lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCc4ccccc4)cc23)C1(C)C
InChIKey: DKGVGTDAGUCMNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: OHQURRXQRSULTO-MBJXGIAVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: AVCROWIPQIVITK-OIIXUNCGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 548.53, ALogP -4.61, HBA 15, HBD 8, PSA 260.17, QED 0.16
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)OC[C@H]1OC(C)=O
InChIKey: SXRGZCHYBPJYFT-YRXWBPOGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 482.47, ALogP -0.08, HBA 12, HBD 1, PSA 179, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: OHQURRXQRSULTO-RKQHYHRCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](N)CC(C)C)c(C)c34)ccc2[nH]1
InChIKey: XQSGLDYOIWDBIR-CRAIPNDOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 483.54, ALogP 4.44, HBA 8, HBD 2, PSA 116.76, QED 0.34
Compound (SMILES): Cc1cc(Cl)cc2c1NC(=O)/C2=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GHCLWQROWPRZIK-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.83, ALogP 2.7, HBA 4, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(-c4cnco4)cc32)cc1
InChIKey: HLUXRVXOTIQDHH-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.39, ALogP 1.76, HBA 7, HBD 3, PSA 139.68, QED 0.59
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CC[C@H]3CCCc4cccc1c43)CC2
InChIKey: JLFMYEAXZNPWBK-NFBKMPQASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.55, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): FCCOc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1
InChIKey: RGBHOSATWXCXSR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): Brc1cccc(N2CCN(Cc3cnn4ccccc34)CC2)n1
InChIKey: RMXWGHDSQFWKHG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 372.27, ALogP 2.81, HBA 5, HBD 0, PSA 36.67, QED 0.66
Compound (SMILES): Fc1cccc(N2CCN(Cc3cc4ccccn4n3)CC2)n1
InChIKey: CECDNRUCUZFOLS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 311.36, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): Brc1cccc(N2CCN(Cc3cc4ccccn4n3)CC2)n1
InChIKey: ODVSDFIRQLJCEU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 372.27, ALogP 2.81, HBA 5, HBD 0, PSA 36.67, QED 0.66
Compound (SMILES): CNC(=O)N1CCOc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc21
InChIKey: AICPYPMTMVSQBW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 395.42, ALogP 3.58, HBA 6, HBD 1, PSA 82.15, QED 0.73
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3)c2cc1OC
InChIKey: CXDZGSNFZYGQSZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 475.48, ALogP 5.61, HBA 6, HBD 1, PSA 82.15, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(N)=O)c2cc1OC
InChIKey: DYKYNDZJFGABKQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 381.39, ALogP 3.32, HBA 6, HBD 1, PSA 96.14, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)nn2)cc1
InChIKey: PVTFHJJTSORNQP-OMRVPHBLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 668.68, ALogP 3.8, HBA 12, HBD 1, PSA 179, QED 0.17
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: SJIOLEJMBXAEAX-AANPDWTMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): CN(C)C(=O)C(=O)N(C)[C@H]1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: WBQCKUNNRLRPOG-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.48, ALogP 0.79, HBA 7, HBD 2, PSA 124.84, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O
InChIKey: WCPSDLOTJZKOSW-IZBQCXFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked-contraction
Measurement: IC50 = 5176 nM (pChEMBL 5.289999961853027)
Descriptors: MW 765.88, ALogP 3.87, HBA 7, HBD 6, PSA 191.16, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O
InChIKey: DDQFJPGOPGFERI-OIFRRMEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibition of electrically evoked-contraction
Measurement: IC50 = 1916 nM (pChEMBL 5.71999979019165)
Descriptors: MW 618.71, ALogP 3.14, HBA 6, HBD 5, PSA 162.06, QED 0.19
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: OWDUEDVNTZUCFV-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.41, ALogP 2.36, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: OSOOMYVRUVOQLW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) using histone H1 as substrate by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.79, ALogP 1.76, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): C/C(Nc1ccc(S(N)(=O)=O)cc1)=C1/C(=O)Nc2ccccc21
InChIKey: ZQAZHQLWCKQXTD-GDNBJRDFSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 3658.8 nM (pChEMBL 5.440000057220459)
