lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: PMKVRUNPBZTCPA-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]GnRH as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 481.93, ALogP 4.67, HBA 5, HBD 1, PSA 70.02, QED 0.44
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccncc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: VQZAQWGYQWKWRQ-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 with 45% human plasma
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 521.69, ALogP 3.51, HBA 8, HBD 1, PSA 79.21, QED 0.27
Compound (SMILES): CCC(C)COc1cccc2ccc(N)nc12
InChIKey: YLIRVLXATQGNTR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 230.31, ALogP 3.24, HBA 3, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): CC(C)CCOc1cccc2ccc(N)nc12
InChIKey: RGLJKEQVQXDAIT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 230.31, ALogP 3.24, HBA 3, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): CC(CN1CCCCC1)Oc1cccc2ccc(N)nc12
InChIKey: WYYWXZPXRXAVEA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 285.39, ALogP 3.07, HBA 4, HBD 1, PSA 51.38, QED 0.94
Compound (SMILES): Nc1ccc2cccc(O[C@H]3CCN(Cc4ccc5c(c4)OCO5)C3)c2n1
InChIKey: YGVPVRLYSXAJMW-INIZCTEOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.42, ALogP 3.2, HBA 6, HBD 1, PSA 69.84, QED 0.77
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccncc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: IRUHXTQOEHKLSG-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 with 45% human plasma
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 507.66, ALogP 3.64, HBA 8, HBD 1, PSA 79.21, QED 0.3
Compound (SMILES): COCC(C)Oc1cccc2ccc(N)nc12
InChIKey: HFVYCRXMQPWHFZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 232.28, ALogP 2.23, HBA 4, HBD 1, PSA 57.37, QED 0.88
Compound (SMILES): Nc1ccc2cccc(OC3CCCCC3)c2n1
InChIKey: MPHNEJNPZMBSBN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 242.32, ALogP 3.53, HBA 3, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): CC(CN1CCOCC1)Oc1cccc2ccc(N)nc12
InChIKey: XXGVTEBQMSHSHZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 287.36, ALogP 1.92, HBA 5, HBD 1, PSA 60.61, QED 0.93
Compound (SMILES): O=C(NCCCOc1cccc2ccc(NCc3ccc(-c4ccccc4Cl)o3)nc12)Nc1ccc2c(c1)OCO2
InChIKey: ZUDMBVUMZJVRKQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 571.03, ALogP 7.08, HBA 7, HBD 3, PSA 106.88, QED 0.15
Compound (SMILES): Cc1c(Cl)nc(NCc2ccc(N)cc2)c(=O)n1CC(=O)Nc1cccc(CN)c1.O=C(O)C(F)(F)F
InChIKey: HCHVJDQIIIBQGU-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 426.91, ALogP 2.5, HBA 7, HBD 4, PSA 128.06, QED 0.43
Compound (SMILES): Cc1ccccc1Nc1nc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cs1
InChIKey: FICWIPSXCWFMPN-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]GnRH as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 559.64, ALogP 5.52, HBA 8, HBD 2, PSA 94.94, QED 0.26
Compound (SMILES): Cc1c(-c2csc(-c3ccc(C(C)(C)C)cc3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: KBKLRZFKELJNLR-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]GnRH as radioligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 586.71, ALogP 6.43, HBA 7, HBD 1, PSA 82.91, QED 0.24
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(Cl)cccc2Cl)cc2nc(-c3ccco3)nn12
InChIKey: XYSMFWKPHUCQMS-CYBMUJFWSA-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 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 458.35, ALogP 4.35, HBA 8, HBD 2, PSA 97.51, QED 0.44
Compound (SMILES): CC(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: DEGBYDPGNKLUEE-YRCZKMHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 758.32, ALogP 1.98, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)C1CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OPHLMMMJARHZQY-YRCZKMHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 756.31, ALogP 1.95, HBA 6, HBD 9, PSA 237.18, QED 0.04
