lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc(OC(F)(F)F)c1
InChIKey: UQXPLPXLTDWREH-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 454.49, ALogP 6.81, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(OC)cc1
InChIKey: RJDWQLQWIGSBFC-MQVPCNEGSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.52, ALogP 5.92, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1
InChIKey: ATZURZTXUAWVPY-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.94, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: PFSORLLYHQWOTI-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.49, ALogP 6.81, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): C[C@H](NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: DPKHRWMGXRDLLO-VIFPVBQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 327.33, ALogP 3.98, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: CEBFXUYKCDHZEP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 327.33, ALogP 3.77, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CCNC(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: XYMSMXPTPHUKFO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 251.23, ALogP 2.24, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccccc3)no2)s1)C(F)(F)F
InChIKey: LWIULHWFDLYIGE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.28, ALogP 4.21, HBA 5, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2nnc(-c3ccccc3)o2)s1)C(F)(F)F
InChIKey: LXLLDZJAYOJSSU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 324.28, ALogP 4.21, HBA 5, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2ncc(-c3ccccc3)s2)s1)C(F)(F)F
InChIKey: YBIMQPGGWANZSL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 339.36, ALogP 5.28, HBA 4, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccn(O)c(=O)c2)cc1
InChIKey: PJJGQOOKFTZAPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 400.34, ALogP 1.6, HBA 7, HBD 2, PSA 120.21, QED 0.65
Compound (SMILES): O=c1[nH]cnc2[nH]c(-c3ccnc(-c4ccc(F)cc4)c3)cc12
InChIKey: RXGFMJRWVVXOQS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 306.3, ALogP 3.12, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): O=c1[nH]cnc2[nH]c(-c3ccnc(-c4cccc(F)c4)c3)cc12
InChIKey: MRYUNVHMZVASDV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 306.3, ALogP 3.12, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)[nH]n2)ccc1OC(C)(C)C(=O)O
InChIKey: IFNFZYFWAKNNLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 449.55, ALogP 4.85, HBA 4, HBD 3, PSA 104.31, QED 0.48
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O
InChIKey: QWVAVDLPTMWMGV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.58, ALogP 4.87, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: BMCXRYMMKLEOTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.58, ALogP 4.87, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O
InChIKey: IHMYTWLHTOGGRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.55, ALogP 4.69, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): CCCCSc1nc(N)c2ncn(Cc3ccc([N+](=O)[O-])cc3)c2n1
InChIKey: QPMLCPHMKIWDIJ-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 358.43, ALogP 3.26, HBA 8, HBD 1, PSA 112.76, QED 0.23
Compound (SMILES): Nc1nc(SCc2ccccc2)nc2c1[nH]c(=O)c(=O)n2Cc1ccccc1
InChIKey: CCQMPJHOMKFSTQ-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 391.46, ALogP 2.4, HBA 7, HBD 2, PSA 106.66, QED 0.31
Compound (SMILES): CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccccc3)c2n1
InChIKey: QRSFJFCWTGHZCD-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 357.44, ALogP 2, HBA 7, HBD 2, PSA 106.66, QED 0.3
Compound (SMILES): Nc1nc(SC2CCCC2)nc2c1[nH]c(=O)c(=O)n2Cc1ccccc1
InChIKey: AXJAXCOHAVACBZ-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 369.45, ALogP 2.15, HBA 7, HBD 2, PSA 106.66, QED 0.54
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(Cl)cc1
InChIKey: LIXNFPLJNWIWDI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 282.17, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNC(C)c1ccc(Cl)cc1Oc1ccc(C)cc1
InChIKey: QDOMMYSGYWUWRB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 275.78, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CNC(C)c1ccc(Cl)cc1Oc1ccc(C)c(C)c1
