lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc(CC/C=C2\SC(=O)N(CCN)C2=O)cc1
InChIKey: MPZXLTZVPUSTFY-SOFYXZRVSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using sphingosine and [gamma-32P]ATP as substrate
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 348.47, ALogP 3.34, HBA 5, HBD 1, PSA 72.63, QED 0.55
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 711.82, ALogP 0.61, HBA 7, HBD 10, PSA 257.41, QED 0.04
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2c(ccn2C)c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: LTUVCSMNZGLAPS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in presence of 50% human plasma by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 535.41, ALogP 5.71, HBA 6, HBD 2, PSA 106.86, QED 0.3
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(C3CC3)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: IWIQCOQSIIZLAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in presence of 50% human plasma by scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 561.44, ALogP 6.58, HBA 5, HBD 3, PSA 117.72, QED 0.21
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(CC(C)C)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: IMGRPMCGQQLJQW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in presence of 50% human plasma by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 577.49, ALogP 6.9, HBA 5, HBD 3, PSA 117.72, QED 0.19
Compound (SMILES): CCCc1cc2c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c(Oc3ccc(CC(=O)O)cc3OC)ccc2[nH]1
InChIKey: KUEQWQLAGLHEAJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in presence of 50% human plasma by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 563.46, ALogP 6.66, HBA 5, HBD 3, PSA 117.72, QED 0.2
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2c(cc(C)n2C)c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: YGYUHZBBVZHLKU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in presence of 50% human plasma by scintillation counting
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 549.43, ALogP 6.02, HBA 6, HBD 2, PSA 106.86, QED 0.28
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(C#N)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: VTHNJTYEXNUZAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in presence of 50% human plasma by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 546.39, ALogP 5.58, HBA 6, HBD 3, PSA 141.51, QED 0.26
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2c(c1NS(=O)(=O)c1ccc(Cl)cc1Cl)CC(=O)N2
InChIKey: CNXYOSDMOXCMQR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in presence of 50% human plasma by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 537.38, ALogP 4.72, HBA 6, HBD 3, PSA 131.03, QED 0.38
Compound (SMILES): CCC(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: KMPBWZLPWZAVKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 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): Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1
InChIKey: ZIUDADZJCKGWKR-AREMUKBSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B receptor (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 512.68, ALogP 4.62, HBA 7, HBD 0, PSA 66.63, QED 0.4
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: Inhibition of full length His6-tagged GST-fused recombinant human HDAC1 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 145.25 nM (pChEMBL 6.840000152587891)
Descriptors: MW 382.51, ALogP 2.87, HBA 7, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: BPQLDBJBCNRUFX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
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 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 340.43, ALogP 1.98, HBA 7, HBD 3, PSA 104.21, QED 0.41
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 full length His6-tagged GST-fused recombinant human HDAC1 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 95.14 nM (pChEMBL 7.019999980926514)
Descriptors: MW 366.47, ALogP 2.55, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc([N+](=O)[O-])cc1)NO
InChIKey: XJIIOWPKUDHNQA-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 447.5, ALogP 3.25, HBA 9, HBD 3, PSA 147.35, QED 0.2
Compound (SMILES): CC(C)(O)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: PGHPHBXMFGBLAR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
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 = 2203 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.51, ALogP 1.99, HBA 8, HBD 4, PSA 124.44, QED 0.29
Compound (SMILES): C/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: RPZCUCSHYBAEFW-GORDUTHDSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.47, ALogP 2.71, 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: 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 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 352.44, ALogP 2.32, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CC(C)/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: IYNWHVIBRDTPGU-VOTSOKGWSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.52, ALogP 3.34, HBA 7, HBD 3, PSA 104.21, QED 0.34
Compound (SMILES): O=C(O)c1cccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIKey: RYOWVJPNKQIXMM-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bcl-w (unknown origin) by surface plasmon resonance assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bcl-w (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 436.52, ALogP 4.27, HBA 7, HBD 2, PSA 95.42, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccccc3)s1)CC2
InChIKey: GMBBUSJVBYODHI-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bcl-w (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 570.7, ALogP 6.28, HBA 8, HBD 2, PSA 104.65, QED 0.2
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 I102S mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
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 I102S mutant 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 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 I102S mutant 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 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 I102S mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
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 I102S mutant 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 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 I102S mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
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 I102S mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
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 I102S mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 826.14, ALogP -0.3, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): O=C(NCCc1nc2c(C(=O)O)cccc2n1Cc1cccc(C(F)(F)F)c1)c1cccs1
InChIKey: HMUXJMNACRLQLH-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 473.48, ALogP 4.84, HBA 5, HBD 2, PSA 84.22, QED 0.4
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), Vibrio cholerae serotype O1 (strain M66-2)
UniProt: C3LPU7
Assay: Stimulation of Vibrio cholerae recombinant PBGS expressed in Escherichia coli using 5-ALA as substrate
Measurement: EC50 = 53000 nM (pChEMBL 4.28000020980835)
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(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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cccn4nccc34)CC2)c1Cl
