lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4cnc(C)cn4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: MBMKNEGOAUNGDW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 550.73, ALogP 3.6, HBA 9, HBD 1, PSA 92.1, QED 0.19
Compound (SMILES): CC(CC(C)(C)C)Oc1cccc2ccc(N(C)C)nc12
InChIKey: OSUREASDVPREQB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 4.5, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): N#Cc1cccc(C(=O)NCCCOc2cccc3ccc(N)nc23)c1
InChIKey: OOUVVUBNFWFWNF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.39, ALogP 2.89, HBA 5, HBD 2, PSA 101.03, QED 0.67
Compound (SMILES): C=C[C@@H]1OC(c2ccc(C)cc2)=N[C@H]1S
InChIKey: SHTFVFWWLRULMZ-JQWIXIFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 219.31, ALogP 2.58, HBA 3, HBD 1, PSA 21.59, QED 0.6
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccnc(Cl)c4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: OETRUEFWEQVHBT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 556.14, ALogP 4.16, HBA 8, HBD 1, PSA 79.21, QED 0.19
Compound (SMILES): Nc1ccc2cccc(O[C@@H]3CCN(c4ccc5c(c4)OC(F)(F)O5)C3)c2n1
InChIKey: DITRAWGPPHDAHU-CQSZACIVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.37, ALogP 3.8, HBA 6, HBD 1, PSA 69.84, QED 0.74
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: ACQZSCVVDGKAGB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 575.66, ALogP 4.66, HBA 8, HBD 1, PSA 79.21, QED 0.25
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccnc(Cl)c2)cc2nc(-c3ccco3)nn12
InChIKey: MOLYVNPFVBFSRV-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 424.9, ALogP 3.09, HBA 9, HBD 2, PSA 110.4, QED 0.45
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4cccnc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: KTICIQUAKHPVLB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 535.72, ALogP 3.9, HBA 8, HBD 1, PSA 79.21, QED 0.19
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(-c5ccccc5)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: JJJVWWYLMZCIIA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 611.82, ALogP 5.56, HBA 8, HBD 1, PSA 79.21, QED 0.11
Compound (SMILES): Nc1ccc2cccc(OC3CCCCCC3)c2n1
InChIKey: MGAFXFCQBHUFIL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 256.35, ALogP 3.92, HBA 3, HBD 1, PSA 48.14, QED 0.83
Compound (SMILES): CNc1ccc2cccc(OC(C)CC(C)(C)C)c2n1
InChIKey: PXTDASDBFFAWDT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 272.39, ALogP 4.48, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): CC(CC(C)(C)C)Oc1cccc2ccc(NCC3CC3)nc12
InChIKey: YRKACAYVNKUPBD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.46, ALogP 5.26, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: NJQVZARFMYPNOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 441.45, ALogP 1.87, HBA 10, HBD 2, PSA 113.64, QED 0.46
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc5c(c4)OCO5)CC3)ncnc2cc1OCCN1CCCC1
InChIKey: YRPZHVXTMXWGGW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.69, ALogP 3.45, HBA 9, HBD 1, PSA 84.78, QED 0.26
Compound (SMILES): Nc1ccc2cccc(OCCCNC(=O)c3ccc4c(c3)OCO4)c2n1
InChIKey: XDFQVWQIAHZMME-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.39, ALogP 2.74, HBA 6, HBD 2, PSA 95.7, QED 0.65
Compound (SMILES): COc1cccc(C(=O)NCCCOc2cccc3ccc(N)nc23)c1
InChIKey: OJZKGRACKVPNSG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.41, ALogP 3.02, HBA 5, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ZJOFKTIAAQSRPC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 405.47, ALogP 1.6, HBA 10, HBD 2, PSA 113.64, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UHBVZDUIWRPWFM-YDPTYEFTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 773.3, ALogP 0.28, HBA 7, HBD 10, PSA 266.28, QED 0.02
Compound (SMILES): CNC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ACTPUDHTSAXOLZ-ORYMTKCHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 745.29, ALogP 1.14, HBA 6, HBD 9, PSA 251.71, QED 0.04