InChIKey: WWJSYNMBTQKWCP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 289.81, ALogP 5.03, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CNCc1cc(Cl)ccc1Oc1ccc(C)c(C)c1
InChIKey: URIPXECKECEIEF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 9.81 nM (pChEMBL 8.010000228881836)
Descriptors: MW 275.78, ALogP 4.47, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1cc(Cl)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: MRDDAOFLRIQUHE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 5.73 nM (pChEMBL 8.239999771118164)
Descriptors: MW 316.62, ALogP 5.16, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CNCc1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChIKey: VUKSTBYHKMJOPK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 7.49 nM (pChEMBL 8.130000114440918)
Descriptors: MW 282.17, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(C)c(Cl)c1
InChIKey: AUAYVYITDWOTFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 296.2, ALogP 4.81, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3O[C@H](C)COC)[nH]c(=O)c2nn1C
InChIKey: WKISNFXGTYNPOO-OAHLLOKOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5 by scintillation proximity assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 519.63, ALogP 1.02, HBA 10, HBD 1, PSA 135.54, QED 0.44
Compound (SMILES): CCCN1CCN(S(=O)(=O)c2cnc(O[C@H](C)COC)c(-c3nc4c(CC)n(C)nc4c(=O)[nH]3)c2)CC1
InChIKey: OXYHJDREXPHWMX-MRXNPFEDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5 by scintillation proximity assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 533.66, ALogP 1.41, HBA 10, HBD 1, PSA 135.54, QED 0.41
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3O[C@H](C)COC)[nH]c(=O)c2nn1Cc1ccccn1
InChIKey: AXJKWRLSLUKVML-LJQANCHMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5 by scintillation proximity assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 596.71, ALogP 1.93, HBA 11, HBD 1, PSA 148.43, QED 0.27
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3O[C@H](C)COC)[nH]c(=O)c2nn1CCOC
InChIKey: ZAFPETYWHMLHGN-QGZVFWFLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5 by scintillation proximity assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 563.68, ALogP 1.13, HBA 11, HBD 1, PSA 144.77, QED 0.34
Compound (SMILES): CNC[C@@]1(O)Cc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: YIEXSVBTWQZEGZ-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 283.37, ALogP 2.62, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNCC1(O)Cc2ccccc2C1Sc1ccccc1C
InChIKey: RWLJNOQFNVGFMO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 299.44, ALogP 3.34, HBA 3, HBD 2, PSA 32.26, QED 0.91
Compound (SMILES): CNCC1(O)Cc2ccccc2C1Cc1ccccc1C
InChIKey: IOEFEBQWPLLQHN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 281.4, ALogP 2.83, HBA 2, HBD 2, PSA 32.26, QED 0.9
Compound (SMILES): CNC[C@]1(OC)Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: IFOBTLHRUXGTFC-RBUKOAKNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.28, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CCNCC1(O)Cc2ccccc2C1Oc1ccccc1C
InChIKey: FHGGWRRIFBYBAE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 297.4, ALogP 3.01, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): Cc1ccccc1OC1c2ccccc2CC1(O)CNCCO
InChIKey: WGJPAKIMPPHUPQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.4, ALogP 1.98, HBA 4, HBD 3, PSA 61.72, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1O
InChIKey: LQZKASAOOKCZKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 292.36, ALogP 1.75, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1
InChIKey: OZRQMWIPQPVTRT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.36, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): Clc1ccccc1Nc1ncc(-c2ccccc2)n2cncc12
InChIKey: NNBICZMPIJMWGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.78, ALogP 4.79, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2ccccc2)C1
InChIKey: CPUSZGGMULHGKM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 49160 nM (pChEMBL 4.309999942779541)
Descriptors: MW 373.48, ALogP 4.94, HBA 3, HBD 2, PSA 47.86, QED 0.64
Compound (SMILES): COc1ccc(OCCO)c(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIKey: DBQCOQGCPASFBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.34, ALogP 2.75, HBA 5, HBD 3, PSA 75.64, QED 0.56
