lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCc2ccc3c(c2)OCO3)CC1
InChIKey: ZMXSCCKIRGCWFL-MXVIHJGJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human GHS-R expressed in CHO-K cells was determined (Kd of ghrelin is 0.4 nM)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 558.51, ALogP 6.55, HBA 6, HBD 1, PSA 76.83, QED 0.32
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)CCc1ccccc1
InChIKey: HEWIVYFAXYIWTQ-YZLRFICZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 416.54, ALogP 5.75, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIKey: GNZOJCOHOKFVIM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.02, ALogP 5.86, HBA 5, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N(C)C(=O)N(C)c2ccc(Oc3ccccc3)cc2)cc1OC
InChIKey: XKQSIIXFVBAVEH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.63, ALogP 5.25, HBA 5, HBD 1, PSA 74.35, QED 0.39
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: RPMQJDIFUVQKPJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 493.6, ALogP 4.38, HBA 6, HBD 2, PSA 100.99, QED 0.53
Compound (SMILES): Cn1cncc1C(OCc1cc(=O)c(C#N)cn1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: HTFGYEUMDFBWTG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyltransferase (FTase)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.91, ALogP 4.27, HBA 7, HBD 0, PSA 96.63, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: SRVLVBDYUWMIOB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 460.58, ALogP 6.36, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2CCCO2)cc1
InChIKey: OJRDJVLOWJDYBJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human GHS-R expressed in CHO-K cells was determined (Kd of ghrelin is 0.4 nM)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 502.44, ALogP 6.86, HBA 5, HBD 1, PSA 67.6, QED 0.35
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cccnc1
InChIKey: ODBUGWRTYJJAGU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 430.51, ALogP 0.28, HBA 7, HBD 4, PSA 136.02, QED 0.41
Compound (SMILES): N/C(=N\Cc1ccncc1)Nc1cccc(C(=O)N2CCC(C(=O)NC(CC(=O)O)c3ccc4c(c3)OCO4)CC2)c1
InChIKey: PYQJLWQPRHUJDF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 572.62, ALogP 2.92, HBA 7, HBD 4, PSA 168.47, QED 0.22
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCOC)cc1
InChIKey: JPKSHJYZFZSUPL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human GHS-R expressed in CHO-K cells was determined (Kd of ghrelin is 0.4 nM)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.38, ALogP 5.94, HBA 5, HBD 1, PSA 67.6, QED 0.43
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2OCCCO2)CC1
InChIKey: RSFWAAPPGVXXRL-IYARVYRRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human GHS-R expressed in CHO-K cells was determined (Kd of ghrelin is 0.4 nM)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 524.49, ALogP 5.73, HBA 6, HBD 1, PSA 76.83, QED 0.45
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(-c3ccccc3)cc2)ccc1C(=O)NCCCN(C)C
InChIKey: TZLKGLUKZHVRBN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 446.55, ALogP 4.69, HBA 4, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cccnc1
InChIKey: VSGFRHHVICROBS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 436.56, ALogP 3.65, HBA 5, HBD 2, PSA 95.42, QED 0.66
Compound (SMILES): CS(=O)(=O)N(Cc1cncn1Cc1ccc(C#N)cc1)Cc1cc(=O)c(C#N)cn1-c1cccc(Cl)c1
InChIKey: XPWVUVCKOSZYPQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyltransferase (FTase)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.01, ALogP 3.44, HBA 8, HBD 0, PSA 124.78, QED 0.34
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1
InChIKey: XPCUCEYCQAAQCL-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.55, ALogP 3.6, HBA 6, HBD 2, PSA 100.99, QED 0.64
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1OC
InChIKey: AYHCLRXGOTYZIO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.38, ALogP 4.17, HBA 4, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2cc(OC)cc(OC)c2)cc1OC
InChIKey: GQBVZTFUPPLUON-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 444.53, ALogP 3.43, HBA 6, HBD 3, PSA 101.16, QED 0.49
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2C#CC(O)c2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: KZSBNUBNJHIROE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 458.52, ALogP 4.83, HBA 6, HBD 1, PSA 94.86, QED 0.42
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3F)cc2)[C@H]1C(=O)NO
InChIKey: DIHHYKCLOAQWIB-AZUAARDMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of trypsin-activated recombinant human collagenase 1 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured after 20 mins by fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.48, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: IGCOPNHCHHWZNH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): COc1cc(C(O)C2CCCC3=CC(=O)CCC32C)cc(OC)c1OC
