lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(O)CCCN(CCCCCC(=O)O)S(C)(=O)=O
InChIKey: WPTYIXZEPBHXPQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 351.51, ALogP 2.61, HBA 4, HBD 2, PSA 94.91, QED 0.44
Compound (SMILES): CCCCc1ccc(CN(CCCCOCC(=O)O)S(C)(=O)=O)cc1
InChIKey: LEMTUKURILRYMX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 371.5, ALogP 2.67, HBA 4, HBD 1, PSA 83.91, QED 0.54
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)CCC4)ccc2c1
InChIKey: SMAZBHFMJBNRRQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.4, ALogP 3.86, HBA 2, HBD 3, PSA 78.97, QED 0.5
Compound (SMILES): CCCCc1ccc(CN(c2ccccc2CCCC(=O)O)S(C)(=O)=O)cc1
InChIKey: LMZPOLLSKTVDFU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 403.54, ALogP 4.4, HBA 3, HBD 1, PSA 74.68, QED 0.6
Compound (SMILES): CCCCc1ccc(CN(c2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIKey: FDWQOVZKUZZVBT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 389.52, ALogP 4.01, HBA 3, HBD 1, PSA 74.68, QED 0.67
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)cccc2o1
InChIKey: YVVGKLVGPBLZJE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 310.35, ALogP 4.03, HBA 4, HBD 0, PSA 48.67, QED 0.49
Compound (SMILES): c1ccc(OCCCCOc2cccc3occc23)cc1
InChIKey: BVNFAUAGGNZVBN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 282.34, ALogP 4.67, HBA 3, HBD 0, PSA 31.6, QED 0.59
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
InChIKey: DCSUBABJRXZOMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 receptor using the rat tunica muscularis mucosae (TMM) esophagus strip assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): COCCOCOc1cc(C)c(-c2ccc(CC(=O)O)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: HDBFHIYGUZDEQB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Transactivation of Gal4-LBD fused mouse RXRalpha (218 to 467) transfected in african green monkey CV1 cells assessed as luciferase activity at after 6 hrs by Dual-light chemiluminescent assay
Measurement: EC50 = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 499.05, ALogP 6.41, HBA 4, HBD 1, PSA 64.99, QED 0.3
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: MLASXHHBHIILFK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 5642 nM (pChEMBL 5.25)
Descriptors: MW 442.56, ALogP 4.8, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): O=C1NC(=S)/C(=C/c2cccc(Br)c2)S1
InChIKey: QTLRJJODRZUIPD-YVMONPNESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 300.2, ALogP 3.57, HBA 3, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)OC(C)(C)C
InChIKey: DRQXKGKHOSMCBP-LJQANCHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 604.61, ALogP 2.75, HBA 10, HBD 5, PSA 207.02, QED 0.15
Compound (SMILES): COCCC(CN(C(=O)C(=O)O)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)O
InChIKey: BCGYMXXGBPUVOR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 703.74, ALogP 2.74, HBA 11, HBD 5, PSA 227.33, QED 0.09
Compound (SMILES): C[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)C1CCCCC1
InChIKey: QUZHLTJLNYIHQV-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 3567 nM (pChEMBL 5.449999809265137)
Descriptors: MW 462.63, ALogP 5.57, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): CN1C[C@H]2CCN(c3cccc(-c4ccccc4)c3)[C@H]2C1
InChIKey: XFQDRZQUCAISDF-MJGOQNOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 278.4, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@@H](CN1NNc2c1nc(N)[nH]c2=O)OCP(=O)(O)O
InChIKey: QUUFIELQBMFQPQ-BYPYZUCNSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 306.22, ALogP -1.46, HBA 8, HBD 6, PSA 165.83, QED 0.35
Compound (SMILES): C[C@H](CN1c2nc(N)[nH]c(=O)c2NC1Br)OCP(=O)(O)O
InChIKey: AOXUTPPKHNPZPN-WZIMWHJTSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 384.13, ALogP -0.2, HBA 7, HBD 5, PSA 153.8, QED 0.26
Compound (SMILES): CCCC(CCC)n1cc(Cl)nc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O
InChIKey: MSOAPOMJCZLCIY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 456.72, ALogP 7.11, HBA 4, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): Cc1sc(NC(=S)N(C)C2CCCCC2)c(C(=O)O)c1C
InChIKey: MEZMTOVQURDHAL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 326.49, ALogP 4.02, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1