InChIKey: WUVBFCGMNNHUHJ-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 = 16 nM (pChEMBL 7.800000190734863)
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(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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cccc4ccnn34)CC2)c1Cl
InChIKey: LNOVYYQKQHZPMN-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cc4ccccn4n3)CC2)c1Cl
InChIKey: ANOQJCMMWZANCH-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 = 33 nM (pChEMBL 7.480000019073486)
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(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 = 2.1 nM (pChEMBL 8.680000305175781)
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: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cnn2cccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c12
InChIKey: FESDOYDRYVULEO-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 = 41 nM (pChEMBL 7.389999866485596)
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(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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cnn2c(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cccc12
InChIKey: ZHLBCCKGUNFWNS-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nn2ccccc12
InChIKey: NCIZVSJVBWAJQR-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 = 29 nM (pChEMBL 7.539999961853027)
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: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
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: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
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: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
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 = 3800 nM (pChEMBL 5.420000076293945)
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 = 186000 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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 1215 nM (pChEMBL 5.920000076293945)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of His-tagged human recombinant HDAC5 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): 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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to prostanoid IP receptor (unknown origin)
Measurement: Ki = 10000 nM (pChEMBL 5)
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 EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells incubated for 30 mins
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): Cc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: ASQDMAQHZGURLM-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.44, ALogP 3.24, HBA 6, HBD 1, PSA 86.27, QED 0.63
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 C1156Y mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): c1ccc(Cn2c(-c3ccc(OC[C@H](C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIKey: LTZKEDSUXKTTTC-KXQOOQHDSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin)
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 603.77, ALogP 8.39, HBA 6, HBD 1, PSA 56.9, QED 0.18
Compound (SMILES): O=C(CCCCNC(=O)c1csc(-c2cscn2)n1)NO
InChIKey: WZTICOBESMFADK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
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 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 326.4, ALogP 1.67, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): Cc1nc(-c2nc(C(=O)NCCCCC(=O)NO)cs2)cs1
InChIKey: YHULCWIEZUPPSB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
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 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.43, ALogP 1.98, 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 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 175.05 nM (pChEMBL 6.760000228881836)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 108.24 nM (pChEMBL 6.96999979019165)
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: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
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 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 352.44, ALogP 2.32, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CC(C)/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: IYNWHVIBRDTPGU-VOTSOKGWSA-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 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 394.52, ALogP 3.34, HBA 7, HBD 3, PSA 104.21, QED 0.34
Compound (SMILES): O=C(O)c1cccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIKey: RYOWVJPNKQIXMM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) by surface plasmon resonance assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
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: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) by surface plasmon resonance assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.52, ALogP 4.27, HBA 7, HBD 2, PSA 95.42, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccccc3)s1)CC2
InChIKey: GMBBUSJVBYODHI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 570.7, ALogP 6.28, HBA 8, HBD 2, PSA 104.65, QED 0.2
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 A219V mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
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 A219V mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
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 A219V mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
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 A219V mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
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 A219V mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
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 A219V mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
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 A219V mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
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 A219V mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
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), Yersinia enterocolitica W22703
UniProt: F4MUJ9
Assay: Stimulation of Yersinia enterocolitica recombinant PBGS expressed in Escherichia coli using 5-ALA as substrate
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
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 = 177.83 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 = 1288.25 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: 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 = 47 nM (pChEMBL 7.329999923706055)
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(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 = 35 nM (pChEMBL 7.460000038146973)
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(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 = 57 nM (pChEMBL 7.239999771118164)
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 = 338.84 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: 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 = 89 nM (pChEMBL 7.050000190734863)
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 = 1.7 nM (pChEMBL 8.770000457763672)
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(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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23