InChIKey: WMYJJHVDABWXST-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for recombinant human glucocorticoid receptor
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 360.45, ALogP 3.84, HBA 5, HBD 1, PSA 64.99, QED 0.86
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: ZOODWIGPGWGKAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 446.55, ALogP 5.19, HBA 4, HBD 3, PSA 82.7, QED 0.4
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIKey: PDQMROYIXJRXGV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 488.59, ALogP 5.35, HBA 5, HBD 3, PSA 91.93, QED 0.38
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC
InChIKey: VDXVZNVQLLIYRU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 453.37, ALogP 4.72, HBA 4, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): COc1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)ccc1C(=O)NCCCN(C)C
InChIKey: WIEFQWDXBWURTN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 447.54, ALogP 4.42, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2CCCCO2)cc1
InChIKey: IKTDZNQHNMEBQM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human GHS-R expressed in CHO-K cells was determined (Kd of ghrelin is 0.4 nM)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 516.47, ALogP 7.25, HBA 5, HBD 1, PSA 67.6, QED 0.32
Compound (SMILES): CCN(CC)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIKey: UWJJTDPWLJCJMS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.6, ALogP 5.55, HBA 5, HBD 2, PSA 83.14, QED 0.37
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Nc3ccccc3)cc2)ccc1C(=O)NCCCN1CCCCC1
InChIKey: LTKGBSIEGYYQKT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 501.63, ALogP 5.69, HBA 5, HBD 4, PSA 94.73, QED 0.27
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)N(C)c2ccc(Oc3ccccc3)cc2)cc1OC
InChIKey: JGFYMGYAGKJKPX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 490.6, ALogP 5.23, HBA 5, HBD 2, PSA 83.14, QED 0.38
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN2CCCCC2=O)CC1
InChIKey: UOEDZLXKPMCJSH-WGSAOQKQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human GHS-R expressed in CHO-K cells was determined (Kd of ghrelin is 0.4 nM)
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 535.52, ALogP 5.59, HBA 5, HBD 1, PSA 78.68, QED 0.45
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1
InChIKey: HOXCYDQJLHZQJW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 479.58, ALogP 3.99, HBA 6, HBD 2, PSA 100.99, QED 0.59
Compound (SMILES): Cn1cncc1C(NC(=O)c1cn(C)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: MYQZBFYAZBUAIF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyltransferase (FTase)
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 457.92, ALogP 3.83, HBA 6, HBD 1, PSA 92.71, QED 0.49
Compound (SMILES): CCCCC(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GYRHSGNAVIFNKG-FQXDTITESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 368.5, ALogP 5.31, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(C(=O)O)c(OCCF)c1)c1ccccc1N1CCCCC1
InChIKey: SOUVIYRQMIWZAJ-QHCPKHFHSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09428
Assay: Displacement of [3H]glibenclamide from COS-1 cells expressing Sulfonylurea receptor 1 (SUR-1)
Measurement: Kd = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 470.59, ALogP 5.17, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: KUCIXFHIZYSMOM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2OCCO2)cc1
InChIKey: GTVREPKLJZRLEU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human GHS-R expressed in CHO-K cells was determined (Kd of ghrelin is 0.4 nM)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.41, ALogP 6.05, HBA 6, HBD 1, PSA 76.83, QED 0.38
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc(-c2noc(-c3ccc(Oc4ccccc4)cc3)n2)cc1
InChIKey: JOVZTLZGIDTJFC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 468.56, ALogP 5.41, HBA 6, HBD 1, PSA 80.49, QED 0.37
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1OC
InChIKey: ASTOXRUEFMJRBI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.48, ALogP 3.41, HBA 4, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cccc(F)c1
InChIKey: PSWDFAPCKFYFPG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.56, ALogP 4.4, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): N#Cc1ccc(Cn2cncc2CNCc2cc(=O)c(C#N)cn2-c2cccc(Cl)c2)cc1
InChIKey: PRJQZNMTCLOSFT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyltransferase (FTase)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.92, ALogP 3.77, HBA 7, HBD 1, PSA 99.43, QED 0.46
Compound (SMILES): COc1cccc(C(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1
InChIKey: RWKQYBICTNWKIC-XWYQMZBESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 418.51, ALogP 5.5, HBA 4, HBD 1, PSA 47.28, QED 0.61
Compound (SMILES): CC12CCC(=O)C=C1CCCC2C(O)c1ccccc1
