lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccccc1Oc1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1
InChIKey: IBGWYQVCWCVNRF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 548.41, ALogP 6.55, HBA 6, HBD 1, PSA 85.07, QED 0.17
Compound (SMILES): Cc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1C
InChIKey: FZZIIAUJWUWYCF-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 378.84, ALogP 3.11, HBA 4, HBD 0, PSA 74.76, QED 0.77
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3C#N)cc2)c2c(N)ncnc21
InChIKey: VKCVHBODVYGOIW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 369.43, ALogP 4.93, HBA 6, HBD 1, PSA 89.75, QED 0.55
Compound (SMILES): NC[C@@H]1CCC[C@H](CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC3(C=Cc4ccccc43)CC2)C1
InChIKey: DAMXHAMKVXERLM-QEGDFHJFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human sst1 receptor expressed in CHO-K1 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 539.72, ALogP 4.73, HBA 3, HBD 4, PSA 103.25, QED 0.35
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-WXZPQSMWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human sst1 receptor expressed in CHO-K1 cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1637.91
Compound (SMILES): NCCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: XSTKTMFJIRQIMS-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human sst1 receptor expressed in CHO-K1 cells
Measurement: Ki = 4264 nM (pChEMBL 5.369999885559082)
Descriptors: MW 485.63, ALogP 3.7, HBA 3, HBD 4, PSA 103.25, QED 0.37
Compound (SMILES): CCCc1sc(-c2ccccc2)nc1OC(=O)OCc1ccccc1
InChIKey: NQEGWFRYXLBHCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase (5-lo) in intact rat polymorphonuclear leukocyte RPMNL
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.44, ALogP 5.48, HBA 5, HBD 0, PSA 48.42, QED 0.55
Compound (SMILES): CCCCCC(=O)Oc1nc(-c2ccccc2)sc1-c1ccccc1
InChIKey: HQKAVFKKTZEFLJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase (5-lo) in intact rat polymorphonuclear leukocyte RPMNL
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.47, ALogP 5.96, HBA 4, HBD 0, PSA 39.19, QED 0.39
Compound (SMILES): CN1CCN(C(=O)c2ccc(N3CC(=O)N(S(=O)(=O)c4ccc(Cl)cc4)C3=O)cc2)CC1
InChIKey: FPCATIWUNJFGBZ-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.94, ALogP 1.89, HBA 6, HBD 0, PSA 98.31, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)CN(c3ccc(C)c(C)c3)C2=O)cc1OC
InChIKey: KLKUYQFIUYGVGO-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.44, ALogP 2.48, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): COc1cc(OC2CCN(Cc3c[n+]([O-])ccc3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: GYAHVWAMDVYWNR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 586.69, ALogP 4.44, HBA 7, HBD 0, PSA 98.49, QED 0.3
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: SKWSXDUHUVMPBT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 586.69, ALogP 4.44, HBA 7, HBD 0, PSA 98.49, QED 0.3
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: PSDWIGDAKCVFIN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 572.66, ALogP 4.13, HBA 7, HBD 0, PSA 98.49, QED 0.31
Compound (SMILES): O=C1CN(c2ccc(Cl)c(Cl)c2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LGVJLYPIQFOJHK-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.67, ALogP 3.8, HBA 4, HBD 0, PSA 74.76, QED 0.71
Compound (SMILES): O=C1CN(c2ccccn2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PDGAULHTLZNEKY-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.77, ALogP 1.89, HBA 5, HBD 0, PSA 87.65, QED 0.79
Compound (SMILES): O=C1CN(C2CCCCC2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XSFFLANEUWQFRE-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 356.83, ALogP 2.63, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3[N+](=O)[O-])cc2)c2c(N)ncnc21
InChIKey: PWEMILVNKQAISL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase (catalytic domain)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 389.42, ALogP 4.96, HBA 7, HBD 1, PSA 109.1, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3O)cc1)cn2C1CCCC1
InChIKey: LYBNLOMPRHYDRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase (catalytic domain)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 386.46, ALogP 5.29, HBA 6, HBD 2, PSA 86.19, QED 0.5
Compound (SMILES): COc1ccccc1Oc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1
InChIKey: QHGOOYBPYMDOFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase (catalytic domain)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.48, ALogP 5.6, HBA 6, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)(C)C
