lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(CN1CCN(c2ccccn2)CC1)OC
InChIKey: QCUYOTOCPIEGQR-ATJXCDBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 2.92, HBA 6, HBD 0, PSA 50.19, QED 0.54
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: LTGDHABJFBCULP-WHCXFUJUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.37, ALogP 2.53, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: GGUWFBJTYKFSCP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.17, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): CCOc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: ONHSKXIMNULGCU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 372.38, ALogP 3.98, HBA 4, HBD 3, PSA 91.42, QED 0.47
Compound (SMILES): CSc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: LKGYNKMSNWPZOA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 374.42, ALogP 4.3, HBA 4, HBD 3, PSA 82.19, QED 0.36
Compound (SMILES): N#Cc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: CPKILSRDHXNBBP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 353.34, ALogP 3.45, HBA 4, HBD 3, PSA 105.98, QED 0.46
Compound (SMILES): O=C1NC(=O)c2c1c(C1CCNC1)cc1[nH]c3ccc(O)cc3c21
InChIKey: DTBZUQVSRVXTRS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.34, ALogP 1.99, HBA 4, HBD 4, PSA 94.22, QED 0.52
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccncc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: WDFNHVIGTMWPQV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 329.31, ALogP 2.97, HBA 4, HBD 3, PSA 95.08, QED 0.47
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl
InChIKey: QBMRBRMWFXMMQU-PTGBLXJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.32, ALogP 3.95, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl
InChIKey: QBMRBRMWFXMMQU-NKFKGCMQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.32, ALogP 3.95, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): O/N=C(\CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: JTFASLDIMUTFOK-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 3, HBA 5, HBD 1, PSA 51.96, QED 0.5
Compound (SMILES): O/N=C(/CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: JTFASLDIMUTFOK-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 3, HBA 5, HBD 1, PSA 51.96, QED 0.5
Compound (SMILES): Cc1cccc(/C(=N\O)C(O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: ICPYNMWGXFFVKR-XUTLUUPISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 1.75, HBA 6, HBD 2, PSA 72.19, QED 0.49
Compound (SMILES): CC(C)c1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: TUIXJHJQVKMVGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.79, ALogP 5.86, HBA 5, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): C[S+]([O-])c1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: WLMOSNVAIZRWBL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 390.42, ALogP 3.31, HBA 4, HBD 3, PSA 105.25, QED 0.36
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1[N+](=O)[O-])cc1[nH]c3ccc(O)cc3c21
InChIKey: ZICPUCCVCNBZJC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 373.32, ALogP 3.49, HBA 5, HBD 3, PSA 125.33, QED 0.28
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccnc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: CDCUQSKHGUQLSL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 329.31, ALogP 2.97, HBA 4, HBD 3, PSA 95.08, QED 0.47
Compound (SMILES): OCC(O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIKey: ILRRFUUZEJIVDE-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Binding affinity to human kFABP
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.3, ALogP 5.18, HBA 4, HBD 2, PSA 58.92, QED 0.53
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1
InChIKey: LTECTMXOGCEIFY-PTGBLXJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.86, ALogP 3.44, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1
InChIKey: LTECTMXOGCEIFY-NKFKGCMQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.86, ALogP 3.44, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2ccccc12
InChIKey: UFZQCWXYPQNRJG-LWMIZPGFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 436.53, ALogP 2.92, HBA 4, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC1CCP(O)(=S)O1
InChIKey: HGTUZBIEGDZLRZ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at human LPA3 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 406.57, ALogP 6.1, HBA 4, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)P(=O)(O)O1
InChIKey: UGBUOUYFLYVPPG-BGERDNNASA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at human LPA3 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 436.55, ALogP 7.06, HBA 4, HBD 1, PSA 72.83, QED 0.14
Compound (SMILES): CC(C)(C)c1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: VZGPQBGNXKUSIH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 525.82, ALogP 6.04, HBA 5, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(C3CC3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: GSIWZVSUBWAXOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 509.77, ALogP 5.62, HBA 5, HBD 2, PSA 101.66, QED 0.36