InChIKey: NUZXUYJMSDKMTH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for recombinant human glucocorticoid receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 270.37, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1OC
InChIKey: BWGDPAPRNKGPOP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.47, ALogP 3.55, HBA 4, HBD 3, PSA 82.7, QED 0.6
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N2CCN(c3ccc(Oc4ccccc4)cc3)C2=O)cc1OC
InChIKey: OASZBAOUTXPGJU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.62, ALogP 5.01, HBA 5, HBD 1, PSA 74.35, QED 0.4
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)cc1
InChIKey: RRLPKUJYAGTYEF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 448.48, ALogP 4.79, HBA 7, HBD 0, PSA 93.09, QED 0.4
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(O)cc1
InChIKey: GEEIYAPDFSGWDJ-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 404.49, ALogP 5.2, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIKey: BDHRZQVWBCYFMN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 476.58, ALogP 5.2, HBA 5, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN2CCCCC2=O)cc1
InChIKey: RVQAINUYUARQMA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human GHS-R expressed in CHO-K cells was determined (Kd of ghrelin is 0.4 nM)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 529.47, ALogP 6.3, HBA 5, HBD 1, PSA 78.68, QED 0.35
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2CCCO2)CC1
InChIKey: FAGUYMQZICFBCN-GAZRBOARSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human GHS-R expressed in CHO-K cells was determined (Kd of ghrelin is 0.4 nM)
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 508.49, ALogP 6.14, HBA 5, HBD 1, PSA 67.6, QED 0.44
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: OUOJYIATFPJDBV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 479.58, ALogP 3.99, HBA 6, HBD 2, PSA 100.99, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1OC
InChIKey: ISLXQOTWHJZSMU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 436.92, ALogP 4.2, HBA 4, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC
InChIKey: JNVVQHWROQGUET-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 453.37, ALogP 4.72, HBA 4, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)c2cccc(NC3=CCCCN3)c2)CC1)c1ccc2c(c1)OCO2
InChIKey: KJPHGQJPYFOXPD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 520.59, ALogP 3.24, HBA 7, HBD 4, PSA 129.23, QED 0.42
Compound (SMILES): Cc1ncc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1
InChIKey: LIFIBSDQAZPDID-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 451.57, ALogP 3.36, HBA 6, HBD 2, PSA 108.31, QED 0.63
Compound (SMILES): CCc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)nn2n1
InChIKey: CKHSBMPDVLORNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 395.46, ALogP 4.17, HBA 5, HBD 0, PSA 64.33, QED 0.52
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(Cl)cc2)c1
InChIKey: UDIURFLMOKWDOM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.96, ALogP 6.24, HBA 5, HBD 0, PSA 60.07, QED 0.3
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(Cl)cc2)c(-c2ccc3c(c2)OCO3)c1
InChIKey: ZUTXLOALFTUKNW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 457.92, ALogP 5.57, HBA 6, HBD 0, PSA 69.3, QED 0.36
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: KYYRZMBSANSAJQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccc(Cl)cc3)c3cccc(O)c3)CC2)cc1
InChIKey: NOOLGAZVGRTVEZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 529.1, ALogP 4.28, HBA 6, HBD 2, PSA 81.08, QED 0.45
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NCC1CCCN1Cc1ccc(Cl)cc1
InChIKey: XAFZUHZKNKPLQG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 453.89, ALogP 3.87, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc(Cl)c3)cc2)[C@H]1C(=O)NO
InChIKey: LOQCMKWGWBMVPA-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.93, ALogP 2.33, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CCN(CC)CCCNc1cc(Nc2cc(NC(=O)c3ccnc(N4CCOCC4)c3)ccc2C)ncn1
InChIKey: VKSDOOMLUNEYPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 518.67, ALogP 4.16, HBA 9, HBD 3, PSA 107.54, QED 0.3
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2cnc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: KPRLSDQQGNENQJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 439.91, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.4
Compound (SMILES): N#Cc1ccc(OCc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)nc1
InChIKey: UTHUXMFOXAKPJE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 441.49, ALogP 5.47, HBA 6, HBD 0, PSA 87.52, QED 0.35
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C1CCCCC1)OCO3
InChIKey: MBZQXVRZBVAKJD-MHZLTWQESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.51, ALogP 3.86, HBA 8, HBD 1, PSA 99.88, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(OC(C)C)cc1
InChIKey: LKYAZIWQMLWADO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 431.54, ALogP 5.35, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)NC1CCCN(Cc2ccc(Cl)cc2)C1
