lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1cc(Cl)nc(Cl)c1
InChIKey: ZKXJCUMWYFOWRW-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Gli-Luc Assay: Compounds may be tested in the "Gli-Luc" assay below, using the cell line 10T(s12), wherein the cells contain a Hedgehog-responsive reporter construct utilizing Luciferase as the reporter gene. In this way, Hedgehog pathway signaling activity can be measured via the Gli-Luc response.10t1/2(s12) cells are plated in a 96-well micro-titer plate (MTP) at 20,000 cells/well in full medium [DMEM with 10% FBS]. Then plates are placed in the incubator for incubation overnight (O/N), at 37° C. and 5% CO2. After 24 h, the medium is replaced with Luciferase-assay medium (DMEM with 0.5% FBS). Compounds are thawed and diluted in assay medium at 3:1000 (about 300-fold) resulting in a starting concentration of about 30 uM.Subsequently, 150 ul of each 30 uM sample is added to the first wells (in triplicate). The MTP samples are then diluted at 3-fold dilutions to a total of seven wells, ultimately resulting in a regiment of seven dilutions in triplicate, for each compound.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.28, ALogP 4.55, HBA 5, HBD 2, PSA 88.91, QED 0.44
Compound (SMILES): c1nc(NC2CCCC2)c2nc[nH]c2n1
InChIKey: LMWYJWNGVLKEDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 203.25, ALogP 1.71, HBA 4, HBD 2, PSA 66.49, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6c(c5)OC(F)(F)O6)ccc4Cl)cn3)cc2)CC1
InChIKey: WNUWKJKIAMXFRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 622.03, ALogP 5.45, HBA 9, HBD 3, PSA 120.95, QED 0.25
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]AMG accumulation
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): N[C@H](Cc1nsnc1O)C(=O)O
InChIKey: SEVVPWOEIHLQGH-UWTATZPHSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity at iGluR2 receptor S1S2J domain expressed in sf9 cells by radioligand binding assay
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 189.2, ALogP -0.8, HBA 6, HBD 3, PSA 109.33, QED 0.57
Compound (SMILES): N[C@@H](Cc1nsnc1O)C(=O)O
InChIKey: SEVVPWOEIHLQGH-REOHCLBHSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity at iGluR2 receptor S1S2J domain expressed in sf9 cells by radioligand binding assay
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 189.2, ALogP -0.8, HBA 6, HBD 3, PSA 109.33, QED 0.57
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(O)cc2C)c1C
InChIKey: WARDLQCZPJPGNB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 329.44, ALogP 5.38, HBA 4, HBD 1, PSA 51.58, QED 0.77
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: KMNCFOUKJYOZIF-QGZVFWFLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.98, ALogP 5.24, HBA 8, HBD 2, PSA 101.75, QED 0.33
Compound (SMILES): CCCCCCCC(=O)Nc1ccccc1-c1ccccc1
InChIKey: CLTPDJWVYAJEKC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in insect Hi5 cells
Measurement: IC50 = 60900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 295.43, ALogP 5.65, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: LFEFTIFZIBYSGE-ZAQUEYBZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 708.95, ALogP 8.33, HBA 5, HBD 3, PSA 92.42, QED 0.09
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(F)cc1)C(=O)O
InChIKey: GYNSTRCJYLZSGY-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 381.47, ALogP 4.26, HBA 3, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: QSOPJLOXGPOPCK-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 417.34, ALogP 5.34, HBA 4, HBD 1, PSA 51.85, QED 0.62
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: FJOMFDMZEGTXGE-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 494.21, ALogP 6.52, HBA 4, HBD 1, PSA 51.85, QED 0.34
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: PHUABTSYWDBBFI-FMPLIMMPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 663.07, ALogP 4.83, HBA 7, HBD 2, PSA 134.24, QED 0.34
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Nc2c(C)cc(C)cc2C)c1C
InChIKey: NOVMRCQAXSODAQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation counter
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 326.48, ALogP 5.93, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CCC(CC)Nc1cc(C)nc(Nc2c(C)cc(C)cc2C)c1C