InChIKey: LXHWHNNNXKEUAG-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): NC(=O)c1ccc(C#Cc2ccccc2)nc1
InChIKey: XQLNNYAUKUXNKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 222.25, ALogP 1.58, HBA 2, HBD 1, PSA 55.98, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: JEISSDSFUGGGDR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.46, ALogP 4.19, HBA 6, HBD 3, PSA 127.31, QED 0.37
Compound (SMILES): COCC(COC)n1cc(Cl)nc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O
InChIKey: FYQWKRTVYNNEHB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 460.67, ALogP 4.8, HBA 6, HBD 1, PSA 65.38, QED 0.64
Compound (SMILES): C[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1=O
InChIKey: TZQHQAPLUMWWCE-SSDOTTSWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 393.1, ALogP 5.57, HBA 4, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): C[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(C#N)cc2Cl)c1=O
InChIKey: PMRNKYWNCWTMBT-MRVPVSSYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 383.67, ALogP 4.79, HBA 5, HBD 1, PSA 70.71, QED 0.82
Compound (SMILES): CSc1ccc(/C=C2/C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: NEQPIGQSLNSVDO-JYRVWZFOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Competitive inhibition of mouse COX2 under reduced substrate concentration by TLC
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 326.39, ALogP 4.96, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=C(NCc1ccsc1)c1ccc(C#Cc2ccccc2)nc1
InChIKey: BFGPEZRNJVDHQO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 318.4, ALogP 3.47, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1cc(Nc2nc(Oc3ccccc3)nc3ccccc23)n[nH]1
InChIKey: HPMITVJMOXAXLV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 317.35, ALogP 4.2, HBA 5, HBD 2, PSA 75.72, QED 0.59
Compound (SMILES): CN1CCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)CC1
InChIKey: YPPUNSNGRWFNJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 304.39, ALogP 2.47, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(Cl)cc3)nc3ccccc23)n[nH]1
InChIKey: KTRJFPLINHVYDK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.87, ALogP 5.21, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: ZNCDKJKXQFEVPQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 503.51, ALogP 3.85, HBA 6, HBD 3, PSA 119.11, QED 0.37
Compound (SMILES): C[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(Cl)cc2C#N)c1=O
InChIKey: VDBVVDAYGTXOHJ-MRVPVSSYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.67, ALogP 4.79, HBA 5, HBD 1, PSA 70.71, QED 0.82
Compound (SMILES): Cc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C
InChIKey: KMNGIBWEGBKKGP-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 331.85, ALogP 4.54, HBA 4, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): Oc1cccc(Nc2nc(-c3ccccc3)cs2)c1
InChIKey: AGQNMYLPVLOPBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 268.34, ALogP 4.26, HBA 4, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: ARYUXFNGXHNNDM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3COc3ccccn3)c2n1
InChIKey: YIXDCGWRIXGYNS-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.95, ALogP 5.55, HBA 7, HBD 0, PSA 74.95, QED 0.31
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3CNC(=O)C3CCCCC3)c2n1
InChIKey: QUNIRDORWCGMDO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.62, ALogP 5.42, HBA 6, HBD 1, PSA 81.93, QED 0.38
Compound (SMILES): Cc1cc(Cl)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C#N
InChIKey: MGEHVYLQBJLVAG-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 363.25, ALogP 4.44, HBA 5, HBD 1, PSA 70.71, QED 0.87
Compound (SMILES): C[C@H](C1CC1)n1cc(Cl)nc(Nc2cc3c(cc2Cl)COC3)c1=O
InChIKey: ISTVOPWEEMUDPG-SECBINFHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.25, ALogP 4.29, HBA 5, HBD 1, PSA 56.15, QED 0.88
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccccc3O)n2)c(O)c1
InChIKey: RWHLSRKHTPKPEQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.34, ALogP 3.67, HBA 6, HBD 4, PSA 85.61, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1
InChIKey: GMKDMJZFYJLARY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 313.34, ALogP 4.17, HBA 6, HBD 2, PSA 88.29, QED 0.56
