lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: JERZBICCWPTZQV-UHFFFAOYSA-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 = 5.7 nM (pChEMBL 8.239999771118164)
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(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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5
Compound (SMILES): NC1C[C@@H]2CCCC[C@H]2CC1c1ccccc1
InChIKey: WLYIQVUZQRWOSU-FXQLRMTLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter expressed in rat striatal homogenate after 5 mins by scintillation counting analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 229.37, ALogP 3.7, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): N#Cc1coc2ccccc2c1=O
InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Competitive inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells using imipinem as substrate
Measurement: Ki = 186208.71 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 171.15, ALogP 1.66, HBA 3, HBD 0, PSA 54, QED 0.61
Compound (SMILES): CNc1nc(Cc2ccccc2)nc2c1CCNC[C@@H]2C
InChIKey: IHHALLDEDARSAL-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 282.39, ALogP 2.36, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): CNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2
InChIKey: XYHWHDGNYCZFTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 304.34, ALogP 2.35, HBA 4, HBD 2, PSA 49.84, QED 0.91
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), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]Lu AE60157 from rat brain 5-HT6 receptor
Measurement: Ki = 0.83 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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged full-length human recombinant HDAC6 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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): C=CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1
InChIKey: XXTBGKDWFYXGDZ-KJCKJCAZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at EP2 receptor (unknown origin) by functional assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 410.98, ALogP 4.85, HBA 3, HBD 3, PSA 77.76, QED 0.24
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 human EP4 receptor expressed in CHO cells assessed as increase in cAMP level incubated for 30 mins followed by agonist addition measured after 90 mins
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
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 G1269A mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): O=C(CCCCNC(=O)c1csc(-c2cscn2)n1)NO
InChIKey: WZTICOBESMFADK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assay: Enzyme activity of HDAC1,3 is determined using the substrate Ac-Lys-Tyr-Lys(Ac)-AMC while the enzyme activity of HDAC6 is assayed using the substrate Boc-lys(Ac)-AMC. The reaction is carried out in flat-bottom, 96-well, or 384-well microplates. After the substrate was deacetylated by HDACs, the product AMC which was obtained from hydrolysis by trypsin can generate fluorescence signal. Measurement is taken in using an multilabe plate reader a 355 nm excitation filter and a 460 nm emission filter. The initial rate of fluorescence should accurately reflect the rate of product formation and enzyme activity. Sample processing: The sample was dissolved in DMSO and kept at a low temperature. DMSO in the final system is limited under a low concentration which won't affect the enzyme activity.
Measurement: IC50 = 1331 nM (pChEMBL 5.880000114440918)
Descriptors: MW 326.4, ALogP 1.67, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IMZZWIWCQOUALL-RTNMLALUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 711.82, ALogP 0.61, HBA 7, HBD 10, PSA 257.41, QED 0.04
Compound (SMILES): CCC(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: KMPBWZLPWZAVKH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 2 to 45 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.38, ALogP 4.2, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): CC(=O)N1CCc2cc(-c3cnccc3C)ccc21
InChIKey: AUUYAKJPRWOIHV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 2 to 45 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.32, ALogP 2.97, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: BFMAQRHQZHOUNR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC4 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 184.67 nM (pChEMBL 6.730000019073486)
Descriptors: MW 382.51, ALogP 2.87, HBA 7, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)NO
InChIKey: MVJAEZIEZVJAFM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC4 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 157.79 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.47, ALogP 2.55, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): C=Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: ZEWXNYYVUCFHEP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assay: Enzyme activity of HDAC1,3 is determined using the substrate Ac-Lys-Tyr-Lys(Ac)-AMC while the enzyme activity of HDAC6 is assayed using the substrate Boc-lys(Ac)-AMC. The reaction is carried out in flat-bottom, 96-well, or 384-well microplates. After the substrate was deacetylated by HDACs, the product AMC which was obtained from hydrolysis by trypsin can generate fluorescence signal. Measurement is taken in using an multilabe plate reader a 355 nm excitation filter and a 460 nm emission filter. The initial rate of fluorescence should accurately reflect the rate of product formation and enzyme activity. Sample processing: The sample was dissolved in DMSO and kept at a low temperature. DMSO in the final system is limited under a low concentration which won't affect the enzyme activity.