InChIKey: UGYIEPKQPVBMND-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation counter
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 325.5, ALogP 5.97, HBA 3, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: HQHSJJZIICGOIX-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human PDK1
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C[C@@H]1C(=O)NO
InChIKey: NUJFJWLOHBNAHZ-QRWLVFNGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.28, ALogP 3.8, HBA 5, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): CC[C@@H](CO)Nc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C(=O)NC
InChIKey: PBZWSSIFISEGAS-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation counter
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.9, ALogP 3.99, HBA 5, HBD 3, PSA 83.48, QED 0.66
Compound (SMILES): Cc1cc(COc2ccc(C[C@]3(C(=O)N(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: CCKCYJWNJAYJKS-BWKNWUBXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 433.51, ALogP 3.26, HBA 5, HBD 2, PSA 91.76, QED 0.44
Compound (SMILES): COC(=O)[C@]1(c2cccc(Oc3ccccc3C)c2)C[C@H]1C(=O)NO
InChIKey: DLYWRRJQIAZFLM-KXBFYZLASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 341.36, ALogP 2.72, HBA 5, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): COC(=O)[C@]1(c2cccc(Oc3ccc(C)cc3)c2)C[C@H]1C(=O)NO
InChIKey: PDLMEJFFFHKMNV-LPHOPBHVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 341.36, ALogP 2.72, HBA 5, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): CC#CCOc1cccc([C@@]2(C(=O)OC)C[C@H]2C(=O)NO)c1
InChIKey: YSRBIYDEEXPRDU-BBRMVZONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.31, ALogP 1.02, HBA 5, HBD 2, PSA 84.86, QED 0.37
Compound (SMILES): O=C(NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: DPRAZISSQCADOT-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Gli-Luc Assay: Compounds may be tested in the "Gli-Luc" assay below, using the cell line 10T(s12), wherein the cells contain a Hedgehog-responsive reporter construct utilizing Luciferase as the reporter gene. In this way, Hedgehog pathway signaling activity can be measured via the Gli-Luc response.10t1/2(s12) cells are plated in a 96-well micro-titer plate (MTP) at 20,000 cells/well in full medium [DMEM with 10% FBS]. Then plates are placed in the incubator for incubation overnight (O/N), at 37° C. and 5% CO2. After 24 h, the medium is replaced with Luciferase-assay medium (DMEM with 0.5% FBS). Compounds are thawed and diluted in assay medium at 3:1000 (about 300-fold) resulting in a starting concentration of about 30 uM.Subsequently, 150 ul of each 30 uM sample is added to the first wells (in triplicate). The MTP samples are then diluted at 3-fold dilutions to a total of seven wells, ultimately resulting in a regiment of seven dilutions in triplicate, for each compound.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 456.4, ALogP 4.87, HBA 4, HBD 2, PSA 76.02, QED 0.43
Compound (SMILES): CCNC(=O)c1c(O)c(Cc2ccc(OC)cc2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey: ZXQPEYYMUBKGOA-JLMLEOCNSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 assessed as renal glucose reabsorption
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.48, ALogP -0.04, HBA 9, HBD 7, PSA 168.94, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: IFXXCDFBSLSCGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 577.73, ALogP 6.08, HBA 7, HBD 3, PSA 102.49, QED 0.24
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3)c2)c1
InChIKey: IRPDQNYYMPGXNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 581.68, ALogP 4.8, HBA 9, HBD 3, PSA 120.95, QED 0.26
Compound (SMILES): COc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: HFLCZNNDZKKXCS-OUUBHVDSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 376.41, ALogP 0.46, HBA 7, HBD 4, PSA 108.61, QED 0.58
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C(N)=O)cc2C)c1C
InChIKey: ZPSJLQMQKUVCKZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 356.47, ALogP 4.77, HBA 4, HBD 1, PSA 74.44, QED 0.77
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(I)cc2C)c1C
InChIKey: SUBJJINLXUSJIE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 439.34, ALogP 6.28, HBA 3, HBD 0, PSA 31.35, QED 0.5
Compound (SMILES): CC(NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: FZQYVSVNAAICAM-YSYXNDDBSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.56, ALogP 3.63, HBA 4, HBD 3, PSA 92.42, QED 0.45