Compound (SMILES): COc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1OC
InChIKey: LPIMYXVAEGCNPJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 393.47, ALogP 4.57, HBA 7, HBD 2, PSA 84.95, QED 0.46
Compound (SMILES): COc1nc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: UYSNCZHSYFZFQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.68, ALogP 2.39, HBA 4, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): COc1ccc(CNc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: JCRACLXVKBMSFI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.44, ALogP 5.42, HBA 5, HBD 2, PSA 76.38, QED 0.39
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIKey: ATUGFOWGVANOHQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 404.5, ALogP 4.9, HBA 6, HBD 3, PSA 95.59, QED 0.4
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ncn1
InChIKey: ASKVSPFHGNOKGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on thallium flux
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.23, ALogP 1.13, HBA 5, HBD 1, PSA 77, QED 0.85
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2c(C)cc(C)cc2C)c1=O
InChIKey: GLUAGXWOZAAPFZ-OAHLLOKOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 345.87, ALogP 4.93, HBA 4, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): C[C@H](C(=O)NCCc1ccc(O)c(O)c1)c1cccc(Oc2ccccc2)c1
InChIKey: CECXAXJMMNBDRN-INIZCTEOSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of exogenously transfected human Gli1-mediated transcriptional activity in mouse C3H10T1/2 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 377.44, ALogP 4.35, HBA 4, HBD 3, PSA 78.79, QED 0.53
Compound (SMILES): NC(N)=N/N=C\c1ccc(/C=N\N=C(N)N)cc1
InChIKey: DJQYBCUFGZTQSR-KNBRTIFXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 246.28, ALogP -1.1, HBA 4, HBD 4, PSA 153.52, QED 0.3
Compound (SMILES): Cc1cc(C)n(CC(O)COc2ccc3ccccc3c2)n1
InChIKey: QTJWJWWKZDWHOB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.37, ALogP 3.09, HBA 4, HBD 1, PSA 47.28, QED 0.79
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N1CCC2(CCCCC2)C1
InChIKey: SINGEUOUTKKPEF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli by HTRF assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 291.82, ALogP 4.07, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(C)(C(=O)N1CCC2(CCCCC2)C1)c1ccccc1
InChIKey: HTADOAWPLXDURZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 285.43, ALogP 4.15, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): C[C@@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(C#N)cc2Cl)c1=O
InChIKey: PMRNKYWNCWTMBT-QMMMGPOBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 383.67, ALogP 4.79, HBA 5, HBD 1, PSA 70.71, QED 0.82
Compound (SMILES): CCCC(C(=O)c1ccc(N)cc1)N1CCCC1
InChIKey: DUNXFOYJTLLKNQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human dopamine transporter expressed in mouse N2A cells by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 246.35, ALogP 2.72, HBA 3, HBD 1, PSA 46.33, QED 0.64
Compound (SMILES): CCC1=C(OC)C(=O)C(CCCCCCCCCCC(C)=O)=C(C)C1=O
InChIKey: YLBJAESVCGODNW-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Displacement of Atto700-HA from Bordetella / Alcaligenes strain FB188 HDAH by fluorescence anisotropy
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.51, ALogP 5.26, HBA 4, HBD 0, PSA 60.44, QED 0.33
Compound (SMILES): CCCCCCCCCCCC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WSCDWZJDWCECAQ-YVNZXXDUSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Displacement of Atto700-HA from Bordetella / Alcaligenes strain FB188 HDAH by fluorescence anisotropy
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 580.71, ALogP 0.9, HBA 12, HBD 6, PSA 184.6, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2cccc(C(=O)O)c2)cc1
InChIKey: FBYIRGVNCGRCHQ-WOJGMQOQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 332.38, ALogP 1.69, HBA 4, HBD 2, PSA 109.82, QED 0.78
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cc(Br)c[nH]1
InChIKey: ZTYKAZHGHHZJJO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 485.22, ALogP 3.99, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): CCCCCC1OC1CC#CCCCCCCCC(=O)O