Compound (SMILES): COc1ccc(OCCCO)c(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIKey: STXVAWQIESPKLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.36, ALogP 3.14, HBA 5, HBD 3, PSA 75.64, QED 0.41
Compound (SMILES): COC(=O)[C@H](CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: KPLRGTZARRCCQA-ZJLRUGLKSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human lysosomal beta-galactosidase assessed as inhibition of hydrolyzed 4-methylumbelliferone production after 30 mins by luminescence spectrophotometry
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 539.65, ALogP -0.34, HBA 10, HBD 5, PSA 159.87, QED 0.19
Compound (SMILES): COC(=O)CCCCCNC(=O)[C@H](CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: KIAVOUPXBIKGEF-SSPCLOMZSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human lysosomal beta-galactosidase assessed as inhibition of hydrolyzed 4-methylumbelliferone production after 30 mins by luminescence spectrophotometry
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 652.81, ALogP 0.33, HBA 11, HBD 6, PSA 188.97, QED 0.1
Compound (SMILES): COc1cc2[nH]c3c(=O)[nH]cc(-c4ccc(O)cc4)c3c2cc1OC
InChIKey: MKOGRTXXHLJYQA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET active protein by immunoblotting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.35, ALogP 3.4, HBA 4, HBD 3, PSA 87.34, QED 0.53
Compound (SMILES): COc1cc2c3c(-c4ccc(O)cc4)c[nH]c(=O)c3n(C)c2cc1OC
InChIKey: JIYDBXONPAAZPB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET active protein by immunoblotting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.37, ALogP 3.41, HBA 5, HBD 2, PSA 76.48, QED 0.59
Compound (SMILES): Cn1c2ccccc2c2c(-c3ccc(O)cc3)c[nH]c(=O)c21
InChIKey: TVBLFOLSJWLQNX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET active protein by immunoblotting
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 290.32, ALogP 3.39, HBA 3, HBD 2, PSA 58.02, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c1c(-c3ccc(O)cc3)c[nH]c(=O)c1n2C
InChIKey: NFHXKIISJSMBIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET active protein by immunoblotting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 320.35, ALogP 3.4, HBA 4, HBD 2, PSA 67.25, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
InChIKey: RUOLFWZIFNQQGH-DEOSSOPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.59, ALogP 3.74, HBA 3, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): CCN(CC)C(=O)[C@@H]1CCCN1C(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1C
InChIKey: ZCAVFHPSRPCIJJ-SANMLTNESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 490.65, ALogP 4.52, HBA 3, HBD 1, PSA 72.96, QED 0.65
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@@H]1C(=O)N(C)C
InChIKey: RUOLFWZIFNQQGH-XMMPIXPASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 462.59, ALogP 3.74, HBA 3, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C
InChIKey: XLUHPIGIVBYZLA-DEOSSOPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 478.66, ALogP 4.54, HBA 3, HBD 1, PSA 55.89, QED 0.66
Compound (SMILES): O=C(O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: SGFRFQXFCIOQLN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH at pH 9
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.42, ALogP 4.21, HBA 6, HBD 1, PSA 106.18, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FYVHPADZKHBHBV-KCBOUSQHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 603.89, ALogP 7.96, HBA 3, HBD 3, PSA 86.63, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FOBHBBTYJRZXOU-HLGZDHECSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 15440 nM (pChEMBL 4.809999942779541)
Descriptors: MW 513.76, ALogP 6.35, HBA 3, HBD 3, PSA 86.63, QED 0.38
Compound (SMILES): CC1(C)CC[C@]2(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BOBKRMCZDBZVBN-QRKROMSQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 16350 nM (pChEMBL 4.789999961853027)
Descriptors: MW 585.83, ALogP 6.58, HBA 4, HBD 4, PSA 123.93, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)Nc3ccc(C(=O)O)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: AAGZFGSRAZMRCS-RRLKWQEHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 575.83, ALogP 8.49, HBA 3, HBD 3, PSA 86.63, QED 0.32