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: OPYOJVJATARELS-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.33, ALogP 4.41, HBA 5, HBD 1, PSA 55.09, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2ccc3cc(N)ccc3n2)CC1
InChIKey: MTXXOEHYWJHPTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 405.55, ALogP 3.84, HBA 6, HBD 2, PSA 66.65, QED 0.44
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: DFQZLKUNPFWAPK-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 445.39, ALogP 5.96, HBA 4, HBD 1, PSA 51.85, QED 0.54
Compound (SMILES): COc1ccc2ccc(NCCCCCN3CCN(c4ccccc4OC)CC3)nc2c1
InChIKey: UAEMHPQLJHXPFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 434.58, ALogP 4.66, HBA 6, HBD 1, PSA 49.86, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2ccc3cc(C)ccc3n2)CC1
InChIKey: LTAWZNAXYRQBIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 404.56, ALogP 4.57, HBA 5, HBD 1, PSA 40.63, QED 0.56
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(N)n12
InChIKey: IWXIAMLCFOOOMV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.32, ALogP 1.51, HBA 8, HBD 2, PSA 117.24, QED 0.58
Compound (SMILES): CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(Br)cc2C)c1C
InChIKey: USORJQXJHPZQNE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation counter
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 391.35, ALogP 6.47, HBA 3, HBD 1, PSA 34.15, QED 0.61
Compound (SMILES): CC[C@@H](CO)Nc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C(=O)OC
InChIKey: IWNVXQFPEPXFQP-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation counter
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 392.88, ALogP 4.42, HBA 6, HBD 2, PSA 80.68, QED 0.68
Compound (SMILES): CNC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
InChIKey: DUKCODHLTGRCTA-YKSBVNFPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.48, ALogP 2.92, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C
InChIKey: GATYVUUKXLTIJT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation counter
Measurement: IC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 346.9, ALogP 6.36, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Cc1cc(COc2ccc(C[C@]3(C(N)=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZWPPXQSIUHCIOD-XXBNENTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 405.45, ALogP 2.66, HBA 5, HBD 3, PSA 114.54, QED 0.41
Compound (SMILES): COC(=O)[C@]1(c2cccc(Oc3ccc4ccccc4c3)c2)C[C@H]1C(=O)NO
InChIKey: SAGRPSRSCCTABN-UGKGYDQZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 377.4, ALogP 3.57, HBA 5, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): COC(=O)[C@]1(c2cccc(OCCc3ccc4ccccc4c3)c2)C[C@H]1C(=O)NO
InChIKey: WIUQVVMGJZANSX-URXFXBBRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.45, ALogP 3.4, HBA 5, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): COC(=O)[C@]1(c2cccc(OCCc3cccc4ccccc34)c2)C[C@H]1C(=O)NO
InChIKey: MAYKYUCRWNNUOU-URXFXBBRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.45, ALogP 3.4, HBA 5, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): CC(NC(=O)Nc1cccc(C(F)(F)F)c1)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: FWTLSESMESYHEC-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Gli-Luc Assay: Compounds may be tested in the "Gli-Luc" assay below, using the cell line 10T(s12), wherein the cells contain a Hedgehog-responsive reporter construct utilizing Luciferase as the reporter gene. In this way, Hedgehog pathway signaling activity can be measured via the Gli-Luc response.10t1/2(s12) cells are plated in a 96-well micro-titer plate (MTP) at 20,000 cells/well in full medium [DMEM with 10% FBS]. Then plates are placed in the incubator for incubation overnight (O/N), at 37° C. and 5% CO2. After 24 h, the medium is replaced with Luciferase-assay medium (DMEM with 0.5% FBS). Compounds are thawed and diluted in assay medium at 3:1000 (about 300-fold) resulting in a starting concentration of about 30 uM.Subsequently, 150 ul of each 30 uM sample is added to the first wells (in triplicate). The MTP samples are then diluted at 3-fold dilutions to a total of seven wells, ultimately resulting in a regiment of seven dilutions in triplicate, for each compound.