InChIKey: YTGGYZJMQYKCSN-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Displacement of Atto700-HA from Bordetella / Alcaligenes strain FB188 HDAH by fluorescence anisotropy
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.43, ALogP 4.54, HBA 2, HBD 1, PSA 49.83, QED 0.33
Compound (SMILES): Fc1ccccc1/C=N/Cc1ccccc1
InChIKey: IKAOKXYVBPMBSS-LFIBNONCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 213.25, ALogP 3.44, HBA 1, HBD 0, PSA 12.36, QED 0.69
Compound (SMILES): O=S(=O)(O)c1ccc(/C=N/Cc2ccccc2)o1
InChIKey: HVNACOSKTUOOBC-UKTHLTGXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.29, ALogP 2.15, HBA 4, HBD 1, PSA 79.87, QED 0.68
Compound (SMILES): O=S(=O)(O)c1ccc(CNCc2ccccc2)o1
InChIKey: XSELUGDRPCBUOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 267.31, ALogP 1.82, HBA 4, HBD 2, PSA 79.54, QED 0.81
Compound (SMILES): CN1C[C@@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1
InChIKey: CXRCFQKCULIFAC-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(c2)CC[C@]24CN(C)C[C@H]2CC[C@@H]34)c1
InChIKey: AAYGPIMYNPLWPB-NHTMILBNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 345.49, ALogP 4.93, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)CC2
InChIKey: MZZUETJXSRAUTC-XTEPFMGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 552.74, ALogP 3.61, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIKey: LZTPFCBJSVLNNR-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.43, ALogP 4.18, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): COc1cc(Br)c2c(c1)CCN2c1nc(Cl)cn([C@H](C)C2CC2)c1=O
InChIKey: KZDOIIBNZVBBES-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 424.73, ALogP 4.33, HBA 5, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CCN(CC)C(=O)Nc1ccccc1C(=O)O
InChIKey: PYYMHUIREWOXKN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 236.27, ALogP 2.26, HBA 2, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): O=[N+]([O-])O[C@H]1CC=CC[C@@H]1O
InChIKey: VRAVUGJUPWWAIA-WDSKDSINSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 159.14, ALogP 0.27, HBA 4, HBD 1, PSA 72.6, QED 0.36
Compound (SMILES): O=[N+]([O-])O[C@H]1CCCC[C@@H]1O
InChIKey: GVSCAKVHXWAQQJ-WDSKDSINSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 161.16, ALogP 0.5, HBA 4, HBD 1, PSA 72.6, QED 0.47
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)cc13)N(C)S(=O)(=O)CC2
InChIKey: GXBZBNGARSSJGU-JTHBVZDNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 484.62, ALogP 1.9, HBA 6, HBD 3, PSA 103.67, QED 0.45
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)NS(=O)(=O)CC2
InChIKey: WPHAMDWBDNXCBJ-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 576.72, ALogP 3.46, HBA 7, HBD 4, PSA 121.69, QED 0.22
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(CC)S(=O)(=O)CC2
InChIKey: VHIKANGIVZQCPI-XTEPFMGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 568.74, ALogP 2.84, HBA 7, HBD 3, PSA 112.9, QED 0.35
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OCC(=O)O)c1
InChIKey: XLJAGICJAKVSJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 517.89, ALogP 6.24, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): Cc1cccc2c1CC[C@H](CN1CCC(c3c(Cl)cccc3Cl)CC1)C[C@@H]2O
InChIKey: OHRDCQFCAWLDBP-SBUREZEXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 418.41, ALogP 6.17, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): COc1ccc(Nc2nccn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: OWMQCDOIWCGTGY-SECBINFHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.33, ALogP 3.38, HBA 6, HBD 1, PSA 69.04, QED 0.89
Compound (SMILES): COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: FZAUHCBIADRJSU-MRVPVSSYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 388.78, ALogP 4.03, HBA 6, HBD 1, PSA 69.04, QED 0.84
Compound (SMILES): COc1ccc(Nc2nc(C)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: HQLYOMBBYKTPBV-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 368.36, ALogP 3.69, HBA 6, HBD 1, PSA 69.04, QED 0.87
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCOCC1
InChIKey: SKDLDQTXYBOMRY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.25, ALogP 1.25, HBA 3, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): CN(C)CCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br