InChIKey: IPFUGNDHFBFCLN-GFOCBTRVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against recombinant HIV-2 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 674.84, ALogP 2.77, HBA 7, HBD 6, PSA 192.61, QED 0.13
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnc2ccccc2n1)C(C)C)C(C)(C)C
InChIKey: MMXGPKYYNISCHB-XGJUSQGNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against recombinant HIV-2 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 660.86, ALogP 3.95, HBA 7, HBD 5, PSA 162.41, QED 0.16
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(C)(C)C
InChIKey: VGAVLLKXJGUABN-MRBLKTHGSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against recombinant HIV-2 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 659.87, ALogP 4.55, HBA 6, HBD 5, PSA 149.52, QED 0.15
Compound (SMILES): CCCc1sc(-c2ccccc2)nc1OC(=O)OCC
InChIKey: FTMXZMODWYYZNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase (5-lo) in intact rat polymorphonuclear leukocyte RPMNL
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 291.37, ALogP 4.3, HBA 5, HBD 0, PSA 48.42, QED 0.77
Compound (SMILES): CCC1=C(c2ccc(O)cc2)C(CC)c2cc(O)ccc21
InChIKey: UITYJROEGAFMRK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional activation of estrogen receptor beta in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 280.37, ALogP 4.93, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CO)s2)CC1
InChIKey: DGESRLVPERSCQG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from COS cells membranes expressing human Alpha-1B adrenergic receptor
Measurement: Ki = 1063 nM (pChEMBL 5.96999979019165)
Descriptors: MW 318.44, ALogP 2.57, HBA 5, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): COc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1OC
InChIKey: CTBXZCFKSILVBC-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.84, ALogP 2.51, HBA 6, HBD 0, PSA 93.22, QED 0.7
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(-c3ccccc3)cc2)c1)C(F)(F)F
InChIKey: LPKJXADKMWYYEC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 579.51, ALogP 8.31, HBA 4, HBD 1, PSA 41.93, QED 0.18
Compound (SMILES): Oc1cccc2c1CCC1NCCCC21
InChIKey: RWDHALOKAOEZPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 203.28, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F
InChIKey: PAYVDVGQXAVUIO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP (unknown origin)-mediated [3H]cholesteryl ester transfer from HDL donor particles to LDL acceptor particles
Measurement: IC50 = 90011.91 nM (pChEMBL 4.050000190734863)
Descriptors: MW 557.51, ALogP 7.52, HBA 4, HBD 1, PSA 41.93, QED 0.26
Compound (SMILES): O=C1CN(c2ccccc2Cl)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GAFVUWYICCYVDN-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(CCCCc1c[nH]cn1)CCCCn1ccnc1
InChIKey: HGLJXDYMVSBVAQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Evaluated for the percent binding affinity against H1 receptor by an H1 histamine-mediated bronchospasm
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.98, ALogP 3.75, HBA 5, HBD 1, PSA 83.88, QED 0.44
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3CO)cc2)c2c(N)ncnc21
InChIKey: QTJNWMQSUXNJOF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 374.44, ALogP 4.55, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccc(C#N)cc3)cc2)c2c(N)ncnc21
InChIKey: FIXZAAXWHZTWKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.43, ALogP 4.93, HBA 6, HBD 1, PSA 89.75, QED 0.55
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)ccc2O1
InChIKey: GVDRXEKBHSNMNM-JMCQJSRRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Compound was tested in vitro for its inhibitory activity against human placental aldose reductase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 240.23, ALogP 1.66, HBA 3, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)ccc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity for Estrogen receptor alpha in HEK293 cells
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): COC1CCC2CCc3c(ccc[n+]3CCc3ccccc3)C2C1
InChIKey: GELAAOSCYVSISI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 322.47, ALogP 4.06, HBA 1, HBD 0, PSA 13.11, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC(c3ccccc3)CC2)C1=O
InChIKey: GYJAAKMDAACTDE-DHIUTWEWSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for its ability to compete with [125I]C5a for binding to C5a anaphylatoxin chemotactic receptor of human neutrophil membrane preparations
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.66, ALogP 2.92, HBA 4, HBD 4, PSA 131.62, QED 0.18
