lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: ZIMMKUOOHAWXLF-AYOVKPNZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 450.38, ALogP 3.19, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: YMCQQNULXBTOAK-ADYSRPFESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 396.49, ALogP 2.3, HBA 5, HBD 2, PSA 118.1, QED 0.76
Compound (SMILES): CC(C)(Oc1ccc(N2CCOCC2)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: PZSFNOREFIEVJQ-GZHLDQJQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 456.59, ALogP 2.26, HBA 6, HBD 2, PSA 106.78, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(OC(C)(C)C(=O)N[C@H]3C4C[C@@H]5C[C@H]3C[C@@](CC(N)=O)(C4)C5)nc2)CC1
InChIKey: MVRFQLOMWXUUJU-OECJZQBZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.63, ALogP 2.18, HBA 6, HBD 2, PSA 100.79, QED 0.63
Compound (SMILES): CC(C)(Oc1ccc(-n2cccn2)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: NOWYWFGCVSZISC-KVKMBOCQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.54, ALogP 2.61, HBA 6, HBD 2, PSA 112.13, QED 0.69
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3)c1ccc(C#N)cn1
InChIKey: ZFKLYMBYKJMHMS-ADYSRPFESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 380.49, ALogP 2.42, HBA 4, HBD 2, PSA 108.87, QED 0.82
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3)c1ccc(N2CCOCC2)nc1
InChIKey: BMMNJMWULKMUEW-GZHLDQJQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 440.59, ALogP 2.38, HBA 5, HBD 2, PSA 97.55, QED 0.71
Compound (SMILES): CNc1ccc(C(C)(C)C(=O)N[C@H]2C3C[C@@H]4C[C@H]2C[C@@](CC(N)=O)(C3)C4)cn1
InChIKey: WRLITWGJOVVDNY-LDTIKURCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 384.52, ALogP 2.59, HBA 4, HBD 3, PSA 97.11, QED 0.7
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: RERDNSGJFYIBFA-SVBPBHIXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.69, ALogP 4.7, HBA 3, HBD 2, PSA 68.44, QED 0.38
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: KPKOJXZVOJTTBP-VXKWHMMOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 4.02, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
InChIKey: KPKOJXZVOJTTBP-FCHUYYIVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity at human MC1R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 4.02, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: QJJUWWQDEUFNRO-VBOOUTDYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.72, ALogP 2.77, HBA 4, HBD 5, PSA 130.34, QED 0.14
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: QXRXXIKAVZAGHZ-SFTDATJTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity at human MC1R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
InChIKey: QXRXXIKAVZAGHZ-LEWJYISDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity at human MC3R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CC(C)(C(=O)NC1CCCC(C#N)CCC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: DJTWBQCPSRQQDF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 451.54, ALogP 3.98, HBA 5, HBD 1, PSA 72.26, QED 0.75
Compound (SMILES): CC(C)(C(=O)NC1CC[C@@H]2[C@H](CC1)[C@H]2C(N)=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: OJTRJEAMMHBCDD-VVXSQCBMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 467.54, ALogP 2.41, HBA 5, HBD 2, PSA 91.56, QED 0.69
Compound (SMILES): O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: PZWWUMRKSGYBFR-ZEQRLZLVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 3.52, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: PZWWUMRKSGYBFR-BJKOFHAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 3.52, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCC1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: XJQAEHQNLAKSQM-MUZLMXHHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.52, ALogP 3.01, HBA 5, HBD 2, PSA 85.77, QED 0.69
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SXGLAMMLCWTPKO-MXYWLUFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 481.56, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.68
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SXGLAMMLCWTPKO-SUFHFBDXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.56, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.68
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1nc(C#N)c(N)o1)(C2)C3
InChIKey: GTHCHCGWMUMNIC-QYZWLEAQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.96, ALogP 4.2, HBA 6, HBD 2, PSA 114.17, QED 0.7
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: JBFDKOOTXBMPAU-MXYWLUFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 482.55, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1nnc(N)[nH]1)(C2)C3
InChIKey: ABFKDXBHEQHAFL-FWQQIOJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.95, ALogP 3.46, HBA 5, HBD 3, PSA 105.92, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1ncc[nH]1)(C2)C3
InChIKey: XGDUOZKIZRASEM-XPFQKKRMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 413.95, ALogP 4.48, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC(C)(C(=O)NC12CCC(C(N)=O)(CC1)CC2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: ZJEWQOHEBJRFFN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.54, ALogP 2.7, HBA 5, HBD 2, PSA 91.56, QED 0.69
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCCC(C#N)CCC1
InChIKey: XXQVINRKAJUVSG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.87, ALogP 4.48, HBA 3, HBD 1, PSA 62.12, QED 0.87
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1ccno1)(C2)C3
InChIKey: PLQQJMFGNKDHGI-IRTUOURPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 414.93, ALogP 4.75, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](/C(N)=N/O)(C2)C3
InChIKey: QGTLXYMZZZDJFY-SOHFMQRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 405.93, ALogP 3.55, HBA 4, HBD 3, PSA 96.94, QED 0.3
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CCCC1C[C@H](C(=O)O)C2