Compound (SMILES): CN(C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FUWKSSQMNWEROC-YDPTYEFTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 759.31, ALogP 1.48, HBA 6, HBD 8, PSA 242.92, QED 0.04
Compound (SMILES): C=CCNC(=O)N[C@@H](Cc1ccc(Cl)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: VRCDKEVSYZWTDF-YRCZKMHPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 771.32, ALogP 1.91, HBA 6, HBD 10, PSA 249.21, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HWAZMIAWRKMLMG-ZYADHFCISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 792.34, ALogP 2.85, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccs1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SVKCUBCWYZMHSZ-YRCZKMHPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 798.37, ALogP 2.91, HBA 7, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccsc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IXRGJOJDSANGGJ-CUPIEXAXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 798.37, ALogP 2.91, HBA 7, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): Nc1ccc2cccc(OC3CCN(c4ccc5c(c4)OC(F)(F)O5)C3)c2n1
InChIKey: DITRAWGPPHDAHU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 385.37, ALogP 3.8, HBA 6, HBD 1, PSA 69.84, QED 0.74
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cccc(-c2ccsc2)c1
InChIKey: KKPAMHAGPCJOBO-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.5, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cccc(-c2cccs2)c1
InChIKey: XNRNDZGXNRPGOC-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D4.2 stably transfected in human embryonic kidney 298 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 362.5, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): C=C[C@@H]1OC(c2ccc(Cl)cc2)=N[C@H]1S
InChIKey: IKZDCRKJMJCCPS-ONGXEEELSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 239.73, ALogP 2.93, HBA 3, HBD 1, PSA 21.59, QED 0.62
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(Cl)nc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: HFITWARNAYIQQC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 542.11, ALogP 4.29, HBA 8, HBD 1, PSA 79.21, QED 0.21
Compound (SMILES): Cc1cc(CN2CCC[C@@H]2CNc2cc3nc(-c4ccco4)nn3c(N)n2)no1
InChIKey: GHSHDMFZFOJLKD-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat brain tissue was determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.44, ALogP 2.34, HBA 10, HBD 2, PSA 123.54, QED 0.51
Compound (SMILES): Nc1nc(NCCCN2CCN(c3c(F)cc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: NGZWHIGVBOBUQS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 473.46, ALogP 2.4, HBA 10, HBD 2, PSA 113.64, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NS(=O)(=O)C(F)(F)F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ROQOLFFCHJZFOW-KRCBVYEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 4527 nM (pChEMBL 5.340000152587891)
Descriptors: MW 820.29, ALogP 1.86, HBA 7, HBD 9, PSA 254.25, QED 0.04
Compound (SMILES): COP(=O)(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC
InChIKey: FRLWNJNLNAJEOE-YDPTYEFTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 2635 nM (pChEMBL 5.579999923706055)
Descriptors: MW 796.27, ALogP 2.2, HBA 8, HBD 8, PSA 258.14, QED 0.03
Compound (SMILES): COP(=S)(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC
InChIKey: UMFZZXJGUKSSJC-YDPTYEFTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 1604 nM (pChEMBL 5.789999961853027)
Descriptors: MW 812.33, ALogP 2.32, HBA 8, HBD 8, PSA 241.07, QED 0.03
Compound (SMILES): Nc1ccc2cccc(OCC3CC4CCC3C4)c2n1
InChIKey: GFCDTYYGEKKLKI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 268.36, ALogP 3.63, HBA 3, HBD 1, PSA 48.14, QED 0.92
Compound (SMILES): CC(CC(C)(C)C)Oc1cccc2cccnc12
InChIKey: KEDALJISEBJSHI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.35, ALogP 4.44, HBA 2, HBD 0, PSA 22.12, QED 0.79
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(Cl)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: ZELUTGAIVPBDRM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 570.16, ALogP 4.55, HBA 8, HBD 1, PSA 79.21, QED 0.13