Compound (SMILES): CCCN(Cc1ccc(OC)cc1)[C@@H]1CCc2c(cccc2OC)C1
InChIKey: JAUQVGAQEBWHPG-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 339.48, ALogP 4.47, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): c1csc(-c2cnc3ccccc3n2)c1
InChIKey: ADGDUIDDAMQKAG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): CCC[n+]1cccc2c1CCC1CC(O)CCC21
InChIKey: JBJOLGADJZFNKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCCC4)cc3)Oc3ccc(O)cc3S2)cc1
InChIKey: UVCNFCMLDVBLRS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human recombinant Estrogen receptor beta was determined
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 461.58, ALogP 5.97, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1[C@@H]2CC[C@H]1CC(c1c[nH]c3ccc(O)cc13)C2
InChIKey: UXMACHURRRRGBT-QYUCKZHOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 526.51, ALogP 6.89, HBA 3, HBD 3, PSA 68.36, QED 0.21
Compound (SMILES): C[n+]1cccc2c1CCC1C(O)CCCC21
InChIKey: BUNWWTMFKMOFPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 218.32, ALogP 1.7, HBA 1, HBD 1, PSA 24.11, QED 0.66
Compound (SMILES): COC1CCC2CCc3c(ccc[n+]3Cc3ccccc3)C2C1
InChIKey: LMHRAMCQWYNSSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 308.45, ALogP 3.87, HBA 1, HBD 0, PSA 13.11, QED 0.78
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: FRWNAQDBODEVAL-YVMONPNESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 266.3, ALogP 2.08, HBA 5, HBD 1, PSA 72.24, QED 0.38
Compound (SMILES): CCCN(Cc1ccccc1)[C@@H]1CCc2c(F)cccc2C1
InChIKey: IZRKKTGXKLIJDE-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 297.42, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCCN1CCCC2c3cc(O)ccc3CCC21
InChIKey: ZIUSEXYMNHXTCK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 259.39, ALogP 3.69, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCN1CCCC2c3cc(O)ccc3CCC21
InChIKey: LGRLJXCJYMYBLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCN1CCCC2c3ccc(O)cc3CCC21
InChIKey: BGWNOOWFGJBORE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)C[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)N1C(=O)N[C@H](CCCN=C(N)N)C1=O
InChIKey: QCVVQMLTRLCLRS-NHCUHLMSSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for its ability to compete with [125I]C5a for binding to C5a anaphylatoxin chemotactic receptor of human neutrophil membrane preparations
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.63, ALogP 1.88, HBA 4, HBD 3, PSA 134.12, QED 0.23
Compound (SMILES): Cc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: CLPUWZXVKKDOLP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 517.44, ALogP 6.95, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: AEVPIESDIOSSSM-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 360.35, ALogP 1.54, HBA 5, HBD 1, PSA 112.06, QED 0.83
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3N)cc2)c2c(N)ncnc21
InChIKey: ITJWOPPSOKMWCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase (catalytic domain)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.43, ALogP 4.64, HBA 6, HBD 2, PSA 91.98, QED 0.52
Compound (SMILES): O=S1(=O)c2cc(O)ccc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: BYACGNJNGGJNNN-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human recombinant Estrogen receptor beta was determined
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 495.6, ALogP 4.61, HBA 7, HBD 2, PSA 96.3, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cc[n+]2C.[I-]
InChIKey: XEVGUAFZWVKVHK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by displacement of [125I]iodomelatonin stably expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 259.33, ALogP 1.35, HBA 2, HBD 1, PSA 42.21, QED 0.84
Compound (SMILES): O=C1NC(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])o2)S1
InChIKey: NZQGVDOVDKGZEF-YDCWOTKKSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibitory activity against class A Beta-lactamase TEM isolated from Enterobacter coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.23, ALogP 2.07, HBA 6, HBD 1, PSA 102.45, QED 0.51
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibitory activity against class A Beta-lactamase TEM isolated from Enterobacter coli
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccco1
InChIKey: POXDJVWANDRZTL-ZWGQKFFPSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibitory activity against class A Beta-lactamase TEM isolated from Enterobacter coli
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 237.31, ALogP 2.32, HBA 4, HBD 1, PSA 42.24, QED 0.63