InChIKey: MGYATIZKIVDSGV-QODXQOHISA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.88, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIKey: QAQJMLQRFWZOBN-LAUBAEHRSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00689
Assay: The compound was tested for inhibition of malt Alpha-amylase by Megazyme assay
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 414.54, ALogP 4.62, HBA 7, HBD 3, PSA 113.29, QED 0.23
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(C(C)(C)C)CC2)CC1
InChIKey: FJHLLCXNGZGREC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 295.47, ALogP 2.89, HBA 2, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: LIWQRVPGHLYPQJ-JEJOPICUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 352.4, ALogP 3.81, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1/C=C/c1cncc(C(N)=O)c1
InChIKey: WJVCASAEBZAPDS-ONEGZZNKSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 268.32, ALogP 2.67, HBA 3, HBD 2, PSA 76.21, QED 0.9
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2NS(C)(=O)=O
InChIKey: IIGBHFJNVWQBMB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.9, ALogP 2.99, HBA 4, HBD 2, PSA 85.08, QED 0.79
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2N
InChIKey: UEGRKPLAHWHWQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 299.81, ALogP 3.4, HBA 3, HBD 2, PSA 64.93, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WQSCKYAATADRBI-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 receptor expressed in HEK293 or CHOK1 cells after 2 hrs by gamma-counting assay
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1061.25
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIKey: HLILQABBLFGERM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of recombinant LCK by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 527.02, ALogP 5.18, HBA 9, HBD 1, PSA 87.2, QED 0.38
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-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 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant His-tagged human CSF1R catalytic domain expressed in baculovirus expression system using TAMRA-KKKSPGEYVNIEFG as substrate preincubated for 30 mins followed by substrate addition and measured after 120 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCc3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: POAHYXZXLSZBDG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR L300A mutant expressed in COS7 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 727.84, ALogP 8.16, HBA 7, HBD 2, PSA 88.37, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC3=NCCN3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: VLDSOJXTMRDIAY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR L300A mutant expressed in COS7 cells
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 662.77, ALogP 6.21, HBA 9, HBD 2, PSA 83.66, QED 0.19
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1
InChIKey: BLXRKDXUWQFGAW-OUKQBFOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 in presence of 100 uM ATP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: IXYLIAXCCAHPJQ-OUKQBFOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 in presence of 100 uM ATP
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: KNSDLOIIFWEGLS-OUKQBFOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 in presence of 100 uM ATP
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(O)c1
InChIKey: WELGNMVJTNYIRH-OUKQBFOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 in presence of 100 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccccc3CNC1CO2
InChIKey: QDUNOUQOKOYLCH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human cloned dopamine D1 receptor
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1CO
InChIKey: LOTUARPYXHNGEY-BUHFOSPRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 in presence of 100 uM ATP
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: UOQYIXROQIKTLQ-JYMLRBTQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.49, ALogP 2.94, HBA 4, HBD 2, PSA 84.82, QED 0.85
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: WREHUVWNPSWCPW-YJPTXTSQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 3.18, HBA 4, HBD 2, PSA 84.82, QED 0.83
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](CCC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-HZCBDIJESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM-241385 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC4C[C@@H]3[C@H]3O[C@@H]43)[nH]c2n(CCC)c1=O
InChIKey: OQCJPFYWFGUHIN-KAELQNTISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 344.42, ALogP 1.6, HBA 6, HBD 1, PSA 85.21, QED 0.83
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: KHWJVDNWRQSROE-FERBBOLQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine-induced contraction of Sprague-Dawley rat spleen
Measurement: Kd = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 399.49, ALogP 3.39, HBA 6, HBD 1, PSA 58.18, QED 0.69
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)CCCC2.Cl
InChIKey: KGWXTAUOHMLWSB-LMOVPXPDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine-induced contraction of Sprague-Dawley rat spleen
Measurement: Kd = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): CC(=O)SCc1ccc(-c2cccnc2)o1
InChIKey: RZXSREPAAUXUKM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: Ki = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 233.29, ALogP 3.12, HBA 4, HBD 0, PSA 43.1, QED 0.82
Compound (SMILES): SCc1ccc(-c2cccnc2)o1
InChIKey: GLMNDKCXHHOKIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 191.25, ALogP 2.77, HBA 3, HBD 1, PSA 26.03, QED 0.74
Compound (SMILES): CSCc1ccc(-c2cccnc2)o1
InChIKey: QSLAHFFHHYZNQL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: Ki = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 205.28, ALogP 3.2, HBA 3, HBD 0, PSA 26.03, QED 0.77