Compound (SMILES): COC(C(=O)O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIKey: CWACAJRSVNPLPE-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Binding affinity to human kFABP
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.31, ALogP 5.92, HBA 4, HBD 1, PSA 64.99, QED 0.44
Compound (SMILES): O=C(O)Cc1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIKey: JDODANGOYUAOQT-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Binding affinity to human kFABP
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.29, ALogP 5.78, HBA 3, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SQHFBAQRSSHFTD-PTGBLXJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.32, ALogP 3.95, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)(F)P(=O)(O)O1
InChIKey: CPQAPUVUTZHEAA-FQEVSTJZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at human LPA2 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: EC50 > 9460 nM (pChEMBL 5.02400016784668)
Descriptors: MW 454.54, ALogP 7.36, HBA 4, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): Cc1cccc(/C(=N/O)C(O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: ICPYNMWGXFFVKR-VZCXRCSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 1.75, HBA 6, HBD 2, PSA 72.19, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: NMZIQRANVSSSFS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 256.26, ALogP 2.78, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1O)cc1[nH]c3ccc(O)cc3c21
InChIKey: XSFKVTYRRVQTRN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.33, ALogP 3.28, HBA 4, HBD 4, PSA 102.42, QED 0.4
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(-c3ccco3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: GIVLJFANLOYRFJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 535.77, ALogP 6, HBA 6, HBD 2, PSA 114.8, QED 0.25
Compound (SMILES): O=C(O)C(=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIKey: DSSORHUMAQSDKZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Binding affinity to human kFABP
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 431.27, ALogP 5.42, HBA 4, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(C#N)c1
InChIKey: LUUFOYDIFHDVPM-NMWGTECJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 2.52, HBA 6, HBD 0, PSA 64.75, QED 0.59
Compound (SMILES): CO/N=C(\CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: NVASSRJOXRMBMU-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.89, ALogP 4.36, HBA 4, HBD 0, PSA 37.72, QED 0.57
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(I)cc1
InChIKey: VKQCDFJZICEKRA-WHCXFUJUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 512.37, ALogP 2.37, HBA 4, HBD 1, PSA 83.55, QED 0.46
Compound (SMILES): COC(CN1CCN(c2ccccn2)CC1)/C(=N/O)c1cccc(C)c1
InChIKey: CRPDSGPIDWBZJJ-LSDHQDQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 354.45, ALogP 2.41, HBA 6, HBD 1, PSA 61.19, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1C(=O)O
InChIKey: WLWHMIHDEXBKCR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.27, ALogP 2.57, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1
InChIKey: LGBXSTFVDYSEBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.84, ALogP 4.76, HBA 5, HBD 2, PSA 101.66, QED 0.45
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccccc1[N+](=O)[O-]
InChIKey: ITUIKSCIIWOHND-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.84, ALogP 3.65, HBA 7, HBD 2, PSA 144.8, QED 0.28
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: SUEZNXXKBMUSQM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 545.81, ALogP 6.4, HBA 5, HBD 2, PSA 101.66, QED 0.24
Compound (SMILES): COc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: MQLOIQSPLNLYGY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 358.35, ALogP 3.59, HBA 4, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): CCNc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: IWELIULLJBIPIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.62, HBA 6, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): CC/C(=N\NC(N)=S)c1cccc([N+](=O)[O-])c1
InChIKey: BTQZWQBDFKXQEG-FMIVXFBMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed as reduction in 7-amino-4-methylcoumarin release incubated for 20 mins folllowed by Z-FR-AMC substrate addition and measured up to 45 mins by fluorometric assay
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 252.3, ALogP 1.54, HBA 4, HBD 2, PSA 93.55, QED 0.37
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: BJBRHHUYMNBENN-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: BJBRHHUYMNBENN-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(/CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: NVASSRJOXRMBMU-ATJXCDBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.89, ALogP 4.36, HBA 4, HBD 0, PSA 37.72, QED 0.57
Compound (SMILES): CO/N=C(\CCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(Cl)cc1
InChIKey: UXZSXFCPMYKUSL-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.88, ALogP 3.59, HBA 4, HBD 0, PSA 51.77, QED 0.34