Descriptors: MW 329.38, ALogP 2.13, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1C[C@H](C(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DCDXFHSHVGTAIZ-BEMLAFAFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor Y313A mutant expressed in HEK293 cells
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 478.54, ALogP 4.57, HBA 7, HBD 0, PSA 99.88, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: PWGAHYYSCYXLLY-LCYFTJDESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GST-fused TrkA (unknown origin) expressed in SF9 cells using H2N-RRRAAAEEIYGEINH2 peptide as substrate preincubated with ATP and Mg and measured by microtiter plate reader analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 315.35, ALogP 1.74, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): Fc1cccc(N2CCN(Cc3cnn4ccccc34)CC2)n1
InChIKey: PWOUQMPSBBVTMJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 311.36, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3cccc(Cl)c3)c2cc1OC
InChIKey: LXBUSRPKZONHPE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 491.93, ALogP 6.13, HBA 6, HBD 1, PSA 82.15, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: RNHWXYKRVZUXGO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 491.93, ALogP 6.13, HBA 6, HBD 1, PSA 82.15, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccccc3Cl)c2cc1OC
InChIKey: ZDNWBLXKFNBSDR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.93, ALogP 6.13, HBA 6, HBD 1, PSA 82.15, QED 0.36
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cccc(OCc4ccccc4)c23)C1(C)C
InChIKey: QFMHNGZEDPTVME-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: NQMALPHSGCCASJ-UHZRXMQZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 540.51, ALogP -0.54, HBA 14, HBD 1, PSA 205.3, QED 0.35
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: ZPJZSTKOPDWFIV-CCHDLNLLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 842.79, ALogP -0.62, HBA 22, HBD 1, PSA 302.66, QED 0.18
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: OQSUEVFKDJXJHM-ZGJYDULXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 553.55, ALogP -0.58, HBA 13, HBD 2, PSA 208.1, QED 0.31
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-TZMCWYRMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)CN)c(C)c34)ccc2[nH]1
InChIKey: SJDOZKJTMVUAKV-GFCCVEGCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.44, ALogP 3.03, HBA 8, HBD 2, PSA 116.76, QED 0.44
Compound (SMILES): Cc1cc(O)cc(O)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: SGYUWRWFTZOXFP-MYOMABOUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibition of electrically evoked-contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 779.89, ALogP 3.62, HBA 9, HBD 7, PSA 220.62, QED 0.08
Compound (SMILES): Cc1cccc2c1NC(=O)/C2=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FDKGWFPRLJIXJY-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.38, ALogP 2.05, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: BRQIZRLRULPMKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 316.34, ALogP 1.1, HBA 5, HBD 3, PSA 113.65, QED 0.74
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(C(N)=O)cc34)ccc12
InChIKey: XZDKAVSSXNBWNJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 445.48, ALogP 3.66, HBA 6, HBD 2, PSA 112.77, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1C(N)=O
InChIKey: HSAQBRJGYZIVJP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 387.4, ALogP 3.39, HBA 5, HBD 2, PSA 117.53, QED 0.54
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: YDFKITVDFUHUQY-DATHZOKXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 546.66, ALogP 2.14, HBA 10, HBD 2, PSA 125.84, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3cccc(C)c3)c2cc1OC
InChIKey: OQKMFDJSKWESCR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 471.51, ALogP 5.78, HBA 6, HBD 1, PSA 82.15, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(C)cc3)c2cc1OC
InChIKey: YULUVWHIOGBTPX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 471.51, ALogP 5.78, HBA 6, HBD 1, PSA 82.15, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccccc3C)c2cc1OC
InChIKey: MQRYORPEARKGSY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 471.51, ALogP 5.78, HBA 6, HBD 1, PSA 82.15, QED 0.4
Compound (SMILES): COc1cccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c12