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 470.43, ALogP 5.43, HBA 4, HBD 2, PSA 76.02, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: YNJXLRWECIJSPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 603.65, ALogP 6.11, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: FWYVIDHPTFCOBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 601.61, ALogP 5.11, HBA 9, HBD 3, PSA 120.95, QED 0.27
Compound (SMILES): CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: NNDKWLZUMMJBLA-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Gli-Luc Assay: Compounds may be tested in the "Gli-Luc" assay below, using the cell line 10T(s12), wherein the cells contain a Hedgehog-responsive reporter construct utilizing Luciferase as the reporter gene. In this way, Hedgehog pathway signaling activity can be measured via the Gli-Luc response.10t1/2(s12) cells are plated in a 96-well micro-titer plate (MTP) at 20,000 cells/well in full medium [DMEM with 10% FBS]. Then plates are placed in the incubator for incubation overnight (O/N), at 37° C. and 5% CO2. After 24 h, the medium is replaced with Luciferase-assay medium (DMEM with 0.5% FBS). Compounds are thawed and diluted in assay medium at 3:1000 (about 300-fold) resulting in a starting concentration of about 30 uM.Subsequently, 150 ul of each 30 uM sample is added to the first wells (in triplicate). The MTP samples are then diluted at 3-fold dilutions to a total of seven wells, ultimately resulting in a regiment of seven dilutions in triplicate, for each compound.
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 484.45, ALogP 5.77, HBA 4, HBD 1, PSA 67.23, QED 0.37
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(Br)cc2C)c1C
InChIKey: QNPRMOFBDFVHPD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 392.34, ALogP 6.44, HBA 3, HBD 0, PSA 31.35, QED 0.57
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C
InChIKey: BCJREEKSOYQYQL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 347.89, ALogP 6.33, HBA 3, HBD 0, PSA 31.35, QED 0.61
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: KZNXVRTZOQUIBX-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 522.26, ALogP 7.13, HBA 4, HBD 1, PSA 51.85, QED 0.3
Compound (SMILES): CCc1c(C)cc2c(c1O)C(=O)C1=C(C2=O)C(C)(C)C(=O)C(C)(C(=O)OC)O1
InChIKey: AWPSWILWXHEXFW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.4, ALogP 2.45, HBA 7, HBD 1, PSA 106.97, QED 0.61
Compound (SMILES): COc1ccc2ccc(NCCCCN3CCN(c4ccccc4OC)CC3)nc2c1
InChIKey: DQPJFBDJGHOLKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 420.56, ALogP 4.27, HBA 6, HBD 1, PSA 49.86, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)CN2C(=O)[C@@H](COC(=O)Nc3ccc(Cl)cc3C(F)(F)F)N=C(c3ccccc3)c3ccccc32)cc1
InChIKey: KVJNHGJPSLZMJA-MDNLODNFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 859.32, ALogP 8.27, HBA 8, HBD 2, PSA 143.47, QED 0.11
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: ZSEJGVQTBLJRCQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of CRF1 receptor
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 327.47, ALogP 5.98, HBA 3, HBD 0, PSA 31.35, QED 0.65
Compound (SMILES): CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: VIZBSVDBNLAVAW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation counter
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 326.48, ALogP 6.02, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): NC(=O)C1(Cc2ccc(OCc3ccccc3)cc2)CC1C(=O)NO
InChIKey: KJHGYXBQRZPENB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 340.38, ALogP 1.81, HBA 4, HBD 3, PSA 101.65, QED 0.53
Compound (SMILES): CC1(C)C=CC2=C(O1)C(=O)c1cc(O)ccc1C2=O
InChIKey: ZQUFQXMCFAKBCU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 256.26, ALogP 2.39, HBA 4, HBD 1, PSA 63.6, QED 0.77
