lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: TXMVXDBYJCUQJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 short receptor transiently expressed in HEK293 cells co-expressing Galphai2 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5
Compound (SMILES): Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
InChIKey: YBAWYTYNMZWMMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from 5-HT2C receptor (unknown origin) expressed in hamster AV12 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.38, ALogP 4.92, HBA 2, HBD 2, PSA 37.05, QED 0.4
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: MUTPWJCHZIMJSP-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of FLAG-tagged full-length human recombinant HDAC11 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor incubated for 30 mins followed by agonist addition measured after 90 mins
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK G1202R mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)NO
InChIKey: MVJAEZIEZVJAFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6/GST-tagged human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 81.46 nM (pChEMBL 7.090000152587891)
Descriptors: MW 366.47, ALogP 2.55, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: IRYMLYQXVLFVAF-NUMJAJDCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 820.65, ALogP 1.86, HBA 8, HBD 5, PSA 222.52, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: VRQUIVOUDQMPCM-NFGXINMFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 898.55, ALogP 0.35, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: LVZVUZUDRDMDPR-LVCGBWMPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 839.69, ALogP 1.16, HBA 8, HBD 7, PSA 255.74, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: PHPBSUCWKAPUKN-ASDGIDEWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 917.59, ALogP -0.35, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: YWGVRYQGDWGUEQ-NUMJAJDCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 729.19, ALogP 1.91, HBA 8, HBD 5, PSA 222.52, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: QZGVEZCPDSNBNU-NFGXINMFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 807.09, ALogP 0.4, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: VUNSGMTWWHNMCR-LVCGBWMPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 748.24, ALogP 1.21, HBA 8, HBD 7, PSA 255.74, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: XNNYSCVYNQVQJY-ASDGIDEWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 826.14, ALogP -0.3, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: HXHZPLKJASKRCI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 cells co-expressing Galphao1 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 491.42, ALogP 4.8, HBA 7, HBD 0, PSA 59.31, QED 0.32
Compound (SMILES): OCc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: PIZUPLOSIUAOMH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 cells co-expressing Galphao1 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 449.38, ALogP 4.11, HBA 6, HBD 1, PSA 53.24, QED 0.52
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: VPYCAVXBANQPPA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 cells co-expressing Galphao1 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: BRJGIZVBTXYEBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 short receptor transiently expressed in HEK293 cells assessed as inhibition of beta-arrestin recruitment after 6 hrs by chemiluminescence assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): N#Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: JERZBICCWPTZQV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 cells co-expressing Galphao1 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5
Compound (SMILES): N#Cc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: TXMVXDBYJCUQJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 cells co-expressing Galphao1 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5
Compound (SMILES): Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
InChIKey: YBAWYTYNMZWMMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 398.38, ALogP 4.92, HBA 2, HBD 2, PSA 37.05, QED 0.4
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: MUTPWJCHZIMJSP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor assessed as inhibition constant incubated for 2 hrs by TopCount NXT counter based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK 1151Tins mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)NO
InChIKey: MVJAEZIEZVJAFM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6/GST-tagged human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 73.91 nM (pChEMBL 7.130000114440918)
Descriptors: MW 366.47, ALogP 2.55, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: IRYMLYQXVLFVAF-NUMJAJDCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 820.65, ALogP 1.86, HBA 8, HBD 5, PSA 222.52, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: VRQUIVOUDQMPCM-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 898.55, ALogP 0.35, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: LVZVUZUDRDMDPR-LVCGBWMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 839.69, ALogP 1.16, HBA 8, HBD 7, PSA 255.74, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: PHPBSUCWKAPUKN-ASDGIDEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 917.59, ALogP -0.35, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: YWGVRYQGDWGUEQ-NUMJAJDCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 729.19, ALogP 1.91, HBA 8, HBD 5, PSA 222.52, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: QZGVEZCPDSNBNU-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 807.09, ALogP 0.4, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: VUNSGMTWWHNMCR-LVCGBWMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 748.24, ALogP 1.21, HBA 8, HBD 7, PSA 255.74, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: XNNYSCVYNQVQJY-ASDGIDEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 826.14, ALogP -0.3, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: HXHZPLKJASKRCI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 cells co-expressing Galphao1 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 491.42, ALogP 4.8, HBA 7, HBD 0, PSA 59.31, QED 0.32
Compound (SMILES): OCc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: PIZUPLOSIUAOMH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 cells co-expressing Galphao1 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 449.38, ALogP 4.11, HBA 6, HBD 1, PSA 53.24, QED 0.52
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: VPYCAVXBANQPPA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 cells co-expressing Galphao1 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: BRJGIZVBTXYEBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 short receptor transiently expressed in HEK293 cells assessed as inhibition of beta-arrestin recruitment after 6 hrs by chemiluminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): N#Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: JERZBICCWPTZQV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 cells co-expressing Galphao1 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5
Compound (SMILES): N#Cc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: TXMVXDBYJCUQJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 cells co-expressing Galphao1 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5
Compound (SMILES): Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
InChIKey: YBAWYTYNMZWMMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membrane measured after 60 mins
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 398.38, ALogP 4.92, HBA 2, HBD 2, PSA 37.05, QED 0.4