Compound (SMILES): COC(CN1CCN(c2ccccn2)CC1)/C(=N\O)c1cccc(C)c1
InChIKey: CRPDSGPIDWBZJJ-XDOYNYLZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.41, HBA 6, HBD 1, PSA 61.19, QED 0.49
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZCMDOQMWCXCTGH-UHUGOGIASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.5, ALogP 1.82, HBA 5, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): NC(=O)c1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: BDYKPQNWMJIKON-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.35, ALogP 2.68, HBA 4, HBD 4, PSA 125.28, QED 0.4
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: GYIROJSAFURELI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 550.84, ALogP 5.78, HBA 5, HBD 2, PSA 101.66, QED 0.27
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: WAFVJSSWBCFXDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.32, ALogP 4.59, HBA 5, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): Cc1ccc(C)c(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: RUQWRBUEXCASTO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 356.38, ALogP 4.19, HBA 3, HBD 3, PSA 82.19, QED 0.45
Compound (SMILES): Cc1cccc(C)c1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: LGOONDOHFBOWPN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 356.38, ALogP 4.19, HBA 3, HBD 3, PSA 82.19, QED 0.45
Compound (SMILES): CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12
InChIKey: XQFBFBBFUGBKRH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 4.19, HBA 4, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: POFLPPAPIQKZSF-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: POFLPPAPIQKZSF-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(Cl)cc1
InChIKey: UXZSXFCPMYKUSL-QOCHGBHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.88, ALogP 3.59, HBA 4, HBD 0, PSA 51.77, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: HNSWQKJBIUPCNT-ROPPNANJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 400.5, ALogP 2.07, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(C)CN1CCN(c2ccccn2)CC1
InChIKey: RKKWMBWRDQJXBM-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 372.9, ALogP 3.54, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UNNLCIZRMQCDOZ-UHUGOGIASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.96, ALogP 2.33, HBA 5, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1CO)cc1[nH]c3ccc(O)cc3c21
InChIKey: UHVYKPSTGAZZLD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.35, ALogP 3.07, HBA 4, HBD 4, PSA 102.42, QED 0.41
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: ZNAQLMKOHTYVPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 483.74, ALogP 5.05, HBA 5, HBD 2, PSA 101.66, QED 0.43
Compound (SMILES): CCc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: AYBCPAUHDJRCLO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 497.76, ALogP 5.3, HBA 5, HBD 2, PSA 101.66, QED 0.39
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2ccc(Br)cc21
InChIKey: XOBXSIZLGQEDSF-MDWZMJQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.25, ALogP 1.16, HBA 4, HBD 2, PSA 84.55, QED 0.59
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cc(O)ccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: JDORIIOXKBBKDW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 378.77, ALogP 3.94, HBA 4, HBD 4, PSA 102.42, QED 0.38
Compound (SMILES): COc1cc(N)ccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: MXXIRSAITSWIQL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 373.37, ALogP 3.17, HBA 5, HBD 4, PSA 117.44, QED 0.32
Compound (SMILES): COc1ccc(N)cc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: NOBOVUPYUSFZDD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.37, ALogP 3.17, HBA 5, HBD 4, PSA 117.44, QED 0.32
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Br)cc1
InChIKey: CAABZCYCDPZUAN-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.32, ALogP 3.41, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Br)cc1
InChIKey: CAABZCYCDPZUAN-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.32, ALogP 3.41, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: MEDVLNVWQZGNNW-WHCXFUJUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.54, ALogP 1.99, HBA 5, HBD 1, PSA 83.55, QED 0.7
Compound (SMILES): CO/N=C(\CCN1CCCC(c2ccccn2)C1)c1ccc(Cl)cc1
InChIKey: XZPJJFLDLIWHRV-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.89, ALogP 4.36, HBA 4, HBD 0, PSA 37.72, QED 0.57
Compound (SMILES): CO/N=C(\CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: MBYKQBGSIZDRKG-FCDQGJHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.17, HBA 5, HBD 0, PSA 40.96, QED 0.56
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1
InChIKey: IJRMOTAUDSEILF-WHCXFUJUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 386.47, ALogP 1.77, HBA 4, HBD 1, PSA 83.55, QED 0.74
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: QWXNVTYKHDCWQM-UHUGOGIASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 483.41, ALogP 2.44, HBA 5, HBD 1, PSA 83.55, QED 0.61