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 352.44, ALogP 2.32, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): O=C(O)c1cccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIKey: RYOWVJPNKQIXMM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 430.49, ALogP 4.2, HBA 6, HBD 2, PSA 95.42, QED 0.5
Compound (SMILES): O=C(O)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIKey: PHCCZZHEZZPUGG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.52, ALogP 4.27, HBA 7, HBD 2, PSA 95.42, QED 0.5
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271Y mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271Y mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271Y mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 19650 nM (pChEMBL 4.710000038146973)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271Y mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271Y mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271Y mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271Y mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271Y mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 826.14, ALogP -0.3, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1ccc(C(F)(F)F)cc1
InChIKey: NKENNYJZMFTMAS-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q59643
Assay: Stimulation of Pseudomonas aeruginosa PAO1 recombinant PBGS using 5-ALA as substrate
Measurement: EC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 473.48, ALogP 4.84, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c1Cl
InChIKey: QNWQLJBICCQPMP-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4ccnn4c3)CC2)c1Cl
InChIKey: OUJRMAKUNWMZPB-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: HXHZPLKJASKRCI-UHFFFAOYSA-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 = 22 nM (pChEMBL 7.659999847412109)
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: 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 = 16 nM (pChEMBL 7.800000190734863)
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: 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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cnn2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc12
InChIKey: CALYWAMIHCNUMA-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 = 340 nM (pChEMBL 6.46999979019165)
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: 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 = 56 nM (pChEMBL 7.25)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): O/N=C/c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: VMDJSIGZJOXSGC-PCLIKHOPSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
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: 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 = 490 nM (pChEMBL 6.309999942779541)
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: 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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5
Compound (SMILES): NC1C[C@@H]2CCCC[C@H]2CC1c1ccccc1
InChIKey: WLYIQVUZQRWOSU-FXQLRMTLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter expressed in rat striatal homogenate after 5 mins by scintillation counting analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.37, ALogP 3.7, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): N#Cc1coc2ccccc2c1=O
InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay
Measurement: Kd = 181970.09 nM (pChEMBL 3.740000009536743)
Descriptors: MW 171.15, ALogP 1.66, HBA 3, HBD 0, PSA 54, QED 0.61
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 = 250 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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of His-tagged human recombinant HDAC7 catalytic domain expressed in Escherichia coli using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Agonist activity at human EP4 receptor expressed in CHO cells incubated for 30 mins
Measurement: EC50 > 33300 nM (pChEMBL 4.478000164031982)
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 S1206Y mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): CCC(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: KMPBWZLPWZAVKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 2 to 45 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.38, ALogP 4.2, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): CC(=O)N1CCc2cc(-c3cnccc3C)ccc21
InChIKey: AUUYAKJPRWOIHV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 2 to 45 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.32, ALogP 2.97, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: BFMAQRHQZHOUNR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC6 expressed in High5 insect cells using Boc-Lys (e-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 122.55 nM (pChEMBL 6.909999847412109)
Descriptors: MW 382.51, ALogP 2.87, HBA 7, HBD 3, PSA 104.21, QED 0.35
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 full length His6-tagged GST-fused recombinant human HDAC6 expressed in High5 insect cells using Boc-Lys (e-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 67.82 nM (pChEMBL 7.170000076293945)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271R mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271R mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271R mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271R mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271R mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271R mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271R mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 3390 nM (pChEMBL 5.46999979019165)
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), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor C271R mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 826.14, ALogP -0.3, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c1Cl
InChIKey: QNWQLJBICCQPMP-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 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4ccnn4c3)CC2)c1Cl