Compound (SMILES): COC(=O)[C@]1(c2cccc(OCCc3ccccc3)c2)C[C@H]1C(=O)NO
InChIKey: VZOJUACXRRBOTB-PXNSSMCTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 355.39, ALogP 2.24, HBA 5, HBD 2, PSA 84.86, QED 0.45
Compound (SMILES): COC(=O)[C@]1(c2cccc(OCc3ccc4ccccc4c3)c2)C[C@H]1C(=O)NO
InChIKey: RBSUCNUKTNDLBX-REWPJTCUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.42, ALogP 3.35, HBA 5, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): COC(=O)[C@]1(c2cccc(OCc3ccc(Cl)cc3)c2)C[C@H]1C(=O)NO
InChIKey: ITHBVBYDVWARMD-LPHOPBHVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 375.81, ALogP 2.86, HBA 5, HBD 2, PSA 84.86, QED 0.46
Compound (SMILES): COC(=O)[C@]1(c2cccc(OCc3cccc(F)c3)c2)C[C@H]1C(=O)NO
InChIKey: IORRFRJDHULMSQ-LPHOPBHVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 359.35, ALogP 2.34, HBA 5, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: JIMJOFDKLFAAOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 607.61, ALogP 5.94, HBA 7, HBD 3, PSA 102.49, QED 0.22
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1
InChIKey: GYXYRHICZGGSGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.65, ALogP 4.79, HBA 8, HBD 3, PSA 111.72, QED 0.29
Compound (SMILES): CCC(CC)Oc1nc(C)cc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: OZLTVVTUZACOCY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of CRF1 receptor
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 327.47, ALogP 5.98, HBA 3, HBD 0, PSA 31.35, QED 0.65
Compound (SMILES): CCCc1cc(C)c(Oc2nc(C)cc(OC(CC)CC)c2C)c(C)c1
InChIKey: FYQFOGYGYVFCMX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 355.52, ALogP 6.63, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(F)cc2C)c1C
InChIKey: HZUKGUULXSVBRC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 331.43, ALogP 5.81, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): C[n+]1cccc(-c2cccc(O)c2)c1.[I-]
InChIKey: NBPHWNFFKBEZTJ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 186.23, ALogP 1.88, HBA 1, HBD 1, PSA 24.11, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc[n+](C)cc2)cc1.[I-]
InChIKey: ZRZSBMSQRZTISP-UHFFFAOYSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 184.26, ALogP 2.49, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: PLPHADTYPPFRRC-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 446.38, ALogP 5.03, HBA 5, HBD 1, PSA 55.09, QED 0.61
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: IEDOQPJIOGYHSJ-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 417.34, ALogP 5.34, HBA 4, HBD 1, PSA 51.85, QED 0.62
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: KYEFUEVBQBMRCK-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 494.21, ALogP 6.52, HBA 4, HBD 1, PSA 51.85, QED 0.34
Compound (SMILES): CCS(=O)(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: SQGORGFXCWFDEK-QJYCUBOESA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 781.25, ALogP 7.23, HBA 7, HBD 2, PSA 134.24, QED 0.15
Compound (SMILES): COc1ccc2ccc(NCCCN3CCN(c4ccccc4OC)CC3)nc2c1
InChIKey: OPJNEWMACMCBLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 406.53, ALogP 3.88, HBA 6, HBD 1, PSA 49.86, QED 0.57
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: NJRZPPVQNUUPRV-JZPORDAXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 829.3, ALogP 8.27, HBA 7, HBD 2, PSA 134.24, QED 0.12
Compound (SMILES): COc1ccc2c(c1)C(=O)C1=C(OC(C)(C)C=C1)C2=O
InChIKey: ZULKZQSNYAFTKS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 270.28, ALogP 2.69, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
InChIKey: HJWMYFBKJRVWJY-YKSBVNFPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.47, ALogP 3.35, HBA 6, HBD 2, PSA 97.75, QED 0.35
Compound (SMILES): Cc1cc(COc2cccc([C@@]3(C(=O)N4CCN(C)CC4)C[C@H]3C(=O)NO)c2)c2ccccc2n1