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\SC(=S)NC2=O)cc1
InChIKey: NUIRQBZFPKGTRR-UBXZVMTISA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibitory activity against class A Beta-lactamase TEM isolated from Enterobacter coli
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.41, ALogP 2.8, HBA 4, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCC(=O)NCCc1cc[n+](C)c2ccc(OC)cc12.[I-]
InChIKey: SRFZNBFGOXDJQS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by displacement of [125I]iodomelatonin stably expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 273.36, ALogP 1.74, HBA 2, HBD 1, PSA 42.21, QED 0.84
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3ccc(N)cc3)cc2)c2c(N)ncnc21
InChIKey: QJSJCFHSACXKCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase (catalytic domain)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 373.46, ALogP 4.81, HBA 6, HBD 2, PSA 91.98, QED 0.5
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3ccc(O)cc3)cc2)c2c(N)ncnc21
InChIKey: YAUXUMSQGNPGQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase (catalytic domain)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.44, ALogP 4.93, HBA 6, HBD 2, PSA 86.19, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](Cc2ccccc2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: LVPYZGHMMIKQDG-DNQXCXABSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for its ability to compete with [125I]C5a for binding to C5a anaphylatoxin chemotactic receptor of human neutrophil membrane preparations
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 516.65, ALogP 2.29, HBA 4, HBD 4, PSA 131.62, QED 0.19
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3cccc(N)c3)cc2)c2c(N)ncnc21
InChIKey: OSYIMIXLSSLOOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase (catalytic domain)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 373.46, ALogP 4.81, HBA 6, HBD 2, PSA 91.98, QED 0.5
Compound (SMILES): Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: QDRHYWFULQVDMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 384.48, ALogP 5.9, HBA 5, HBD 1, PSA 65.96, QED 0.48
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C2CCCCC2)NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PQOPKORIBIGSBW-QVNPOUQNSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1323.49
Compound (SMILES): CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-YWRSBGDESA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoic acid receptor alpha using transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CCCN(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCc2c(cccc2OC)C1
InChIKey: OQFVFESDHDATCZ-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 354.45, ALogP 4.37, HBA 4, HBD 0, PSA 55.61, QED 0.55
Compound (SMILES): CCCC(=O)NCCc1ccnc2ccc(OC)cc12
InChIKey: QPFBTHDYEIPJKI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by displacement of [125I]iodomelatonin stably expressed in CHO cells
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 272.35, ALogP 2.7, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCC(=O)NCCc1ccnc2ccc(OC)cc12
InChIKey: WLHMPDHUDHJZMH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by displacement of [125I]iodomelatonin stably expressed in CHO cells
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 258.32, ALogP 2.31, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCCN3CCN(C)CC3)c2)cc1
InChIKey: NWLVAXXEZKFLHY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 572.66, ALogP 3.84, HBA 9, HBD 1, PSA 89.93, QED 0.29
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCCN3CCOCC3)c2)cc1
InChIKey: OEMNPEMEFUYQJO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 559.62, ALogP 3.92, HBA 9, HBD 1, PSA 95.92, QED 0.29
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCS(=O)(=O)[O-])c2)cc1.[Na+]
InChIKey: CTMMTLVGWZDCAD-UHFFFAOYSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 614.63, ALogP 3.5, HBA 11, HBD 2, PSA 156.28, QED 0.17
Compound (SMILES): NC[C@H]1CCC[C@@H](CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC3(C=Cc4ccccc43)CC2)C1
InChIKey: DAMXHAMKVXERLM-BBANNHEPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human sst1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 539.72, ALogP 4.73, HBA 3, HBD 4, PSA 103.25, QED 0.35
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)cccc2C1
InChIKey: WFENTJXFRAVXHY-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 249.37, ALogP 3.81, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: VMZBKTOJOWBBSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase (catalytic domain)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 395.47, ALogP 5.46, HBA 6, HBD 1, PSA 89.75, QED 0.5