Compound (SMILES): CC(C)c1ccc(CNCCCOc2cccc3ccc(N)nc23)cc1
InChIKey: KXGYGYVXRMFZSI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.48, ALogP 4.5, HBA 4, HBD 2, PSA 60.17, QED 0.59
Compound (SMILES): CC(C)c1ccc(C(=O)NCCCOc2cccc3ccc(N)nc23)cc1
InChIKey: LARLZOIWBQCHQM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 363.46, ALogP 4.14, HBA 4, HBD 2, PSA 77.24, QED 0.62
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc5c(c4)OCO5)CC3)ncnc2cc1OCCN1CCOCC1
InChIKey: GVRQTPYLKDOOIU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 566.68, ALogP 2.69, HBA 10, HBD 1, PSA 94.01, QED 0.25
Compound (SMILES): CC(C)Cc1ccc(N2CCC(Oc3cccc4ccc(N)nc34)C2)cc1
InChIKey: UHSGLDYWKWJJLG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 361.49, ALogP 4.67, HBA 4, HBD 1, PSA 51.38, QED 0.72
Compound (SMILES): Nc1ccc2cccc(OC3CCN(c4ccc5c(c4)OCCO5)C3)c2n1
InChIKey: BBYRQKZFHKDPAA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 363.42, ALogP 3.25, HBA 6, HBD 1, PSA 69.84, QED 0.77
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccnc(C#N)c4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: NUFJHZIFGOWTIC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 532.67, ALogP 3.51, HBA 9, HBD 1, PSA 103, QED 0.28
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(-c5ccccn5)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: JLJLHTHYQPNRLZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 583.76, ALogP 5.3, HBA 8, HBD 1, PSA 79.21, QED 0.17
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(-c5cccc[n+]5[O-])cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: SDBGVSFHOMJSOL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 599.76, ALogP 4.54, HBA 8, HBD 1, PSA 93.26, QED 0.1
Compound (SMILES): CC(CC(C)(C)C)Oc1cccc2ccc(N3CCCC3)nc12
InChIKey: KIGZEMJNLHNOPR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.46, ALogP 5.04, HBA 3, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4cccnc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: XOMXLJWSXFOKGB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 521.69, ALogP 3.51, HBA 8, HBD 1, PSA 79.21, QED 0.27
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4cccnc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: VVVVOEUKMSUAAI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 507.66, ALogP 3.64, HBA 8, HBD 1, PSA 79.21, QED 0.3
Compound (SMILES): Nc1nc(NCCN2CCN(c3c(F)cc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: IHQMAURBWFWJQF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 459.44, ALogP 2.01, HBA 10, HBD 2, PSA 113.64, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SBGDEADNNXQBAR-YKKXUYLKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 848.45, ALogP 3.95, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FGMYPLANDWCIJC-GTKRZRNESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 862.43, ALogP 3.59, HBA 7, HBD 9, PSA 254.25, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCC(=O)c1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YLVLORFREQVCRR-ZQWQDMLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 866.39, ALogP 3.34, HBA 7, HBD 9, PSA 254.25, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCC(=O)c1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JMYFAHGOQLWURN-ZQWQDMLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 884.38, ALogP 3.48, HBA 7, HBD 9, PSA 254.25, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: TWDFHSVNGCHVCF-BQYLNSIHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 822.37, ALogP 2.62, HBA 7, HBD 9, PSA 246.41, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)Nc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XZLZWFITKUILCL-ZYADHFCISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 807.36, ALogP 3.24, HBA 6, HBD 10, PSA 249.21, QED 0.03
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KVHFKBGMAZEGMM-ORYMTKCHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 766.33, ALogP 0.76, HBA 7, HBD 8, PSA 256.75, QED 0.04