Compound (SMILES): CCCCC(=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: GNUKIGFUVHROSL-CUPIEXAXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 772.35, ALogP 2.52, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(C)(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: MKJYOULUARVHOV-YRCZKMHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 772.35, ALogP 2.37, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CC(F)(F)F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UVEAKBXMJDTXDL-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 798.27, ALogP 2.49, HBA 6, HBD 9, PSA 237.18, QED 0.04
Compound (SMILES): C=CCC(=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: MIXOOSFLMRUUSE-YRCZKMHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 756.31, ALogP 2.11, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): COCC(=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: WFNIAGPXVCECQB-YDPTYEFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 760.3, ALogP 0.97, HBA 7, HBD 8, PSA 248.91, QED 0.04
Compound (SMILES): Nc1ccc2cccc(OCCC(F)(F)F)c2n1
InChIKey: ZGZSZXFSLMTFBX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 256.23, ALogP 3.15, HBA 3, HBD 1, PSA 48.14, QED 0.92
Compound (SMILES): COC(C)(C)CCOc1cccc2ccc(N)nc12
InChIKey: LPHQANHABFNXJD-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 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 260.34, ALogP 3.01, HBA 4, HBD 1, PSA 57.37, QED 0.9
Compound (SMILES): Nc1ccc2cccc(OCCNCc3ccoc3)c2n1
InChIKey: HUQCNTOGNFTMPB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 283.33, ALogP 2.58, HBA 5, HBD 2, PSA 73.31, QED 0.68
Compound (SMILES): Cc1cc(CN2CCC[C@@H]2CNc2cc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: GLXVDKXXZCCMSX-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 394.44, ALogP 2.34, HBA 10, HBD 2, PSA 123.54, QED 0.51
Compound (SMILES): Cc1c(-c2cccs2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: RSRYQTUNBBUCHN-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]GnRH as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 453.51, ALogP 4.07, HBA 6, HBD 1, PSA 70.02, QED 0.48
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(Cl)nc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: WWJOLPCMHNUGPN-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 with 45% human plasma
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 556.14, ALogP 4.16, HBA 8, HBD 1, PSA 79.21, QED 0.19
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(-c2cccs2)cc1
InChIKey: JJEJCAOIJWQBMJ-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from cloned human 5HT2A receptor in HEK298 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
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)c1ccc(-c2ccsc2)cc1
InChIKey: BLTZCNFSGZPIFQ-OAQYLSRUSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.5, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Nc1ccc2cccc(OCCCNc3ccc4c(c3)OCO4)c2n1
InChIKey: VXEXPDNJHFARRG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 337.38, ALogP 3.43, HBA 6, HBD 2, PSA 78.63, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(CN2CC[C@H](Oc3cccc4ccc(N)nc34)C2)cc1
InChIKey: NKIZOYQJLUEZMZ-IBGZPJMESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.46, ALogP 3.43, HBA 5, HBD 2, PSA 80.48, QED 0.71
Compound (SMILES): CN(CCN1CCN(c2c(F)cc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIKey: AWZBLJMDHCKOOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 472.48, ALogP 2.64, HBA 9, HBD 1, PSA 91.96, QED 0.46
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: SELHCEQNHNORQG-UHFFFAOYSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.91, ALogP 5.01, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(Br)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: SUQVNEAXTKSRPQ-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 with 45% human plasma
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 585.57, ALogP 5.01, HBA 7, HBD 1, PSA 66.32, QED 0.24
Compound (SMILES): CC(C)Oc1cccc2ccc(N)nc12
InChIKey: IJQWZUBUZMKYCW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 202.26, ALogP 2.6, HBA 3, HBD 1, PSA 48.14, QED 0.81