Compound (SMILES): CCCN(Cc1ccco1)[C@@H]1CCc2c(cccc2OC)C1
InChIKey: WAKZRNAHRQKOQJ-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 299.41, ALogP 4.06, HBA 3, HBD 0, PSA 25.61, QED 0.8
Compound (SMILES): COc1cccc2c1CC[C@@H](NCc1ccccc1)C2
InChIKey: OZFLGQHJVWSALN-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 267.37, ALogP 3.34, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2Cl)c1)C(F)(F)F
InChIKey: KEYWFGQIWUCOPC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.86, ALogP 7.3, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC3(C=Cc4ccccc43)CC2)C1=O
InChIKey: IWWFHDRZZLWBNU-DNQXCXABSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for its ability to compete with [125I]C5a for binding to C5a anaphylatoxin chemotactic receptor of human neutrophil membrane preparations
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 520.68, ALogP 3.1, HBA 4, HBD 4, PSA 131.62, QED 0.18
Compound (SMILES): COc1ccc2nccc(CCNC(C)=O)c2c1
InChIKey: XFMITTLNJFUKHR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by displacement of [125I]iodomelatonin stably expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 244.29, ALogP 1.92, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CCCN(Cc1ccc(F)cc1)[C@@H]1CCc2c(cccc2OC)C1
InChIKey: NBGVZXIBORQZMS-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 327.44, ALogP 4.6, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CN1CCN(C(=O)C(CCC(C)(C)F)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cnc3ccccc3n2)CC1
InChIKey: KMPGACBMQUFFOJ-IYNMMGGUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 549.69, ALogP 3.64, HBA 6, HBD 2, PSA 98.66, QED 0.38
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@@H](C(N)=O)NC1=O
InChIKey: HARCHSZEXNNVMF-YAFRBUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 975.21, ALogP 0.31, HBA 13, HBD 12, PSA 325.98, QED 0.06
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@@H](C(N)=O)NC1=O
InChIKey: UNBDFPKZSFMPQB-FZZKYORTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 961.18, ALogP -0.08, HBA 13, HBD 12, PSA 325.98, QED 0.08
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CSSC1(C)C)C(N)=O
InChIKey: XIJALVRTLDVCSP-KCLFFFBDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1115.35
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(F)c2)c1)C(F)(F)F
InChIKey: OLUWBAQDFCJJLR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 521.4, ALogP 6.78, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: YVERQXIEPUPSEH-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 341.35, ALogP 1.72, HBA 5, HBD 0, PSA 98.55, QED 0.79
Compound (SMILES): O=C(NCC1CCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: ARNGHJQKGZGVCU-APWZRJJASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 352.43, ALogP 2.43, HBA 3, HBD 3, PSA 61.36, QED 0.76
Compound (SMILES): O=C(NCCC1CCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: YDUYOCIXWLWORE-XLIONFOSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.45, ALogP 2.82, HBA 3, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): Oc1nc(-c2cccnc2)sc1-c1ccccc1
InChIKey: NUIQGOIIFWLRQL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of 5-lipoxygenase (5-lo) in human whole blood (HWBL)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 254.31, ALogP 3.58, HBA 4, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)C1CCCN(CCc3ccccc3)C1CC2
InChIKey: CEGKVZBKRKDYNI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 307.44, ALogP 4.13, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC(C)O/C(=C\n1cncn1)c1ccc(Cl)cc1Cl
InChIKey: AZGZZCSYRASLDM-MLPAPPSSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 10 uM 1S, 3R-ACPD stimulated GTP gamma 35S binding to rat mGluR2 expressed in CHO cells
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 298.17, ALogP 3.97, HBA 4, HBD 0, PSA 39.94, QED 0.8
Compound (SMILES): O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIKey: HAUGRYOERYOXHX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity towards human Adenosine A2b receptor expressed in HEK293 cells using 5 nM [3H]DPCPX
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 214.18, ALogP 0.16, HBA 4, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: BIEYEERCTNKSDH-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 346.36, ALogP 1.85, HBA 5, HBD 0, PSA 83.99, QED 0.79
Compound (SMILES): Cc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1C(C)C