InChIKey: QXIUURDYFXPCQP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 476.23, ALogP 4.19, HBA 4, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc3ccccc23)n[nH]1
InChIKey: XLXSRNTZHMLTMP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 416.51, ALogP 4.9, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CCOC(=O)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccc(Cl)cc2Cl)cn3CC)CC1
InChIKey: FBRZJFVWQBQHLK-UHFFFAOYSA-N
Target: Glycoprotein G (SINGLE PROTEIN), Henipavirus nipahense
UniProt: Q9IH62
Assay: Inhibition of Nipah virus glycoprotein G/F-mediated cell-cell fusion expressed in african green monkey Vero cells after 24 hrs relative to untreated control
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 548.44, ALogP 5.18, HBA 6, HBD 1, PSA 80.64, QED 0.41
Compound (SMILES): CN1CCCC(COc2ccc(CCNC(=O)c3cc(Br)cs3)cc2Br)C1
InChIKey: BEVOVTPAOFRXPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 516.3, ALogP 4.97, HBA 4, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc[nH]n3)c3ccccc3n2)cc1
InChIKey: WHSOGGOFMJGWDM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 376.45, ALogP 4.21, HBA 6, HBD 3, PSA 95.59, QED 0.45
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: DVSBIKLKENVWGG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 489.48, ALogP 3.59, HBA 6, HBD 3, PSA 133.1, QED 0.38
Compound (SMILES): CCC[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: ZFQAHULOEMHEDO-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 559.97, ALogP 7.41, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCCC(CCC)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O
InChIKey: PCARLPUTXSVWJY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 377.92, ALogP 5.41, HBA 5, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): CN1CC[C@@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21
InChIKey: OTUQJXJHMKWSBD-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(Br)cc3)[C@H]2C1
InChIKey: JQFMTRCQEFPEMJ-MFKMUULPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 281.2, ALogP 2.59, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(C)cc(Nc3cc(C)[nH]n3)n2)cc1
InChIKey: NHMACPMXYHTADL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 368.47, ALogP 4.06, HBA 6, HBD 3, PSA 95.59, QED 0.57
Compound (SMILES): COc1ccccc1Cn1c(Nc2ccc(S(N)(=O)=O)cc2)nc2cc(C(N)=O)ccc21
InChIKey: NNGKXLSECUYSPH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.51, ALogP 2.58, HBA 7, HBD 3, PSA 142.33, QED 0.39
Compound (SMILES): CC(Oc1cccc2ccccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: FTMVBXPUBUANMQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.82, ALogP 5.21, HBA 4, HBD 0, PSA 39.94, QED 0.51
Compound (SMILES): Cc1ccccc1Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1
InChIKey: WCZTWGFKOHIQOD-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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 293.32, ALogP 3.13, HBA 2, HBD 2, PSA 70.16, QED 0.78
Compound (SMILES): N[C@@H](CCC(=O)N[C@H](CCC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIKey: MCKVGFOAKZUTCG-JHEYCYPBSA-N
Target: Glyoxalase I (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P50107
Assay: Inhibition of yeast glyoxalase 1
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 503.31, ALogP -0.17, HBA 7, HBD 6, PSA 199.36, QED 0.17
Compound (SMILES): CN1C[C@H]2CCN(c3ccc4cc(-c5ccc(F)cc5)ccc4c3)[C@H]2C1
InChIKey: ZAPWOWKWVZEYMC-OFNKIYASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 346.45, ALogP 4.79, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CCN(O)C(=O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIKey: MUAITXNWRMAXTE-QNTKWALQSA-N
Target: Glyoxalase I (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P50107
Assay: Inhibition of yeast glyoxalase 1
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 503.31, ALogP -0.45, HBA 7, HBD 6, PSA 199.36, QED 0.16
Compound (SMILES): COC(=O)Cc1cc(O)cc(O)c1