Compound (SMILES): CC1(C)CC[C@]2(C(N)=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: NVQBNTKUZNYNRP-GTOFXWBISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 455.73, ALogP 6.63, HBA 2, HBD 2, PSA 63.32, QED 0.44
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1ccoc1
InChIKey: UXANYQKGZRIQIU-OJZQPWLLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.6, ALogP 6.05, HBA 3, HBD 2, PSA 62.47, QED 0.24
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCc1ccoc1
InChIKey: SDORQNDKGTVUEF-BXMGUHIDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.63, ALogP 6.44, HBA 3, HBD 2, PSA 62.47, QED 0.21
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1ccco1
InChIKey: BWDVKBYRMLPLCI-OJZQPWLLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 413.6, ALogP 6.05, HBA 3, HBD 2, PSA 62.47, QED 0.24
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCc1ccco1
InChIKey: OJPRRHVDGAPBDL-BXMGUHIDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain membrane in presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 561.2 nM (pChEMBL 6.25)
Descriptors: MW 427.63, ALogP 6.44, HBA 3, HBD 2, PSA 62.47, QED 0.21
Compound (SMILES): CO[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: RUSXEZDHZQNDSF-LSDHHAIUSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR transformylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 461.48, ALogP 0.69, HBA 8, HBD 6, PSA 210.72, QED 0.26
Compound (SMILES): CO[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: RUSXEZDHZQNDSF-GJZGRUSLSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR transformylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 461.48, ALogP 0.69, HBA 8, HBD 6, PSA 210.72, QED 0.26
Compound (SMILES): Nc1nc(N)c(CCCC2(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)SCCCS2)c(=O)[nH]1
InChIKey: QWVPZTYSIMAXEN-INIZCTEOSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR transformylase
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 535.65, ALogP 2.03, HBA 9, HBD 6, PSA 201.49, QED 0.25
Compound (SMILES): CN[C@@H](C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1)C(C)C
InChIKey: DFTFGLPAHCOAEP-TVSVWYSMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 455.73, ALogP 4.95, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: KJEBULYHNRNJTE-DHZHZOJOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.53, ALogP 4.28, HBA 8, HBD 1, PSA 117, QED 0.23
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1
InChIKey: SBPHRMWQRABGTR-SVBPBHIXSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 529.67, ALogP 3.84, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1
InChIKey: SATRSUYMLHSAMT-CLJLJLNGSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 529.67, ALogP 3.84, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): CS[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: GEZLAVXTPLTVRU-GJZGRUSLSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR transformylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 477.54, ALogP 1.41, HBA 8, HBD 6, PSA 201.49, QED 0.26
Compound (SMILES): Nc1nc(N)c(CCC[C@@H](O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: OGTRQJJZWHQCBC-UONOGXRCSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR transformylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 447.45, ALogP 0.04, HBA 8, HBD 7, PSA 221.72, QED 0.24
Compound (SMILES): CS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: GEZLAVXTPLTVRU-LSDHHAIUSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR transformylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 477.54, ALogP 1.41, HBA 8, HBD 6, PSA 201.49, QED 0.26
Compound (SMILES): Nc1nc(N)c(CCC[C@H](O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: OGTRQJJZWHQCBC-KBPBESRZSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR transformylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 447.45, ALogP 0.04, HBA 8, HBD 7, PSA 221.72, QED 0.24
Compound (SMILES): Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: GMLVQBYTPQKEQF-PYMCNQPYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR transformylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 527.46, ALogP 1.22, HBA 8, HBD 6, PSA 218.56, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NO)CC(C)C