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: MUTPWJCHZIMJSP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by voltage clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]-Iloprost from human FP receptor assessed as inhibition constant incubated for 2 hrs by TopCount NXT counter based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) by off-chip mobility shift assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)NO
InChIKey: MVJAEZIEZVJAFM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6/GST-tagged human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys(epsion-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 61.49 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.47, ALogP 2.55, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: IRYMLYQXVLFVAF-NUMJAJDCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 820.65, ALogP 1.86, HBA 8, HBD 5, PSA 222.52, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: VRQUIVOUDQMPCM-NFGXINMFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 898.55, ALogP 0.35, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: LVZVUZUDRDMDPR-LVCGBWMPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 839.69, ALogP 1.16, HBA 8, HBD 7, PSA 255.74, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: PHPBSUCWKAPUKN-ASDGIDEWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 917.59, ALogP -0.35, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: YWGVRYQGDWGUEQ-NUMJAJDCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 729.19, ALogP 1.91, HBA 8, HBD 5, PSA 222.52, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: QZGVEZCPDSNBNU-NFGXINMFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 807.09, ALogP 0.4, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: VUNSGMTWWHNMCR-LVCGBWMPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 748.24, ALogP 1.21, HBA 8, HBD 7, PSA 255.74, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: XNNYSCVYNQVQJY-ASDGIDEWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 826.14, ALogP -0.3, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: VPYCAVXBANQPPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 short receptor transiently expressed in HEK293 cells assessed as inhibition of beta-arrestin recruitment after 6 hrs by chemiluminescence assay
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
InChIKey: YBAWYTYNMZWMMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in COS-7 cells assessed as inhibition of 5HT-induced cAMP accumulation preincubated for 7 mins followed by 5-HT addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.38, ALogP 4.92, HBA 2, HBD 2, PSA 37.05, QED 0.4
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: MUTPWJCHZIMJSP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-Iloprost from human TP receptor assessed as inhibition constant incubated for 2 hrs by TopCount NXT counter based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of FER (unknown origin) by TR-FRET-based Z'-LYTE assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: VPYCAVXBANQPPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 short receptor transiently expressed in HEK293 cells assessed as inhibition of beta-arrestin recruitment after 6 hrs by chemiluminescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
InChIKey: YBAWYTYNMZWMMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5HT6R expressed in CHO cells assessed as inhibition of 5HT-stimulated cAMP accumulation incubated for 4 hrs by luminescence counter analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.38, ALogP 4.92, HBA 2, HBD 2, PSA 37.05, QED 0.4
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: MUTPWJCHZIMJSP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 12.33 nM (pChEMBL 7.909999847412109)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: Inhibition of FES (unknown origin) by TR-FRET-based Z'-LYTE assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 short receptor transiently expressed in HEK293 cells co-expressing Galphai2 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: MUTPWJCHZIMJSP-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PTK2B (unknown origin) by TR-FRET-based Z'-LYTE assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 short receptor transiently expressed in HEK293 cells co-expressing Galphai2 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: MUTPWJCHZIMJSP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: LTB4 (h) (BLT1) CEREP ligand profiling
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of TNK2 (unknown origin) by TR-FRET-based Z'-LYTE assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 short receptor transiently expressed in HEK293 cells co-expressing Galphai2 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: MUTPWJCHZIMJSP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: LTB4 (h) (BLT1) CEREP ligand profiling
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of PTK2 (unknown origin) by TR-FRET-based Z'-LYTE assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 short receptor transiently expressed in HEK293 cells co-expressing Galphai2 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: MUTPWJCHZIMJSP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: ML2 (MT3) CEREP ligand profiling
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NRTK1 (unknown origin) by TR-FRET-based Z'-LYTE assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 cells co-expressing Galphao1 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: ML2 (MT3) CEREP ligand profiling
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of NRTK3 (unknown origin) by TR-FRET-based Z'-LYTE assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 cells co-expressing Galphao1 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of binding to PTGER2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Inhibition of FRK (unknown origin) by TR-FRET-based Z'-LYTE assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 cells co-expressing Galphao1 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding assay (PTGFR)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Inhibition of LTK (unknown origin) by TR-FRET-based Z'-LYTE assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 cells co-expressing Galphao1 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding assay (PTGIR)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.07 nM (pChEMBL 10.154999732971191)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 short receptor transiently expressed in HEK293 cells assessed as inhibition of beta-arrestin recruitment after 6 hrs by chemiluminescence assay
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding assay (TBXA2R)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 short receptor transiently expressed in HEK293 cells assessed as inhibition of beta-arrestin recruitment after 6 hrs by chemiluminescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding assay (LTB4R )
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4/ALK L1196M mutant (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity On-target Cellular interaction (Functional reporter assay (prostaglandin E2 (PGE2)-induced increase in cAMP in CHO cells expressing EP2 receptors)) EUB0000351a PTGER2
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: CD74-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of CD74-ROS1 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell viability
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity Biochemical interaction (Enzymatic inhibition assay) EUB0000351a PTGER2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: SLC34A2-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of SLC34A2-ROS1 (unknown origin) expressed in human HCC78 cells assessed as reduction in cell viability
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61