InChIKey: XACGDVHRXILWLO-HOFKKMOUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.56, ALogP 2.66, HBA 6, HBD 2, PSA 95, QED 0.42
Compound (SMILES): COC(=O)[C@]1(c2cccc(OCc3ccc(C(F)(F)F)cc3)c2)C[C@H]1C(=O)NO
InChIKey: HQSYCSALPNGTSD-LPHOPBHVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.36, ALogP 3.22, HBA 5, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): COC(=O)[C@]1(c2cccc(OCc3cccc(OC)c3)c2)C[C@H]1C(=O)NO
InChIKey: MYZBBCQWECBDNK-PXNSSMCTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.39, ALogP 2.21, HBA 6, HBD 2, PSA 94.09, QED 0.44
Compound (SMILES): COC(=O)[C@]1(c2cccc(OCc3cccc(C(F)(F)F)c3)c2)C[C@H]1C(=O)NO
InChIKey: HFBCDWUJKHOSLS-LPHOPBHVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.36, ALogP 3.22, HBA 5, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: ANLGZXDPMDHZMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521.63, ALogP 4.79, HBA 7, HBD 3, PSA 102.49, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2cnoc2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: UIESULVIFHCGIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 526.6, ALogP 4.08, HBA 9, HBD 3, PSA 128.52, QED 0.33
Compound (SMILES): O=C1Oc2ccc3cc(Br)ccc3c2CC1c1ccccc1
InChIKey: KNCWGGDYISFPIT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of Sirt1
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.21, ALogP 4.85, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)nc2C)c1C
InChIKey: KOYRJELGUSTHJQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 328.46, ALogP 5.38, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): CCc1cc(C)c(Oc2nc(C)cc(OC(CC)CC)c2C)c(C)c1
InChIKey: OZPPXEJMNBVQQU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 341.5, ALogP 6.24, HBA 3, HBD 0, PSA 31.35, QED 0.6
Compound (SMILES): O=C1CC(c2ccccc2)c2c(ccc3cc(Br)ccc23)N1
InChIKey: NLRNGKTYUCXTPF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 352.23, ALogP 5.08, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1cc(C)c(Oc2nc(C)cc(OC3CCOC3)c2C)c(C)c1
InChIKey: VLYZKJBTVCEEAQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 327.42, ALogP 4.58, HBA 4, HBD 0, PSA 40.58, QED 0.82
Compound (SMILES): O=c1oc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIKey: WWPDOXILIDUTHY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 11.26 nM (pChEMBL 7.949999809265137)
Descriptors: MW 357.5, ALogP 3.33, HBA 5, HBD 0, PSA 41.62, QED 0.74
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cccc2C)c1C
InChIKey: IGQLJXHGKYDRAE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 313.44, ALogP 5.67, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): C[n+]1ccc(-c2cccc(Cl)c2)cc1.[I-]
InChIKey: QFFLVVBQLZWYNS-UHFFFAOYSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 204.68, ALogP 2.83, HBA 0, HBD 0, PSA 3.88, QED 0.63
Compound (SMILES): C[n+]1ccc(-c2ccc(C(F)(F)F)cc2)cc1.[I-]
InChIKey: DVFYXISMOLZPLM-UHFFFAOYSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 238.23, ALogP 3.2, HBA 0, HBD 0, PSA 3.88, QED 0.67
Compound (SMILES): C[n+]1ccc(-c2cccc(C(F)(F)F)c2)cc1.[I-]
InChIKey: VKTYUVJCTHDQQU-UHFFFAOYSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 238.23, ALogP 3.2, HBA 0, HBD 0, PSA 3.88, QED 0.67
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O
InChIKey: CQWAYRTZXZSUEP-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.53, ALogP 3.24, HBA 4, HBD 3, PSA 92.42, QED 0.46
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIKey: HYLBJCWJBAFCRX-DQEYMECFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 476.64, ALogP 4.35, HBA 5, HBD 2, PSA 81.42, QED 0.34
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(-n2cccc2)c1C(=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: FSDRQNSFQHSTFS-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 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 459.76, ALogP 5.86, HBA 4, HBD 1, PSA 51.85, QED 0.41