InChIKey: LMLSBPHXMGSGCR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 490000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 182.18, ALogP 0.81, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): C[C@H](Oc1ccnc2ccccc12)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: HXJDAZQCLMWSPZ-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.25, ALogP 5.26, HBA 5, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): O=C(O)c1c[nH]c2ccc(Cc3cccc(Cl)c3)cc2c1=O
InChIKey: TVDJKFVGGSSMOS-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.74, ALogP 3.47, HBA 2, HBD 2, PSA 70.16, QED 0.78
Compound (SMILES): CCNC(=O)c1cc2c(-c3ccccc3)nc(N)nc2s1
InChIKey: LHJVNLIKNRRSMN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 298.37, ALogP 2.69, HBA 5, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): CCNC(=O)c1cc2c(-c3ccc(C#N)cc3C)nc(N)nc2s1
InChIKey: ZUIRRFVWIHDBRR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.41, ALogP 2.87, HBA 6, HBD 2, PSA 104.69, QED 0.76
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCC#N)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: QUZZWYGVVPGASL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.3, ALogP 3.9, HBA 7, HBD 2, PSA 113.92, QED 0.64
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCCNCCOC)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: SZHAICFRANHMKQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 484.41, ALogP 3.61, HBA 8, HBD 3, PSA 111.39, QED 0.38
Compound (SMILES): CSc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: ZMVDAQVAKLTNRL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from wild type human cloned dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.56, ALogP 3, HBA 6, HBD 1, PSA 52.88, QED 0.48
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCNC(=S)NCCCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIKey: XNAJNCHWPBDVKR-IQAJIHCFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1513.84
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)CSCCNC(=S)NCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cn1C
InChIKey: PENABDXTRKXMIW-PZVMULSCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 906.12, ALogP 3.45, HBA 13, HBD 7, PSA 213.64, QED 0.09
Compound (SMILES): CC(=O)NCCCN(C)CCCNC(=S)NCCSCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: LGPMLEYFPBDEAP-QXZCLTAKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 680.95, ALogP 2.95, HBA 8, HBD 5, PSA 131, QED 0.14
Compound (SMILES): C#CCNC(=N)NCCCCN
InChIKey: AQGUAGNTKCUCHX-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 168.24, ALogP -0.53, HBA 2, HBD 4, PSA 73.93, QED 0.19
Compound (SMILES): N=C(NC/C=C/c1ccccc1)NCCCCCN
InChIKey: WQKUMVSGQFLXET-JXMROGBWSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 260.39, ALogP 1.94, HBA 2, HBD 4, PSA 73.93, QED 0.33
Compound (SMILES): CC(C)ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1
InChIKey: UMEYNLZNXJZVAP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant MMP16
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 448.59, ALogP 4.34, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C(O)C1CCN(CCOc2ccc3[nH]ccc3c2)CC1
InChIKey: WEUOMMCSMCVWHD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry
Measurement: IC50 = 966000 nM (pChEMBL 3.0199999809265137)
Descriptors: MW 288.35, ALogP 2.34, HBA 3, HBD 2, PSA 65.56, QED 0.89
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(Cc3nnn[nH]3)n2C1
InChIKey: QZCCYBUEFNCWHH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level using RP-HPLC method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 403.92, ALogP 5.16, HBA 4, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(Oc1cccc2ccccc12)c1ccccc1
InChIKey: JUCNFUWQDHEFCI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.87, ALogP 6.25, HBA 2, HBD 1, PSA 38.33, QED 0.44
Compound (SMILES): CC(C)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIKey: GOAIEZIUJNGELQ-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 390.27, ALogP 5.18, HBA 3, HBD 1, PSA 59.3, QED 0.67
Compound (SMILES): CN(C(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1
InChIKey: NVYKQBNXANZQEW-YABDQXBESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 611.65, ALogP 3.67, HBA 7, HBD 4, PSA 190.85, QED 0.3
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1/C=C/CO)c1ccccc1C(=O)O
InChIKey: HRCHJNMRGOQZOI-FNORWQNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.32, ALogP 2.14, HBA 4, HBD 3, PSA 115.14, QED 0.72