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: BGFKWWVJYJAFCM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 549.75, ALogP 4.2, HBA 8, HBD 1, PSA 79.21, QED 0.18
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: FEZCTGKTBYZGTN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 603.71, ALogP 4.92, HBA 8, HBD 1, PSA 79.21, QED 0.16
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OIXITZJTKPFAKB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 605.69, ALogP 3.76, HBA 9, HBD 1, PSA 88.44, QED 0.17
Compound (SMILES): CC(CC(C)(C)C)Oc1cccc2ccc(N3CCCCC3)nc12
InChIKey: MOOYJBQTORITPK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.48, ALogP 5.43, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): Nc1ccc2cccc(OCCCNC(=O)c3cccc(OC(F)(F)F)c3)c2n1
InChIKey: FSOINXNNUNLJJD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.38, ALogP 3.91, HBA 5, HBD 2, PSA 86.47, QED 0.58
Compound (SMILES): CC1CCCCC1Oc1cccc2ccc(N)nc12
InChIKey: MXXMNBSDHISKHW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 256.35, ALogP 3.77, HBA 3, HBD 1, PSA 48.14, QED 0.89
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc5c(c4)OCO5)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: OPERODSHFKUEFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 564.71, ALogP 3.84, HBA 9, HBD 1, PSA 84.78, QED 0.25
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)N1CCC(Oc2cccc3ccc(N)nc23)C1
InChIKey: OUVJHWNDXJXEKN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.47, ALogP 3.63, HBA 6, HBD 1, PSA 69.84, QED 0.72
Compound (SMILES): CCC(c1ccccc1)N1CCC(Oc2cccc3ccc(N)nc23)C1
InChIKey: UBLUGNHBXHKVSI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 347.46, ALogP 4.42, HBA 4, HBD 1, PSA 51.38, QED 0.74
Compound (SMILES): Nc1ccc2cccc(OCCCNc3ccc4c(c3)OC(F)(F)O4)c2n1
InChIKey: KMCDLJPYRDRLMN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.36, ALogP 4.02, HBA 6, HBD 2, PSA 78.63, QED 0.64
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(Cl)nn4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: IWAFNBCPEKLKLO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 543.1, ALogP 3.69, HBA 9, HBD 1, PSA 92.1, QED 0.27
Compound (SMILES): Cc1cc(CN2CCC[C@@H]2CN(C)c2cc3nc(-c4ccco4)nn3c(N)n2)no1
InChIKey: CPWFSRVCXOETRU-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 408.47, ALogP 2.36, HBA 10, HBD 1, PSA 114.75, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CC[C@H](Oc3cccc4ccc(N)nc34)C2)cc1
InChIKey: MIQACOUOJSUCFX-SFHVURJKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 425.55, ALogP 3.96, HBA 5, HBD 1, PSA 85.52, QED 0.68
Compound (SMILES): CCC(CC)C(C)Oc1cccc2ccc(N)nc12
InChIKey: UMDWRYRCTHHCNV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 258.36, ALogP 4.02, HBA 3, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): CC(CC(C)(C)C)Oc1cccc2ccc(NCc3ccc(-c4ccccc4Cl)o3)nc12
InChIKey: MNBOFLCSNXJHFJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 448.99, ALogP 7.96, HBA 4, HBD 1, PSA 47.29, QED 0.31
Compound (SMILES): Nc1nc(NCCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: AMLWSNGMGDVMSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 455.47, ALogP 2.26, HBA 10, HBD 2, PSA 113.64, QED 0.41
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1C(=O)NCCCN1CCCCC1
InChIKey: DCMOVMXTFVOSNS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 502.62, ALogP 5.74, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc(F)c3)cc2)[C@H]1C(=O)NO
InChIKey: BXQLLVHURXNRLY-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.48, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): CSc1ccc(-c2ccc(C(=O)NC3CCN(Cc4ccccc4)C3)cc2)cc1
InChIKey: WZCURRJAZZRRKH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.56, ALogP 5.08, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: SMVMVLQDVLTYTK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 578.78, ALogP 5.42, HBA 8, HBD 1, PSA 75.55, QED 0.15