InChIKey: JKHZPISEYADUGI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 369.51, ALogP 4.94, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: SJIOLEJMBXAEAX-CDJZJNNCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): COc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIKey: JWKATRJTLFUZFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.51, ALogP 4.94, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: SJIOLEJMBXAEAX-QMCAAQAGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)[C@@]2(C)O
InChIKey: IRPFOXRBPHCCTG-JISBIHODSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 1.34, HBA 5, HBD 1, PSA 72.83, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/CycE using HHASPRK as substrate by ESI-MS analysis
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1C(N)=O
InChIKey: IAYJLHOAEWIYAY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.46, ALogP 4.18, HBA 5, HBD 2, PSA 103.54, QED 0.48
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)ccc34)ccc12
InChIKey: AOSZKTUKGKSFAV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.45, ALogP 4.57, HBA 5, HBD 1, PSA 69.68, QED 0.46
Compound (SMILES): COc1ccc2c(Oc3ccc4c(C(N)=O)cccc4c3)ccnc2c1
InChIKey: ISVKXCPIKLZVQW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 4.29, HBA 4, HBD 1, PSA 74.44, QED 0.6
Compound (SMILES): COc1ccc2c(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)ccnc2c1
InChIKey: VCDOUBNPUAACRA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.44, ALogP 5.08, HBA 4, HBD 1, PSA 60.45, QED 0.52
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)c2cc1OC
InChIKey: XBINIPRQWSOQIE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 457.49, ALogP 5.48, HBA 6, HBD 1, PSA 82.15, QED 0.43
Compound (SMILES): C#Cc1ccc(S(N)(=O)=O)cc1
InChIKey: OQPUCENNUFNCQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 181.22, ALogP 0.32, HBA 2, HBD 1, PSA 60.16, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: SHHVJVSDLZXOHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.51, ALogP 4.94, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cc(Oc4ccccc4)ccc32)cc1
InChIKey: YGIRSICDKYFKJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.44, ALogP 2.89, HBA 6, HBD 3, PSA 122.88, QED 0.56
Compound (SMILES): COc1cc2ncnc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1OC
InChIKey: ZYYNXHSAMWEIKK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.38, ALogP 3.69, HBA 6, HBD 1, PSA 96.56, QED 0.57
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12
InChIKey: PGINJTUIQUFAPP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.46, ALogP 3.97, HBA 7, HBD 1, PSA 91.8, QED 0.42
Compound (SMILES): C#CCOc1nc(N)nc2[nH]cnc12
InChIKey: MVZMHAXNJPJZIS-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells.
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 189.18, ALogP -0.05, HBA 5, HBD 2, PSA 89.71, QED 0.65
Compound (SMILES): COc1cccc2c1c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: OJELZJGBPRGETA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.51, ALogP 4.94, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(O)cccc23)C1(C)C
InChIKey: UXNSOSUWFQBTCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): N[C@H]1CCCC[C@H]1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-NTSWFWBYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): N[C@@H]1CCCC[C@H]1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-PHDIDXHHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc2c(c1)NC(=O)/C2=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IOFRDNNBBRCZCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.45, ALogP 2.4, HBA 5, HBD 3, PSA 113.65, QED 0.72
Compound (SMILES): COc1cc2ncnc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC
InChIKey: JLBAXNKYJZOYGQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.45, ALogP 4.48, HBA 6, HBD 1, PSA 82.57, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1OC
InChIKey: FNVQWFPDIYQCSF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 374.4, ALogP 4.3, HBA 5, HBD 1, PSA 83.67, QED 0.56
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3F)c2cc1OC
InChIKey: ZNNAAXZOLAOTRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 502.93, ALogP 7.24, HBA 5, HBD 1, PSA 69.68, QED 0.26
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)ccc23)C1(C)C
InChIKey: YNHUJCRFFWWTHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(O)cc23)C1(C)C
InChIKey: DBXZDGMTWMJNOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncccc4c32)cc1
InChIKey: KFUHNOUIIKZZNO-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 23085.4 nM (pChEMBL 4.639999866485596)
Descriptors: MW 367.39, ALogP 1.65, HBA 6, HBD 3, PSA 126.54, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: LTYGAJVXAFJKSY-XFFZJAGNSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 32609 nM (pChEMBL 4.489999771118164)
