKey: DBVKCFHUKVYYIQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 303.35, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccc(COc2ccc(Cl)cc2C2CCNCC2)cc1
InChIKey: NSKFLKQWPVFAAE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 319.81, ALogP 4.53, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Fc1ccc(OCc2ccc(Cl)c(Cl)c2)c(C2CCNCC2)c1
InChIKey: ROZQUSZIXUCKCC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 354.25, ALogP 5.18, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Fc1ccc(Oc2ccccc2N2CCNCC2)cc1
InChIKey: VWVYZCFGGWGOMP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 272.32, ALogP 3.03, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Fc1cccc(Oc2ccccc2N2CCNCC2)c1
InChIKey: ZTEDPRVVBLHAKJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 272.32, ALogP 3.03, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): c1ccc(COc2ccccc2N2CCNCC2)cc1
InChIKey: PPQUPQGZDGZYJI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 268.36, ALogP 2.68, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Fc1ccccc1COc1ccccc1N1CCNCC1
InChIKey: XMQIWPUGABPALG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 286.35, ALogP 2.81, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): c1ccc(Oc2ccccc2C2CCNCC2)cc1
InChIKey: YWIYMDPWBAXEKQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 253.34, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: UBZDENXYJMPPFG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 615.66, ALogP 5.75, HBA 8, HBD 1, PSA 105.7, QED 0.23
Compound (SMILES): Fc1ccc(Oc2ccccc2C2CCNCC2)cc1
InChIKey: BXXRQIARNFYYBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(Oc2ccccc2)c1C1CCNCC1
InChIKey: PTVWULKTBHSTNS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1
InChIKey: GXFKPANENAOEOK-UTLPMFLDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 277.33, ALogP 2.12, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): O=C1C(Cc2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1
InChIKey: LCJMOOYZLAZDBK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 436.41, ALogP 4.09, HBA 4, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): Fc1cccc(C2CCNCC2)c1Oc1ccccc1
InChIKey: WWIFVPBPYYVHTD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(Oc2ccccc2C2CCNCC2)c1
InChIKey: WLJMFBUPVRQPDQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(Oc2cccc(F)c2C2CCNCC2)c1
InChIKey: IMXJQWVQVSZOKO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): O=C1/C(=C/c2ccccc2N2CCNCC2)SCCN1c1ccc(F)cc1F
InChIKey: YQANZQCQGNYBAC-MOSHPQCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 401.48, ALogP 3.5, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): c1ccc(OCc2ccccc2N2CCNCC2)cc1
InChIKey: WLIGTTARDYGFBV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 268.36, ALogP 2.68, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Fc1cccc(OCc2ccccc2N2CCNCC2)c1
InChIKey: IGKKFJKUWPDJDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 286.35, ALogP 2.81, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Fc1cccc(OCc2ccccc2N2CCNCC2)c1F
InChIKey: KETAEAPLSWORIE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 304.34, ALogP 2.95, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): c1ccc(N2CCNCC2)c(COc2ccccc2C2CC2)c1
InChIKey: OIRUCIGVEPJTON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 308.43, ALogP 3.55, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): Clc1cccc(Oc2ccccc2C2CCNCC2)c1
InChIKey: QHHWSRAVBLCPAI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 287.79, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-FAIWKWDXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha glucosidase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): Cc1ccc(C2CCNCC2)c(Oc2ccc(F)cc2)c1
InChIKey: MUPPOMFFBLBAKT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 285.36, ALogP 4.39, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): c1ccc(OCc2ccccc2C2CCNCC2)cc1
InChIKey: SYLMRMITUMFBTA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 267.37, ALogP 3.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(OCc2ccccc2C2CCNCC2)c1
InChIKey: LGSKMJOUAMVJKK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): c1ccc(COc2ccccc2C2CCNCC2)cc1
InChIKey: XJJHPGZYVOFINN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 267.37, ALogP 3.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1ccc(Oc2cccc(F)c2C2CCNCC2)cc1
InChIKey: WPYMMOOTBZOFOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): O=C1OC(c2ccc(O)c(S(=O)(=O)O)c2)(c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: OHTXTCNTQJFRIG-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 assessed as rate of glutathione-chloro-dinitro benzene conjugation
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 794.04, ALogP 5.1, HBA 8, HBD 4, PSA 175.5, QED 0.12
Compound (SMILES): c1ccc(C(OC2CCN(CCCc3nnn[nH]3)CC2)c2ccccc2)cc1
InChIKey: TZQGXAHOROZEKN-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 73900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 377.49, ALogP 3.4, HBA 5, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): O=C(c1ccccc1)c1cccs1
InChIKey: DWYFUJJWTRPARQ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 assessed as rate of glutathione-chloro-dinitro benzene conjugation
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 188.25, ALogP 2.98, HBA 2, HBD 0, PSA 17.07, QED 0.66
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)N[C@H]1CCOC1=O
InChIKey: UKODXSIQIJZFFJ-AWEZNQCLSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa LasR
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 286.33, ALogP 1.92, HBA 3, HBD 2, PSA 71.19, QED 0.82
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N[C@H]1CCOC1=O
InChIKey: ARMCPRYGJUZWON-JTQLQIEISA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa LasR
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 298.14, ALogP 1.42, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: APSUXPSYBJVPPS-YAUKWVCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Effect on binding affinity of mutational exchange of Glu297 in the Opioid receptor kappa 1 in transiently expressed rat cos-7 cells activity expressed as binding affinity.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncn1)CC2
InChIKey: GMCICJZIANWTML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.59, ALogP 4.8, HBA 6, HBD 0, PSA 67.79, QED 0.51
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C
InChIKey: OHIFKDNMHSXJFA-XAOJMSMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 479.67, ALogP 3.89, HBA 5, HBD 3, PSA 76.04, QED 0.59
Compound (SMILES): CCCCCCC(=O)N[C@H]1CCOC1=O
InChIKey: FTMZLSDESAOPSZ-VIFPVBQESA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Inhibition of Agrobacterium tumefaciens TraR
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 213.28, ALogP 1.39, HBA 3, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2cccc(Br)c2)N1
InChIKey: ODCAEXNEGXTNBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR127543 from 5-HT1B receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 296.17, ALogP 1.87, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): Cc1ccccc1NC1=NC(N)=NC(C)(C)N1
InChIKey: BSBZXWIQLSREJM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 231.3, ALogP 1.42, HBA 5, HBD 3, PSA 74.8, QED 0.68
Compound (SMILES): Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1
InChIKey: QGWNDRXFNXRZMB-GIMIYPNGSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 443.2, ALogP -2.45, HBA 12, HBD 7, PSA 252.57, QED 0.23
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C#N)C1c1cccs1
InChIKey: YKVPEDPSIBRJCY-AUWJEWJLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.51, ALogP 1.98, HBA 8, HBD 1, PSA 95.6, QED 0.72
Compound (SMILES): C[C@H](CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1)Oc1cccc(CC(=O)O)c1
InChIKey: XFIORQLIQIPEBM-XMMPIXPASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity to PXR by scintillation proximity binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 596.09, ALogP 8.48, HBA 3, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIKey: ZLJZDYOBXVOTSA-XMMPIXPASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity to PXR by scintillation proximity binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 596.09, ALogP 8.48, HBA 3, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2ccccc2)N1
InChIKey: JPHQETJAWFRRBM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 217.28, ALogP 1.11, HBA 5, HBD 3, PSA 74.8, QED 0.66
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1
InChIKey: FZRDTEBLFOXQQJ-UUASQNMZSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of membrane proximal catalytic domain of LAR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.25, ALogP 6.39, HBA 4, HBD 1, PSA 55.4, QED 0.37
Compound (SMILES): CCOC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: QVZUGQRQIVYFQX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 323.44, ALogP 2.81, HBA 7, HBD 1, PSA 78.1, QED 0.53