InChIKey: OUJRMAKUNWMZPB-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 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: HXHZPLKJASKRCI-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 = 436.52 nM (pChEMBL 6.360000133514404)
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(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 = 537.03 nM (pChEMBL 6.269999980926514)
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(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 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cnn2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc12
InChIKey: CALYWAMIHCNUMA-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 = 112.2 nM (pChEMBL 6.949999809265137)
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(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 = 5.012 nM (pChEMBL 8.300000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): O/N=C/c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: VMDJSIGZJOXSGC-PCLIKHOPSA-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 = 15.14 nM (pChEMBL 7.820000171661377)
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(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 = 109.65 nM (pChEMBL 6.960000038146973)
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(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 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5
Compound (SMILES): NC1C[C@@H]2CCCC[C@H]2CC1c1ccccc1
InChIKey: WLYIQVUZQRWOSU-FXQLRMTLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter expressed in rat striatal homogenate after 5 mins by scintillation counting analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 229.37, ALogP 3.7, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): N#Cc1coc2ccccc2c1=O
InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells using imipinem as substrate
Measurement: IC50 = 478630.09 nM (pChEMBL 3.319999933242798)
Descriptors: MW 171.15, ALogP 1.66, HBA 3, HBD 0, PSA 54, QED 0.61
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 = 0.83 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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged full-length human recombinant HDAC8 expressed in Escherichia coli using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at human DP1 receptor expressed in CHO cells incubated for 30 mins followed by agonist addition measured after 90 mins
Measurement: IC50 > 32800 nM (pChEMBL 4.484000205993652)
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 L1152R mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: BFMAQRHQZHOUNR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: Enzyme activity of HDAC1,3 is determined using the substrate Ac-Lys-Tyr-Lys(Ac)-AMC while the enzyme activity of HDAC6 is assayed using the substrate Boc-lys(Ac)-AMC. The reaction is carried out in flat-bottom, 96-well, or 384-well microplates. After the substrate was deacetylated by HDACs, the product AMC which was obtained from hydrolysis by trypsin can generate fluorescence signal. Measurement is taken in using an multilabe plate reader a 355 nm excitation filter and a 460 nm emission filter. The initial rate of fluorescence should accurately reflect the rate of product formation and enzyme activity. Sample processing: The sample was dissolved in DMSO and kept at a low temperature. DMSO in the final system is limited under a low concentration which won't affect the enzyme activity.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.51, ALogP 2.87, HBA 7, HBD 3, PSA 104.21, QED 0.35
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: Enzyme Assay: Enzyme activity of HDAC1,3 is determined using the substrate Ac-Lys-Tyr-Lys(Ac)-AMC while the enzyme activity of HDAC6 is assayed using the substrate Boc-lys(Ac)-AMC. The reaction is carried out in flat-bottom, 96-well, or 384-well microplates. After the substrate was deacetylated by HDACs, the product AMC which was obtained from hydrolysis by trypsin can generate fluorescence signal. Measurement is taken in using an multilabe plate reader a 355 nm excitation filter and a 460 nm emission filter. The initial rate of fluorescence should accurately reflect the rate of product formation and enzyme activity. Sample processing: The sample was dissolved in DMSO and kept at a low temperature. DMSO in the final system is limited under a low concentration which won't affect the enzyme activity.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 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 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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 826.14, ALogP -0.3, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c1Cl
InChIKey: QNWQLJBICCQPMP-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4ccnn4c3)CC2)c1Cl
InChIKey: OUJRMAKUNWMZPB-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 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: HXHZPLKJASKRCI-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 = 440 nM (pChEMBL 6.360000133514404)
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(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 = 540 nM (pChEMBL 6.269999980926514)
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(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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cnn2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc12
InChIKey: CALYWAMIHCNUMA-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 = 110 nM (pChEMBL 6.960000038146973)
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(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 nM (pChEMBL 8.300000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): O/N=C/c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: VMDJSIGZJOXSGC-PCLIKHOPSA-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 = 15 nM (pChEMBL 7.820000171661377)
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(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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5