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: JYMFGFSCTSBMDF-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 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 418.33, ALogP 4.41, HBA 5, HBD 1, PSA 55.09, QED 0.68
Compound (SMILES): COc1ccc2ccc(NCCN3CCN(c4ccccc4OC)CC3)nc2c1
InChIKey: PJMJWAVNRBMQNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 392.5, ALogP 3.49, HBA 6, HBD 1, PSA 49.86, QED 0.66
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(-n2cccc2)c1C(=O)NN1CCCCC1
InChIKey: CVSFQMUELAWQBC-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 > 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.88, ALogP 3.76, HBA 5, HBD 1, PSA 55.09, QED 0.75
Compound (SMILES): O=C(O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1
InChIKey: ITCFZHHZPCADGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 347.4, ALogP 1.63, HBA 8, HBD 2, PSA 100.47, QED 0.75
Compound (SMILES): CS(=O)(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: PVAHZANMBSQBFY-SRYDKBLCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 767.23, ALogP 6.84, HBA 7, HBD 2, PSA 134.24, QED 0.16
Compound (SMILES): CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C(O)C1O
InChIKey: BWUBVTJKPLBVDI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 274.27, ALogP 0.85, HBA 5, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C(O)C1Br
InChIKey: DIBKKQIYKZQPKG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 337.17, ALogP 2.25, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): Cc1cc(COc2cccc([C@@]3(C(=O)NC4CCCCC4)C[C@H]3C(=O)NO)c2)c2ccccc2n1
InChIKey: ZXMMRYGLIUZGFD-CUBQBAPOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.57, ALogP 4.33, HBA 5, HBD 3, PSA 100.55, QED 0.35
Compound (SMILES): COC(=O)[C@]1(c2cccc(OC)c2)C[C@H]1C(=O)NO
InChIKey: LVHUOQQHFDHTIE-GWCFXTLKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 265.26, ALogP 0.63, HBA 5, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): NC(=O)C1(c2cccc(OCc3ccccc3)c2)CC1C(=O)NO
InChIKey: NIKMJLUIYYZWFB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.35, ALogP 1.51, HBA 4, HBD 3, PSA 101.65, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NC2CCN(C)CC2)nc1
InChIKey: RCPGEVOBRRSEJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 512.54, ALogP 4.81, HBA 6, HBD 3, PSA 99.25, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1
InChIKey: CAUQFXUMOJTTIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 459.55, ALogP 3.49, HBA 7, HBD 3, PSA 102.49, QED 0.52
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3nccs3)n2)n1
InChIKey: WVDKULPCDHAQIA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.52, ALogP 1.59, HBA 9, HBD 1, PSA 92.07, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NCCN2CCOCC2)nc1
InChIKey: XTXBDMYKIBMUHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 528.54, ALogP 4.05, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3ccccn3)n2)n1
InChIKey: IWFABDHEBLKWSW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 406.49, ALogP 1.53, HBA 8, HBD 1, PSA 92.07, QED 0.69
Compound (SMILES): C/C=C(\CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: NAKAGOOICRJDFB-QGMBQPNBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 325.45, ALogP 6.11, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)cc1
InChIKey: IBPXYDUJQWENPM-XZOQPEGZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 593.67, ALogP 4.54, HBA 5, HBD 5, PSA 128.43, QED 0.27
Compound (SMILES): O=c1oc2ccccc2n1CCCN1CCN(C2CCCCC2)CC1
InChIKey: JWHSVWAPKZRWGX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 343.47, ALogP 2.93, HBA 5, HBD 0, PSA 41.62, QED 0.84