InChIKey: IZABDGKTROMFFY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 399.92, ALogP 3.24, HBA 3, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccc(C(F)(F)F)cc1)OCO3
InChIKey: WLSIGMVEGURPOY-MHZLTWQESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 536.46, ALogP 4.49, HBA 8, HBD 1, PSA 99.88, QED 0.33
Compound (SMILES): Cc1nc(COc2ccc(C(=O)Nc3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)ccc3C)cc2)cs1
InChIKey: JIBSUUGGPMGDSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 560.65, ALogP 5.82, HBA 7, HBD 2, PSA 92.79, QED 0.28
Compound (SMILES): CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JWSYDZNIYSFRNJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 394.46, ALogP 3.11, HBA 6, HBD 1, PSA 99.58, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VHFIEAAZWKLLSS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 429.56, ALogP 5.32, HBA 4, HBD 0, PSA 49.62, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: SVRHUWKSZKNYFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.61, ALogP 5.31, HBA 6, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4ccccc4)c(F)cc3F)c2cc1OC
InChIKey: RDRNBLXUDTUCRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.42, ALogP 4.92, HBA 6, HBD 2, PSA 85.37, QED 0.45
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)c2cc1OC
InChIKey: BLVTUXCPBJQIGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.57, ALogP 4.79, HBA 8, HBD 2, PSA 97.84, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN(C(C)C)C(C)C
InChIKey: PUUUAFLSKCWIHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 613.76, ALogP 5.67, HBA 10, HBD 2, PSA 113.97, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN1CCOCC1
InChIKey: PCKQYQGEALHHPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 599.69, ALogP 3.89, HBA 11, HBD 2, PSA 123.2, QED 0.28
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN1CCCC1
InChIKey: LGTPGGBSDIEHKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 583.69, ALogP 4.65, HBA 10, HBD 2, PSA 113.97, QED 0.27
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3ccccc3c2)cc1
InChIKey: MYXJOIPCBNSUJF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccccc3)c3cccc(O)c3)CC2)cc1
InChIKey: YJDWKZUPERRHIJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.65, ALogP 2.87, HBA 6, HBD 3, PSA 107.1, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1cc(N2CCCN(C)CC2)ncn1
InChIKey: PMESOEAIFXXPLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 502.62, ALogP 3.15, HBA 9, HBD 2, PSA 98.75, QED 0.53
Compound (SMILES): CCCN1CCC(Oc2nccc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)n2)CC1
InChIKey: BBOLHCAQUHPGPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 530.67, ALogP 4.87, HBA 8, HBD 2, PSA 91.85, QED 0.4
Compound (SMILES): N#Cc1ccc(Cn2cncc2COc2ccc(Cl)cc2-c2cccc(Cl)c2)cc1
InChIKey: LJYLMJCEAKXMGD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.33, ALogP 6.36, HBA 4, HBD 0, PSA 50.84, QED 0.36
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccc(C)cc1)OCO3
InChIKey: CEEKGQBYWYLYNM-NDEPHWFRSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 482.49, ALogP 3.78, HBA 8, HBD 1, PSA 99.88, QED 0.38
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCCN(Cc2ccc(Cl)cc2)C1
InChIKey: WUTHMLMEUBCLDN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 453.89, ALogP 3.87, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(C(F)(F)F)cc1
InChIKey: IXHMDDYKLDICMG-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.48, ALogP 6.51, HBA 3, HBD 1, PSA 38.05, QED 0.46
Compound (SMILES): c1ccc(C(CCN2CCCN(Cc3ccncc3)CC2)c2ccccc2)cc1
InChIKey: RJHNWFQWFIJREE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 385.56, ALogP 4.81, HBA 3, HBD 0, PSA 19.37, QED 0.58
Compound (SMILES): CCOCCOc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc1
InChIKey: AJUCNMDMANVZHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 461.56, ALogP 4.98, HBA 5, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3cccc(O)c3)c3cccc(O)c3)CC2)cc1
InChIKey: XHXBJDOQTBRKON-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell; not determined
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 510.66, ALogP 3.34, HBA 7, HBD 3, PSA 101.31, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccc(F)cc3)c3cccc(O)c3)CC2)cc1
InChIKey: CXICXQLYBBFUNX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 512.65, ALogP 3.77, HBA 6, HBD 2, PSA 81.08, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1cc(Cl)ncn1
InChIKey: UURBRQUGNHSRTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.89, ALogP 3.67, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccncn1
InChIKey: HYHGDSQCGOEYPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 390.45, ALogP 3.01, HBA 7, HBD 2, PSA 92.27, QED 0.69
Compound (SMILES): Cc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)nn2n1