Compound (SMILES): COc1cccc(-c2ccccc2)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: AFUDWLGGLABPSJ-FYZYNONXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine-induced contraction of Sprague-Dawley rat spleen
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): c1cncc(-c2ccc(C3SCCS3)o2)c1
InChIKey: UITMTMQMFFBLFB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: Ki = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 249.36, ALogP 3.82, HBA 4, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): NCc1ccc(-c2ccccc2)o1
InChIKey: HQHHWOJYOUTZHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 173.21, ALogP 2.41, HBA 2, HBD 1, PSA 39.16, QED 0.76
Compound (SMILES): COc1ccc(-c2ccccc2)cc1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: JHHAAVCPJVMVLF-BDQAORGHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine-induced contraction of Sprague-Dawley rat spleen
Measurement: Kd = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): NCc1ccc(-c2ccccc2)s1
InChIKey: PKRPFYKLLXGKDE-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 189.28, ALogP 2.87, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): COc1cc(-c2ccccc2)ccc1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: ZHJBQCNJMQLLPC-BDQAORGHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine-induced contraction of Sprague-Dawley rat spleen
Measurement: Kd = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): Cc1csc(-c2cccnc2)n1
InChIKey: MOUXQYCTQDNCAQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 176.24, ALogP 2.51, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): c1cncc(-c2cc[nH]n2)c1
InChIKey: JJLMOUMOJSUSSX-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 145.17, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: BXAUNYRCMJYSAD-BOXHHOBZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Activity at adrenergic alpha 1A receptor assessed as antagonsim of noradrenaline-induced contraction of Sprague-Dawley rat prostate
Measurement: Kd = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 419.52, ALogP 4.54, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): NCc1cc(-c2cccnc2)n[nH]1
InChIKey: OTHCSWRZZBYQIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: Ki = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 174.21, ALogP 0.93, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): NCc1cc(-c2cccnc2)no1
InChIKey: HQTBIZDUNOAXTD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 175.19, ALogP 1.2, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: KHYOUGAATNYCAZ-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 500.21, ALogP -1.13, HBA 12, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-QHCPKHFHSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-UQKRIMTDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Activity at adrenergic alpha 1A receptor assessed as antagonsim of noradrenaline-induced contraction of Sprague-Dawley rat prostate
Measurement: Kd = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-PFEQFJNWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Activity at adrenergic alpha 1A receptor assessed as antagonsim of noradrenaline-induced contraction of Sprague-Dawley rat prostate
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: IWFHOSULCAJGRM-UAKXSSHOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 563.04, ALogP -1.74, HBA 12, HBD 7, PSA 264.37, QED 0.17
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3ccccc3cc2O1.Cl
InChIKey: FVVZSOKZMFBYMX-FERBBOLQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine-induced contraction of Sprague-Dawley rat spleen
Measurement: Kd = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 395.46, ALogP 3.67, HBA 6, HBD 1, PSA 58.18, QED 0.59
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-LMOVPXPDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine-induced contraction of Sprague-Dawley rat spleen
Measurement: Kd = 0.2042 nM (pChEMBL 9.6899995803833)
Descriptors: MW 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-UNTBIKODSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine-induced contraction of Sprague-Dawley rat spleen
Measurement: Kd = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2ccccc2)cc1
InChIKey: QDWSVWMOWVHELW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.46, ALogP 3.47, HBA 7, HBD 4, PSA 112.99, QED 0.37
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1
InChIKey: RDTDWGQDFJPTPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.4, ALogP 5.33, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC
InChIKey: ARQPPPCSTGSCQR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 569.61, ALogP 4.04, HBA 9, HBD 4, PSA 137.52, QED 0.16
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTQ7
Assay: Binding constant for GRK7 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: NHWDCHTVLMYOHN-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.54, ALogP 4.43, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: MXYWRAMYWAFZNP-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.42, ALogP 5.44, HBA 3, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): O=C(NC1CCN(C2CCc3cc4c(cc32)OCO4)CC1)c1cc(=O)c2cc(F)ccc2o1
InChIKey: BMVVLXNEZZJMOQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 450.47, ALogP 3.54, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(N1CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC1)CC2
InChIKey: PHWDAICGTWFRGW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 463.51, ALogP 3.77, HBA 5, HBD 2, PSA 91.65, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: VBWCMILVHANAGG-YTTGMZPUSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (mean IC50)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 623.75, ALogP 5.48, HBA 5, HBD 6, PSA 148.34, QED 0.05