Compound (SMILES): N#Cc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: NONFHIMIVYIBDT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.34, ALogP 3.45, HBA 4, HBD 3, PSA 105.98, QED 0.46
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1-c1ccccc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: ZGZKTZCGFRZSSF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 404.43, ALogP 5.24, HBA 3, HBD 3, PSA 82.19, QED 0.35
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(-c3csc(N4CCNCC4)n3)cc2)c1
InChIKey: BJXUTJHNAOJFQL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 473.65, ALogP 4.66, HBA 6, HBD 2, PSA 81.05, QED 0.47
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCN(C(C)(C)C)CC4)n3)c2)c1
InChIKey: NSIRSTDMOKGKBU-HHHXNRCGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 529.75, ALogP 6.17, HBA 6, HBD 1, PSA 72.26, QED 0.35
Compound (SMILES): Nc1ccc(Cl)c(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: HBGQFTIJAPNTDV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.79, ALogP 3.81, HBA 4, HBD 4, PSA 108.21, QED 0.3
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: YSCJJRUJHLWETL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 397.22, ALogP 4.88, HBA 3, HBD 3, PSA 82.19, QED 0.4
Compound (SMILES): COc1cccc(OC)c1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: OKFAPHHECMHBEH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.38, ALogP 3.59, HBA 5, HBD 3, PSA 100.65, QED 0.47
Compound (SMILES): COc1cccc(F)c1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: NSMHZQONJREJFI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 376.34, ALogP 3.73, HBA 4, HBD 3, PSA 91.42, QED 0.47
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: DWXTXKLKQKWXGL-PTGBLXJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 2.92, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): O/N=C(/CN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: VXVYHQMBVYMUCI-SILNSSARSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.22, HBA 5, HBD 1, PSA 51.96, QED 0.53
Compound (SMILES): CO/N=C(/CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: MBYKQBGSIZDRKG-NMWGTECJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 356.45, ALogP 3.17, HBA 5, HBD 0, PSA 40.96, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: MGSUQMDEOVWSSY-UUSAFJCLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.5, ALogP 1.77, HBA 5, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: CPMQDKJELBGISQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.8, ALogP 4.24, HBA 4, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: FISIGJXTGDYTEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 505.23, ALogP 6.12, HBA 7, HBD 0, PSA 104.7, QED 0.16
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1COCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: AYOXOSLQDVPREQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 514.84, ALogP 5.45, HBA 7, HBD 1, PSA 124.93, QED 0.21
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(CN4CCNCC4)n3)c2)c1
InChIKey: GGQXMEFMGFPZJK-RUZDIDTESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 487.67, ALogP 4.65, HBA 6, HBD 2, PSA 81.05, QED 0.43
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(O)cccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: MXWGKMLRGNZIDY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 378.77, ALogP 3.94, HBA 4, HBD 4, PSA 102.42, QED 0.38
Compound (SMILES): COc1cccc(Cl)c1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: KPTORVZHKUGRSW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 392.8, ALogP 4.24, HBA 4, HBD 3, PSA 91.42, QED 0.44
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)ccc(O)c1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: NRDHAWQNHAINFO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.22, ALogP 4.59, HBA 4, HBD 4, PSA 102.42, QED 0.34
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: CXTIBWCFOOSAAT-UHUGOGIASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 431.47, ALogP 1.67, HBA 6, HBD 1, PSA 126.69, QED 0.38
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: JLPUIHKUXSGYKB-LRTDYKAYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 431.47, ALogP 1.67, HBA 6, HBD 1, PSA 126.69, QED 0.38
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1oc3ccc(O)cc3c21
InChIKey: KGAPFKLOTLAAMY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 363.76, ALogP 4.5, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1F)cc1[nH]c3ccc(O)cc3c21
InChIKey: FWRQPCBUTUSQTJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 346.32, ALogP 3.72, HBA 3, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): CC(=O)c1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: AJQRFVJEFXGCBQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 370.36, ALogP 3.78, HBA 4, HBD 3, PSA 99.26, QED 0.37
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: HHKOUWVTKOVZSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.84, ALogP 4.67, HBA 7, HBD 2, PSA 144.8, QED 0.23
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCC(N(C)C)C4)n3)c2)c1