InChIKey: TYORKQCCPSQNJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 381.43, ALogP 3.91, HBA 5, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(Cl)cc2)c1
InChIKey: XXXVGJXTPLVWOD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 443.93, ALogP 5.85, HBA 5, HBD 0, PSA 60.07, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN2CCCC2=O)cc1
InChIKey: JNHSSLPSKXEBIK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human GHS-R expressed in CHO-K cells was determined (Kd of ghrelin is 0.4 nM)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.44, ALogP 5.91, HBA 5, HBD 1, PSA 78.68, QED 0.38
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
InChIKey: BSTGKAROMCRBDW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 515.61, ALogP 3.49, HBA 6, HBD 3, PSA 124.52, QED 0.42
Compound (SMILES): O=C(CCCC(=O)c1ccccc1)NC1CCCN(Cc2ccc(Cl)cc2)C1
InChIKey: GRIUBGJVTMJYGH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 398.93, ALogP 4.47, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): N#Cc1ccc(OCc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: HMNKAAULLTXGJW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 440.51, ALogP 6.07, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): COc1ncc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)c(OC)n1
InChIKey: HRJYJLGVTFNBBO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 497.6, ALogP 3.07, HBA 8, HBD 2, PSA 126.77, QED 0.51
Compound (SMILES): COc1ccccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: NFUSRQFYPZGOLU-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 450.51, ALogP 1.68, HBA 7, HBD 3, PSA 125.4, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn3ncccc23)cc1
InChIKey: LRTMJWODQTZHNN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 368.39, ALogP 2.85, HBA 5, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc(Br)ccc1OCc1ccccc1
InChIKey: XIVAQTCLHLLXCL-DHDCSXOGSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human recombinant PRL-3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.33, ALogP 4.52, HBA 4, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccc(F)cc1)OCO3
InChIKey: LNPZAJRJULPRLH-MHZLTWQESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 486.46, ALogP 3.61, HBA 8, HBD 1, PSA 99.88, QED 0.38
Compound (SMILES): O=C(NC1COP(=O)(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)OC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: CIACJUJNEOAQDC-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory concentration against human Microsomal triglyceride transfer protein
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 730.64, ALogP 8.53, HBA 5, HBD 2, PSA 93.73, QED 0.1
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(Cl)cc2-c2cccc(Cl)c2)cc1
InChIKey: GRFCAFHOPPJPCO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 448.35, ALogP 6.49, HBA 4, HBD 0, PSA 50.84, QED 0.32
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc3c2OCO3)cc1
InChIKey: KUKOQVKXENRBFD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 448.48, ALogP 4.79, HBA 7, HBD 0, PSA 93.09, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)c4ccccc4)c3)c2cc1OC
InChIKey: BLQGAUTUIVRLHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.44, ALogP 4.64, HBA 6, HBD 2, PSA 85.37, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1cc(NCCCN2CCCC2)ncn1
InChIKey: TWJSIIMDBNBMSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 516.65, ALogP 3.91, HBA 9, HBD 3, PSA 107.54, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(C(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: LAKDRQOGCMXZBD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 549.68, ALogP 5.67, HBA 5, HBD 3, PSA 85.94, QED 0.24
Compound (SMILES): N#Cc1ccc(Cn2cncc2CNCc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: SSDLNWPTNYTTQB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 453.55, ALogP 5.78, HBA 5, HBD 1, PSA 77.43, QED 0.34
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccccc1)OCO3
InChIKey: UGOXQGWQARZNSA-MHZLTWQESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.47, ALogP 3.48, HBA 8, HBD 1, PSA 99.88, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3cccc(O)c3)c3cc(F)cc(F)c3)CC2)cc1
InChIKey: GPNBCIPNVXJZRI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 530.64, ALogP 3.91, HBA 6, HBD 2, PSA 81.08, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: CWZJJBPBNGCRNL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.92, ALogP 4.12, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc(-c2ccccc2)ccc1OCc1ccccc1
InChIKey: QSCCALTWKIPBQQ-STZFKDTASA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human recombinant PRL-3
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.53, ALogP 5.42, HBA 4, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2Br)cc1OC
InChIKey: RHZBJESXJUHVTP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 547.37, ALogP 5.07, HBA 5, HBD 3, PSA 91.93, QED 0.39