Compound (SMILES): Nc1ccc2cccc(OC3CCC3)c2n1
InChIKey: YLYMSWOMERSHNQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 214.27, ALogP 2.75, HBA 3, HBD 1, PSA 48.14, QED 0.84
Compound (SMILES): C=C[C@@H]1OC(/C=C/c2ccccc2)=N[C@H]1Sc1ccccc1
InChIKey: WRDDVWWWIRVWCJ-YFOSEYIMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 307.42, ALogP 4.8, HBA 3, HBD 0, PSA 21.59, QED 0.74
Compound (SMILES): C=C[C@@H]1OC(c2ccc(Br)cc2)=N[C@H]1S
InChIKey: NCCBBRHBDSXVDL-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 284.18, ALogP 3.04, HBA 3, HBD 1, PSA 21.59, QED 0.65
Compound (SMILES): Nc1ccc2cccc(O[C@H]3CCN(C(=O)c4ccc5c(c4)OCO5)C3)c2n1
InChIKey: MTMCNRBAEVKVEQ-HNNXBMFYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 377.4, ALogP 2.84, HBA 6, HBD 1, PSA 86.91, QED 0.76
Compound (SMILES): O=Cc1ccccc1-c1ccc(C(=O)NC2CCN(Cc3ccccc3)C2)cc1
InChIKey: XMAARODROLJQOY-UHFFFAOYSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.48, ALogP 4.17, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): C=C[C@@H]1OC(/C=C/c2ccc(Br)cc2)=N[C@H]1CO
InChIKey: GCUIPMGVKOFNNT-BVAIOKDQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 308.18, ALogP 2.81, HBA 3, HBD 1, PSA 41.82, QED 0.87
Compound (SMILES): CCC(C)Oc1cccc2ccc(N)nc12
InChIKey: RDHSHZSWPBWALB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 216.28, ALogP 2.99, HBA 3, HBD 1, PSA 48.14, QED 0.86
Compound (SMILES): Nc1ccc2cccc(OCC3CCCC3)c2n1
InChIKey: KGRRNRLJYPHJMT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 242.32, ALogP 3.39, HBA 3, HBD 1, PSA 48.14, QED 0.9
Compound (SMILES): Nc1ccc2cccc(OCC3CCCO3)c2n1
InChIKey: JOWDKABHJYWUMV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 244.29, ALogP 2.37, HBA 4, HBD 1, PSA 57.37, QED 0.9
Compound (SMILES): Nc1ccc2cccc(OCCC3CC3)c2n1
InChIKey: YLXQVSWEPLSGKN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 228.29, ALogP 3, HBA 3, HBD 1, PSA 48.14, QED 0.87
Compound (SMILES): CC(CNC1CCCCC1)Oc1cccc2ccc(N)nc12
InChIKey: KJMMGWGVGWDIMP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 299.42, ALogP 3.51, HBA 4, HBD 2, PSA 60.17, QED 0.89
Compound (SMILES): CC(CN1CCCC1)Oc1cccc2ccc(N)nc12
InChIKey: VYWGUEOIYCTONK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 271.36, ALogP 2.68, HBA 4, HBD 1, PSA 51.38, QED 0.93
Compound (SMILES): CC(CNCc1ccc2c(c1)OCO2)Oc1cccc2ccc(N)nc12
InChIKey: ZFFHMPKWYDLRTF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.41, ALogP 3.1, HBA 6, HBD 2, PSA 78.63, QED 0.71
Compound (SMILES): CC(CNc1ccc2[nH]ncc2c1)Oc1cccc2ccc(N)nc12
InChIKey: IRYAHSYMWMUCIZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 333.4, ALogP 3.57, HBA 5, HBD 3, PSA 88.85, QED 0.52
Compound (SMILES): Cc1ccc(Nc2nc(-c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)cs2)cc1
InChIKey: XDHNTYBGOMKUQT-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]GnRH as radioligand
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 559.64, ALogP 5.52, HBA 8, HBD 2, PSA 94.94, QED 0.26
Compound (SMILES): Cc1c(-c2ccc(Cl)s2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: PHXPRFGABKXMTN-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]GnRH as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.96, ALogP 4.73, HBA 6, HBD 1, PSA 70.02, QED 0.43
Compound (SMILES): O=C(NCCCOc1cccc2ccc(NCc3ccc(-c4ccccc4Cl)o3)nc12)c1cccc(Cl)c1
InChIKey: LABXCLZSSDAEEV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 546.45, ALogP 7.61, HBA 5, HBD 2, PSA 76.39, QED 0.18
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCCc2ccccc2)cc1
InChIKey: WZVODYACIPKUAB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP1
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 427.5, ALogP 5.28, HBA 4, HBD 1, PSA 68.53, QED 0.39
Compound (SMILES): Nc1ccc2cccc(OCCCNCc3ccc(Cl)c(C(F)(F)F)c3)c2n1
InChIKey: ZAGUWHNFSLUBMV-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 409.84, ALogP 5.05, HBA 4, HBD 2, PSA 60.17, QED 0.54
Compound (SMILES): Nc1ccc2cccc(O[C@H]3CCN(Cc4ccccc4)C3)c2n1