InChIKey: SZQZHZOCBPSZIO-FXDYGKIASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 501.7, ALogP 5.39, HBA 6, HBD 1, PSA 72.26, QED 0.4
Compound (SMILES): Cc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: VVQLTBMDKFGZNY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 342.35, ALogP 3.89, HBA 3, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: BHWYZMVAIXGZSN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.42, ALogP 3.31, HBA 4, HBD 3, PSA 105.25, QED 0.36
Compound (SMILES): Nc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: GCPHLQJXBURJMT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.34, ALogP 3.16, HBA 4, HBD 4, PSA 108.21, QED 0.31
Compound (SMILES): Nc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c(Br)c1
InChIKey: KOXCJDZBHOTQQJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.24, ALogP 3.92, HBA 4, HBD 4, PSA 108.21, QED 0.28
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Br)cccc1Br)cc1[nH]c3ccc(O)cc3c21
InChIKey: COENUILCVLUMIG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 486.12, ALogP 5.1, HBA 3, HBD 3, PSA 82.19, QED 0.33
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIKey: KDQAABAKXDWYSZ-PNYVAJAMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): O=C(O)[C@@H](O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIKey: NCWQPARYSYJFNI-FQEVSTJZSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Binding affinity to human kFABP
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.29, ALogP 5.27, HBA 4, HBD 2, PSA 75.99, QED 0.51
Compound (SMILES): O=C1NC(=O)c2c1c(C1CCCNC1)cc1[nH]c3ccc(O)cc3c21
InChIKey: XYFALEZTWVAUGS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 2.38, HBA 4, HBD 4, PSA 94.22, QED 0.51
Compound (SMILES): CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: PPKWYAYCBJKWOR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.83, ALogP 4.72, HBA 4, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SQHFBAQRSSHFTD-NKFKGCMQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.32, ALogP 3.95, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HFUIVSBLOYNQJD-LRTDYKAYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.47, ALogP 1.67, HBA 6, HBD 1, PSA 126.69, QED 0.38
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Br)cc1[nH]c3ccc(O)cc3c21
InChIKey: CLAKPKYHIPFMHD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.22, ALogP 4.34, HBA 3, HBD 3, PSA 82.19, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1I)cc1[nH]c3ccc(O)cc3c21
InChIKey: YLQOGRZRINGNRI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.22, ALogP 4.18, HBA 3, HBD 3, PSA 82.19, QED 0.3
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3Cl)cn12
InChIKey: DSKANFBRGYWCHD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.79, ALogP 4.97, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): CC(=O)c1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: WUKKQKVUTCVNJH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 370.36, ALogP 3.78, HBA 4, HBD 3, PSA 99.26, QED 0.37
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc(C(F)(F)F)cc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: RQZGMIPFEAGGAB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.32, ALogP 4.6, HBA 3, HBD 3, PSA 82.19, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc(CO)cc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: DLHUAXTYZDVFFH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.35, ALogP 3.07, HBA 4, HBD 4, PSA 102.42, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(Cl)c1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: NDHIKTIBSHPKAT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 397.22, ALogP 4.88, HBA 3, HBD 3, PSA 82.19, QED 0.4
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(O)c1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: SGIFUYOWBVBJEO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.77, ALogP 3.94, HBA 4, HBD 4, PSA 102.42, QED 0.38
Compound (SMILES): Cc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1C
InChIKey: GITAHVASPSHUFI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 356.38, ALogP 4.19, HBA 3, HBD 3, PSA 82.19, QED 0.45
Compound (SMILES): CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: REGFBRAZHSRJFN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 404.85, ALogP 5.11, HBA 4, HBD 2, PSA 71.33, QED 0.47
Compound (SMILES): CC(C)n1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: PPYWURAVVIZURY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.85, ALogP 5.29, HBA 4, HBD 2, PSA 71.33, QED 0.45
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(C)c1
InChIKey: JBGZQAPZRJHZNZ-FCDQGJHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 3.61, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(C)c1
InChIKey: JBGZQAPZRJHZNZ-NMWGTECJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 3.61, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): Cc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: ZAPMEPOQUZJTEJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.35, ALogP 3.89, HBA 3, HBD 3, PSA 82.19, QED 0.46