InChIKey: MOPRTFSMCQNUCT-GJZGRUSLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.43, ALogP 1.02, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5)cc32)C(=O)NC4=O)CC1
InChIKey: FNLZQIHHIXKRNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.56, ALogP 3.69, HBA 6, HBD 2, PSA 77.81, QED 0.44
Compound (SMILES): CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5Cl)cc32)C(=O)NC4=O)CC1
InChIKey: PAPHKUWLLIXGAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 503, ALogP 4.34, HBA 6, HBD 2, PSA 77.81, QED 0.4
Compound (SMILES): CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5c(Cl)cccc5Cl)cc32)C(=O)NC4=O)CC1
InChIKey: XWVGCAPDXJMLLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 537.45, ALogP 5, HBA 6, HBD 2, PSA 77.81, QED 0.35
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCNc1ccccc1
InChIKey: IITXSCOJPQUGAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 461.52, ALogP 5.55, HBA 5, HBD 3, PSA 83.36, QED 0.23
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)n2N)c(S)cc1Cl
InChIKey: IAVLNAGDEVLRNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.88, ALogP 2.16, HBA 7, HBD 3, PSA 107.08, QED 0.46
Compound (SMILES): COc1cc2nc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n(N)c(=O)c2cc1OC
InChIKey: GREHNMOZAQQSPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.93, ALogP 2.18, HBA 9, HBD 3, PSA 125.54, QED 0.4
Compound (SMILES): O=C1c2ccccc2-c2nccc3cccc1c23
InChIKey: INSNNVNWDYCOBU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 3.45, HBA 2, HBD 0, PSA 29.96, QED 0.46
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCNc1ccccc1
InChIKey: HQSJZRYRIFULRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 495.97, ALogP 6.21, HBA 5, HBD 3, PSA 83.36, QED 0.19
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCNc1ccccc1
InChIKey: SEATYWORIJHESC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 530.41, ALogP 6.86, HBA 5, HBD 3, PSA 83.36, QED 0.17
Compound (SMILES): CN(C)CCNC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: YYTBIHCHRVOCPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.53, ALogP 3.12, HBA 6, HBD 3, PSA 103.67, QED 0.36
Compound (SMILES): CN(C)CCNC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ZNZRFYPQHVCBOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 504.97, ALogP 3.77, HBA 6, HBD 3, PSA 103.67, QED 0.33
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cscc3c(=O)n2N)c(S)cc1Cl
InChIKey: GOMLEAUEMYNODG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 402.91, ALogP 2.22, HBA 8, HBD 3, PSA 107.08, QED 0.46
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccsc3c(=O)n2N)c(S)cc1Cl
InChIKey: QGJCPIPVSPYYRE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 402.91, ALogP 2.22, HBA 8, HBD 3, PSA 107.08, QED 0.46
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cc(C(C)(C)C)sc3c(=O)n2N)c(S)cc1Cl
InChIKey: OOEDXACLPVGRIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 459.02, ALogP 3.52, HBA 8, HBD 3, PSA 107.08, QED 0.41
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3scc(C)c3c(=O)n2N)c(S)cc1Cl
InChIKey: XKWIDVCZIJINNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 416.94, ALogP 2.53, HBA 8, HBD 3, PSA 107.08, QED 0.45
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3sc(C)c(C)c3c(=O)n2N)c(S)cc1Cl
InChIKey: JDLIGDZVFBWYDE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 430.96, ALogP 2.84, HBA 8, HBD 3, PSA 107.08, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(C)=O)nc3)c2cc1OC
InChIKey: IYWCSVSFIJAOCK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 339.35, ALogP 3.4, HBA 6, HBD 1, PSA 82.57, QED 0.77
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccccc4)nc3)c2cc1OC
InChIKey: DDJPNYBAIMMFRO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.45, ALogP 4.62, HBA 6, HBD 1, PSA 82.57, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccccn4)nc3)c2cc1OC
InChIKey: AYYOTPCUBCVEES-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.44, ALogP 4.02, HBA 7, HBD 1, PSA 95.46, QED 0.49
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)O
InChIKey: NBFUBQZWLQRDFS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 370.8, ALogP 3.73, HBA 6, HBD 3, PSA 110.36, QED 0.61
Compound (SMILES): CN(C)CCNC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4c(Cl)cccc4Cl)cc21)C(=O)NC3=O
InChIKey: BNQBDBVYIMKEKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 539.42, ALogP 4.43, HBA 6, HBD 3, PSA 103.67, QED 0.3
Compound (SMILES): CNCC(O)Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: AKRLJMPQUMPSSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.89, ALogP 3.28, HBA 6, HBD 4, PSA 103.59, QED 0.35
Compound (SMILES): CN(C)CC(O)Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: RRJZVKWSZFBVPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.92, ALogP 3.63, HBA 6, HBD 3, PSA 94.8, QED 0.39
Compound (SMILES): O=C(O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: JDARUOOLJCFUOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 400.39, ALogP 3.53, HBA 5, HBD 3, PSA 108.63, QED 0.45
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3n[nH]cc3c(=O)n2N)c(S)cc1Cl
InChIKey: XXKLHBWKIHKIBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.85, ALogP 0.88, HBA 8, HBD 4, PSA 135.76, QED 0.39
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)n2Cc2ccco2)c(S)cc1Cl
InChIKey: GWCWBBJIAQRAOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 461.95, ALogP 4.09, HBA 7, HBD 2, PSA 94.2, QED 0.44
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cscc3c(=O)n2Cc2ccccc2)c(S)cc1Cl
InChIKey: KXBLDOASQRKYMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 478.02, ALogP 4.56, HBA 7, HBD 2, PSA 81.06, QED 0.41
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccsc3c(=O)n2Cc2ccccc2)c(S)cc1Cl
InChIKey: FGWFYZYCRFCCFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 478.02, ALogP 4.56, HBA 7, HBD 2, PSA 81.06, QED 0.41
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccsc3c(=O)n2Cc2ccco2)c(S)cc1Cl
InChIKey: QWFYSEWCNFXZPT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 467.98, ALogP 4.15, HBA 8, HBD 2, PSA 94.2, QED 0.43
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC4CCCCC4)nc3)c2cc1OC
InChIKey: ILWUKCBZAKGGQN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.49, ALogP 4.89, HBA 6, HBD 2, PSA 94.6, QED 0.59
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NCCc4ccccc4)nc3)c2cc1OC
InChIKey: PZWAFATUEHSEFY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 444.49, ALogP 4.8, HBA 6, HBD 2, PSA 94.6, QED 0.41
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NCC(=O)N4CCCC4)nc3)c2cc1OC
InChIKey: PSJWZNOEQQDVFH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 451.48, ALogP 3.18, HBA 7, HBD 2, PSA 114.91, QED 0.57
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NCC(=O)N4CCCCC4)nc3)c2cc1OC
InChIKey: RGPBGCXXERGXLD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.51, ALogP 3.57, HBA 7, HBD 2, PSA 114.91, QED 0.55
Compound (SMILES): COC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: VMWBVIFBGIIXSH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.82, ALogP 3.82, HBA 7, HBD 2, PSA 99.36, QED 0.62
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)OCCN1CCOCC1
InChIKey: KTEDMAIKTUKLAP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 483.96, ALogP 3.52, HBA 9, HBD 2, PSA 111.83, QED 0.44
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)Nc1ccccc1
InChIKey: CYQGGEIFCSVNDW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 445.91, ALogP 5.29, HBA 6, HBD 3, PSA 102.16, QED 0.36
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NCCN1CCCCC1
InChIKey: BQGLDSZPKUBDDR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 481, ALogP 4.25, HBA 7, HBD 3, PSA 105.4, QED 0.42
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1csc([N+](=O)[O-])c1
InChIKey: BFXZVLKEWGJGLR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 414.31, ALogP 4.36, HBA 5, HBD 1, PSA 75.48, QED 0.58
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: LTJXJHFAIGYYPR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 408.93, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): C[N+](C)([O-])c1ccnc2sc3c(=O)n(C4CCCCCC4)cnc3c12
InChIKey: LUSCBQWWFRINMZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 358.47, ALogP 3.97, HBA 6, HBD 0, PSA 70.84, QED 0.39
Compound (SMILES): O=C(O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: IVBKIOMQAMHICT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 434.84, ALogP 4.18, HBA 5, HBD 3, PSA 108.63, QED 0.42