InChIKey: WGWSYTYHRXDLLS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 559.52, ALogP 8.08, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCCC(=O)O)c2)cc1
InChIKey: PHPQCIBIIVOPOY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 592.6, ALogP 4.47, HBA 10, HBD 2, PSA 139.21, QED 0.21
Compound (SMILES): NCc1ccc(NC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)cc1
InChIKey: RPWGPUBKJDYNDR-UZLBHIALSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 360.4, ALogP 3.41, HBA 3, HBD 3, PSA 75.35, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: AMOUHXSQTRSDEO-UTKZUKDTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 372.42, ALogP 3.55, HBA 3, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(CN1CCOCC1)n2C1CCCC1
InChIKey: ZSGNCHLJBWLFSG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 469.59, ALogP 5.42, HBA 7, HBD 1, PSA 78.43, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C1CCCN(CCc3ccccc3)C1CC2
InChIKey: VJLOZFYJBHCUSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 321.46, ALogP 4.43, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)C1CCCN(Cc3ccccc3)C1CC2
InChIKey: FGDCKQKSBUNQIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 293.41, ALogP 4.09, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C1=Cc2cccnc2N(C2CC2)c2ncccc21
InChIKey: MONPDXUIJPRGMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibitory activity against HIV-1 mutant type reverse transcriptase (Y181C)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 235.29, ALogP 3.26, HBA 3, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): COC(=O)COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OC)c1OC
InChIKey: IECXSVOMLVKXGN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 564.54, ALogP 3.39, HBA 11, HBD 1, PSA 128.21, QED 0.36
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OCCN3CCOCC3)cc(OCCN3CCOCC3)c2)cc1
InChIKey: XAJHFOTXBBAOCU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 674.75, ALogP 3.24, HBA 12, HBD 1, PSA 117.62, QED 0.27
Compound (SMILES): Cc1c(CC(=O)O)nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c1C
InChIKey: LKZLBRMKMWLEMI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human Aldose reductase
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 365.36, ALogP 2.42, HBA 6, HBD 1, PSA 85.08, QED 0.77
Compound (SMILES): CCN1c2ncccc2C=Cc2cccnc21
InChIKey: VUBCRLXMOBPPHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibitory activity against HIV-1 mutant type reverse transcriptase (Y181C)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.28, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.74
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SOAXVHRFUPUPAJ-OGJGZJPRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 1381.53
Compound (SMILES): CC(C)(F)CCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(=O)NO
InChIKey: KBKLJNDMGFUZAX-BUQVANKGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 482.56, ALogP 3.37, HBA 6, HBD 4, PSA 124.44, QED 0.25
Compound (SMILES): CC(C)(F)CCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(=O)N1CCCC1
InChIKey: MYELDZHUOXQPLO-FAHYYQORSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 520.65, ALogP 4.49, HBA 5, HBD 2, PSA 95.42, QED 0.39
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)c(Br)cc2O1
InChIKey: LXOANXZWLVCTKO-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Compound was tested in vitro for its inhibitory activity against human placental aldose reductase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.13, ALogP 2.42, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): NCCCCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: DYVREFSXUJXDOE-KNQAVFIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.51, ALogP 3.68, HBA 3, HBD 2, PSA 66.56, QED 0.69
Compound (SMILES): NCCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: YLJPQUAQAHVZQK-XLIONFOSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 366.45, ALogP 2.9, HBA 3, HBD 2, PSA 66.56, QED 0.84
Compound (SMILES): CC(C)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: MHPNHTUJHCAAHH-UCFCWBNQSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.57, ALogP 3.26, HBA 5, HBD 3, PSA 118.2, QED 0.42
Compound (SMILES): CC(C)(F)CCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(=O)NN
InChIKey: YCSKQJAQTMWDNX-BUQVANKGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.57, ALogP 2.86, HBA 6, HBD 4, PSA 130.23, QED 0.19
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
InChIKey: WVZSEUPGUDIELE-HTAPYJJXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 339.48, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.84