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MVGAXXKEFDOLGL-AIBWNMTMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 470.64, ALogP 4.26, HBA 6, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O
InChIKey: SJCJCRMVAKSLPL-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 288.11
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: WREGAGBMMHFZHU-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.47, ALogP 1.92, HBA 6, HBD 2, PSA 103.69, QED 0.71
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: RERDNSGJFYIBFA-SVBPBHIXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.69, ALogP 4.7, HBA 3, HBD 2, PSA 68.44, QED 0.38
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: KPKOJXZVOJTTBP-VXKWHMMOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 4.02, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
InChIKey: KPKOJXZVOJTTBP-FCHUYYIVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity at human MC3R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 4.02, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: QJJUWWQDEUFNRO-VBOOUTDYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.72, ALogP 2.77, HBA 4, HBD 5, PSA 130.34, QED 0.14
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: QXRXXIKAVZAGHZ-SFTDATJTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity at human MC3R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
InChIKey: QXRXXIKAVZAGHZ-LEWJYISDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Activity at human MC5R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: PZWWUMRKSGYBFR-ZEQRLZLVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 3.52, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: PZWWUMRKSGYBFR-BJKOFHAPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 3.52, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SXGLAMMLCWTPKO-MXYWLUFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.56, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIKey: QAQJMLQRFWZOBN-LAUBAEHRSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00689
Assay: Inhibitory constant against Alpha-amylase
Measurement: Ki < 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 414.54, ALogP 4.62, HBA 7, HBD 3, PSA 113.29, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: LIWQRVPGHLYPQJ-JEJOPICUSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Binding affinity to rhesus monkey histamine H3 receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 352.4, ALogP 3.81, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2N
InChIKey: UEGRKPLAHWHWQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 299.81, ALogP 3.4, HBA 3, HBD 2, PSA 64.93, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WQSCKYAATADRBI-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at urotensin 2 receptor (unknown origin) expressed in HEK293 cells co-expressing Gq-polycistronic BRET biosensor assessed as induction of Gq activation measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1061.25
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIKey: HLILQABBLFGERM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant FLT1 by ELISA
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 527.02, ALogP 5.18, HBA 9, HBD 1, PSA 87.2, QED 0.38
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to recombinant human EPHA2 (D596 to G900 residues) expressed in insect cells incubated for 30 mins by MST assay
Measurement: Kd = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCc3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: POAHYXZXLSZBDG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR D302A mutant expressed in COS7 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 727.84, ALogP 8.16, HBA 7, HBD 2, PSA 88.37, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC3=NCCN3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: VLDSOJXTMRDIAY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR D302A mutant expressed in COS7 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 662.77, ALogP 6.21, HBA 9, HBD 2, PSA 83.66, QED 0.19
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccccc3CNC1CO2
InChIKey: QDUNOUQOKOYLCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: UOQYIXROQIKTLQ-JYMLRBTQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Intrinsic activity at adenosine A1 receptor assessed as blockade of CPA in isolated spontaneously beating rat atria
Measurement: Kd = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 371.49, ALogP 2.94, HBA 4, HBD 2, PSA 84.82, QED 0.85
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: WREHUVWNPSWCPW-YJPTXTSQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Intrinsic activity at adenosine A1 receptor assessed as blockade of CPA in isolated spontaneously beating rat atria
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 385.51, ALogP 3.18, HBA 4, HBD 2, PSA 84.82, QED 0.83
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: KHWJVDNWRQSROE-FERBBOLQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat thoracic aorta
Measurement: Kd = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 399.49, ALogP 3.39, HBA 6, HBD 1, PSA 58.18, QED 0.69
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)CCCC2.Cl
InChIKey: KGWXTAUOHMLWSB-LMOVPXPDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat thoracic aorta
Measurement: Kd = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): CC(=O)SCc1ccc(-c2cccnc2)o1
InChIKey: RZXSREPAAUXUKM-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 233.29, ALogP 3.12, HBA 4, HBD 0, PSA 43.1, QED 0.82
Compound (SMILES): SCc1ccc(-c2cccnc2)o1
InChIKey: GLMNDKCXHHOKIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 191.25, ALogP 2.77, HBA 3, HBD 1, PSA 26.03, QED 0.74