Descriptors: MW 372.43, ALogP 2.35, HBA 6, HBD 3, PSA 114.18, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: YMZHRXONGJQIMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 589.62, ALogP 5.8, HBA 7, HBD 3, PSA 102.49, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIKey: BIPPSOZOQMDQPZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 437.43, ALogP 5.85, HBA 4, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-n1cccc1
InChIKey: DBOBFBHYPQMGLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 452.77, ALogP 5.06, HBA 5, HBD 1, PSA 55.09, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: JRJFRWURMSBKJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.87, ALogP 4.38, HBA 4, HBD 1, PSA 51.85, QED 0.74
Compound (SMILES): O=C(NN1CCCCC1)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: BNSNZABUVFFRKP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.86, ALogP 3.45, HBA 5, HBD 1, PSA 55.09, QED 0.77
Compound (SMILES): CCCCNC1C2=C(OC(C)(C)C1O)C(=O)c1ccccc1C2=O
InChIKey: PWJHHLDOTFKWMM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of 2,3 dioxygenase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.4, ALogP 2.25, HBA 5, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)CSc1nc2ccccc2s1
InChIKey: JQDYJMIGQQKXRD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B by malachite green assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 358.44, ALogP 4.03, HBA 5, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIKey: VHKZGNPOHPFPER-ONNFQVAWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.34, ALogP 2.8, HBA 3, HBD 0, PSA 57.93, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIKey: HZYVHWDHIRWTNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.38, ALogP 3.89, HBA 5, HBD 3, PSA 110, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: JZLAJYOZJKREKH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 589.62, ALogP 5.8, HBA 7, HBD 3, PSA 102.49, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIKey: SLDNXLAQRVJNJO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.41, ALogP 5.46, HBA 4, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O
InChIKey: SJFBTAPEPRWNKH-CCKFTAQKSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G in human MOLT4 cells
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 413.28
Compound (SMILES): N[C@@H](CSC1(c2ccc(Cl)cc2)c2ccccc2-c2ccccc21)C(=O)O
InChIKey: BZRSNJXOHYRQSB-FQEVSTJZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 395.91, ALogP 4.76, HBA 3, HBD 2, PSA 63.32, QED 0.65
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: NSIUHJISNBBAGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.48, ALogP 4.93, HBA 4, HBD 1, PSA 51.85, QED 0.66
Compound (SMILES): N#Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccccc2)c1-n1cccc1
InChIKey: QILUOVIHJROTFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.3, ALogP 4.77, HBA 5, HBD 1, PSA 75.64, QED 0.49
Compound (SMILES): N#Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2)c1-n1cccc1
InChIKey: SZAKZPXJYDZZEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.42, ALogP 2.67, HBA 6, HBD 1, PSA 78.88, QED 0.78
Compound (SMILES): O=C(O)C1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1
InChIKey: JDYYPZBKFSPQOC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.78, ALogP 3.36, HBA 3, HBD 1, PSA 66.84, QED 0.9
Compound (SMILES): O=C(O)CN1C(=O)/C(=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)c2ccccc21
InChIKey: QGLHZICYIJSLGU-ZCXUNETKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.51, ALogP 2.39, HBA 6, HBD 2, PSA 115.22, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIKey: OSMXTIVEGNMCKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.38, ALogP 3.89, HBA 5, HBD 3, PSA 110, QED 0.6
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: AYRYBKNCRMZKNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Activity at mouse CB1 receptor in mouse N18TG2 cells assessed as forskolin-induced cAMP formation
Measurement: EC50 > 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 489.35, ALogP 6.1, HBA 4, HBD 1, PSA 51.85, QED 0.37
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2)c1-n1cccc1
InChIKey: GUUSLCMBMVQETC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.44, ALogP 3.1, HBA 5, HBD 1, PSA 55.09, QED 0.79
Compound (SMILES): O=C(O)C1CC(=O)N(c2ccc(OCc3c(F)cccc3Cl)cc2)C1
InChIKey: GQIJAGYIHBVCHP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.77, ALogP 3.5, HBA 3, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc2ccccc2c1)C(=O)O