InChIKey: RHJVYTFUGSPPAA-KRWDZBQOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.41, ALogP 3.47, HBA 4, HBD 1, PSA 51.38, QED 0.8
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(N)nc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: CKFMPVLHDAOVCR-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 with 45% human plasma
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 536.71, ALogP 3.09, HBA 9, HBD 2, PSA 105.23, QED 0.26
Compound (SMILES): Nc1cc(NC[C@H]2CCCN2Cc2c(Cl)cncc2Cl)nc2nc(-c3ccco3)nn12
InChIKey: OVBISXQVTDTWSX-GFCCVEGCSA-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 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.34, ALogP 3.74, HBA 9, HBD 2, PSA 110.4, QED 0.45
Compound (SMILES): Cc1c(-c2csc(NCc3ccccc3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: ZKWZMMLVLFTSMN-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]GnRH as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 559.64, ALogP 5.08, HBA 8, HBD 2, PSA 94.94, QED 0.26
Compound (SMILES): Cc1c(-c2csc(-c3ccc4c(c3)CCO4)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: ZVAOHTOLWMUTDX-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]GnRH as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 572.64, ALogP 5.07, HBA 8, HBD 1, PSA 92.14, QED 0.29
Compound (SMILES): CCOC(=O)Nc1ccc(-c2nc(-c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)cs2)cc1
InChIKey: BWWNTFMNRAJKPR-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]GnRH as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 617.68, ALogP 5.7, HBA 9, HBD 2, PSA 121.24, QED 0.22
Compound (SMILES): Cc1cc(C)c(CNc2nc(Cl)c(C)n(CC(=O)Nc3cccc(CN)c3)c2=O)cc1CN.O=C(O)C(F)(F)F
InChIKey: SGKQZQUSVHHJTP-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 468.99, ALogP 2.99, HBA 7, HBD 4, PSA 128.06, QED 0.4
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(Br)cc4)CC3)ncnc2cc1OCCN1CCCC1
InChIKey: QGMOCBWMTMWSQZ-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 with 45% human plasma
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 571.54, ALogP 4.62, HBA 7, HBD 1, PSA 66.32, QED 0.25
Compound (SMILES): CC(C)C(C)Oc1cccc2ccc(N)nc12
InChIKey: UQTSQIVXJFEZMJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 230.31, ALogP 3.24, HBA 3, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): CCC(CC)Oc1cccc2ccc(N)nc12
InChIKey: ZYSOQSQXCCTFTO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 230.31, ALogP 3.38, HBA 3, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIKey: AYDUITGMILRLFK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 454.49, ALogP 2.5, HBA 9, HBD 1, PSA 91.96, QED 0.48
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: MSJWCCHOETUGFO-UHFFFAOYSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.46, ALogP 4.5, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: KMPKNQLUSHGOEZ-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 with 45% human plasma
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 589.69, ALogP 4.52, HBA 8, HBD 1, PSA 79.21, QED 0.23
Compound (SMILES): Cc1cc(CN2CCC[C@@H]2CN(C)c2cc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: UXBJITNUXNWZPA-OAHLLOKOSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.47, ALogP 2.36, HBA 10, HBD 1, PSA 114.75, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: OMOFLZRAAKEHNM-PEXBFVLGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1646.87
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)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: YEJIRJVNTASVMV-LTLCPEALSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 832.97, ALogP 0.14, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XWRLGMBCXUAEFZ-JOJPGPFDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 937.12, ALogP 2.36, HBA 8, HBD 11, PSA 294.96, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HGVRXCJPDVMXMR-JOJPGPFDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 965.13, ALogP 2.39, HBA 9, HBD 11, PSA 312.03, QED 0.02