InChIKey: BCBSYXGYLMMICN-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 413.54, ALogP 5.28, HBA 3, HBD 2, PSA 63.32, QED 0.4
Compound (SMILES): CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C(NCc2ccccc2)C1O
InChIKey: WKHJQIQDQXGUOD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO expressed in TREx cells
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 363.41, ALogP 2.65, HBA 5, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): Clc1ccc2c(N/N=C/c3cccnc3)ccnc2c1
InChIKey: WTCHDUNWZHYYBS-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.73, ALogP 3.73, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: OJPIGYYTBXYYFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.43, ALogP 4.31, HBA 4, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: ZMWXDKBXXDQKSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.47, ALogP 4, HBA 5, HBD 1, PSA 55.09, QED 0.7
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: AKWSLSBUPCXQOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.3, ALogP 5.49, HBA 4, HBD 1, PSA 51.85, QED 0.43
Compound (SMILES): O=C(NN1CCCCC1)c1cc(-n2cccc2)n(-c2ccccc2)n1
InChIKey: CXCNTDBGIZFJEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.41, ALogP 2.79, HBA 5, HBD 1, PSA 55.09, QED 0.8
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: IJBXDCHWDJGFKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.39, ALogP 2.23, HBA 6, HBD 1, PSA 64.32, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/CNC(=O)CN2C(=O)C(COC(=O)Nc3ccc(Cl)cc3C(F)(F)F)N=C(c3ccccc3)c3ccccc32)cc1
InChIKey: HRNWFMOUQSMTQH-FBCYGCLPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 755.17, ALogP 6.27, HBA 8, HBD 2, PSA 143.47, QED 0.18
Compound (SMILES): COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@@H](CO)C(C)C
InChIKey: JUZYLCPPVHEVSV-IBGZPJMESA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.89, ALogP 4.28, HBA 5, HBD 2, PSA 88.76, QED 0.56
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc1n(CCCCO)c(-c3ccccc3)cn21
InChIKey: JOEYVYNGBCYTGH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by [gamma33-P]ATP based assay
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 353.38, ALogP 1.12, HBA 7, HBD 2, PSA 97.32, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(NC(=O)c4c(Cl)cccc4Cl)cn3)cc2)CC1
InChIKey: ZSAUJCJWNBHXLT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 457.37, ALogP 4.53, HBA 6, HBD 2, PSA 73.39, QED 0.59
Compound (SMILES): O=C(O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIKey: QOBLMSXUHNMBDB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.28, ALogP 2.92, HBA 4, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): CCS(=O)(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: RWJURPDGOXKMRL-XEKMFBJFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 677.1, ALogP 5.22, HBA 7, HBD 2, PSA 134.24, QED 0.3
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)NC/C=C/S(=O)(=O)c1ccccc1
InChIKey: RNHSSDNFJFFHOV-CVBWCKDCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 725.15, ALogP 6.26, HBA 7, HBD 2, PSA 134.24, QED 0.2
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: XZOWICPSVWHCTC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 241.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 319.47, ALogP 4.67, HBA 2, HBD 1, PSA 26.02, QED 0.67
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccnc(SC)n3)c12
InChIKey: AJLTWCLIFVXAEJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.33, ALogP 2.75, HBA 5, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): Oc1ccnc2[nH]cc(-c3ccncn3)c12
InChIKey: HGRCTDVEDIQMPR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 212.21, ALogP 1.73, HBA 4, HBD 2, PSA 74.69, QED 0.64
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccncn3)c12
InChIKey: DTOLBYZPXCACLH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 226.24, ALogP 2.03, HBA 4, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(C)c1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: AERKVHQMODYBFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 603.65, ALogP 6.11, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: FZQBRCQBOFAGPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.42, ALogP 3.38, HBA 5, HBD 1, PSA 55.09, QED 0.75
Compound (SMILES): Cc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: ZPXQDWLBSHVOEI-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 377.51, ALogP 4.43, HBA 3, HBD 2, PSA 63.32, QED 0.6