Compound (SMILES): CC(=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: ZUZLOUZTYSWKTM-YDPTYEFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 730.27, ALogP 1.35, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CCC(=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: ZLHQEJQUZMHZAP-YDPTYEFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 1982 nM (pChEMBL 5.699999809265137)
Descriptors: MW 744.3, ALogP 1.74, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CCCC(=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: JBHAIRRLXKTNIC-YRCZKMHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 758.32, ALogP 2.13, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(C)(C)CCOc1cccc2ccc(N)nc12
InChIKey: GUJKDUVYIJMAPL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 244.34, ALogP 3.63, HBA 3, HBD 1, PSA 48.14, QED 0.9
Compound (SMILES): CC(C)OCCOc1cccc2ccc(N)nc12
InChIKey: COCTXJPHUFHACV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 246.31, ALogP 2.62, HBA 4, HBD 1, PSA 57.37, QED 0.82
Compound (SMILES): CC(CC(C)(C)C)Oc1cccc2ccc(N)nc12
InChIKey: ZDVPLVAZUCNXKZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 258.36, ALogP 4.02, HBA 3, HBD 1, PSA 48.14, QED 0.9
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2cccc(F)c2)cc1
InChIKey: RMVIWRMAYPLYSC-UHFFFAOYSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.46, ALogP 4.5, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): C=C[C@@H]1OC(c2ccc(Oc3ccccc3)cc2)=N[C@H]1CO
InChIKey: CIXLOBUCXQISAF-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 295.34, ALogP 3.17, HBA 4, HBD 1, PSA 51.05, QED 0.86
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCCC1
InChIKey: AQJAPASXXFSRQU-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 with 45% human plasma
Measurement: IC50 = 21580 nM (pChEMBL 4.670000076293945)
Descriptors: MW 517.66, ALogP 3.72, HBA 8, HBD 1, PSA 90.11, QED 0.29
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(-c5ccccn5)cc4)CC3)c(C#N)cnc2cc1OCCCN1CCCCC1
InChIKey: AQTCOACEVKFRNO-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 with 45% human plasma
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 621.81, ALogP 6.17, HBA 8, HBD 1, PSA 90.11, QED 0.1
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(-c5ccccc5)nc4)CC3)c(C#N)cnc2cc1OCCCN1CCCCC1
InChIKey: FJCGGUSGCZXDHJ-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 with 45% human plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 635.84, ALogP 6.04, HBA 8, HBD 1, PSA 90.11, QED 0.1
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C(F)(F)F)nc4)CC3)c(C#N)cnc2cc1OCCCN1CCCCC1
InChIKey: BZZIQPCXCNKABW-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 with 45% human plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 627.74, ALogP 5.39, HBA 8, HBD 1, PSA 90.11, QED 0.15
Compound (SMILES): Nc1ccc2cccc(OCC3CCCCC3)c2n1
InChIKey: OTJOSBTUERTNPP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 256.35, ALogP 3.78, HBA 3, HBD 1, PSA 48.14, QED 0.91
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2ccsc2)cc1
InChIKey: BLTZCNFSGZPIFQ-UHFFFAOYSA-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 = 2 nM (pChEMBL 8.699999809265137)
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)c1ccc(-c2cccs2)cc1
InChIKey: JJEJCAOIJWQBMJ-HXUWFJFHSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 362.5, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): C=C[C@@H]1OC(/C=C/c2ccccc2)=N[C@H]1S
InChIKey: JTSGTFRCJJPVQT-SXDPYWSBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 231.32, ALogP 2.94, HBA 3, HBD 1, PSA 21.59, QED 0.63
Compound (SMILES): Nc1ccc2cccc(OCCNCc3ccc4c(c3)OCO4)c2n1
InChIKey: IYPRAYZLSMFKNB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 337.38, ALogP 2.71, HBA 6, HBD 2, PSA 78.63, QED 0.67
Compound (SMILES): Nc1ccc2cccc(O[C@@H]3CCN(Cc4ccc5c(c4)OCO5)C3)c2n1
InChIKey: YGVPVRLYSXAJMW-MRXNPFEDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.42, ALogP 3.2, HBA 6, HBD 1, PSA 69.84, QED 0.77
Compound (SMILES): CCOCCOc1cccc2ccc(N)nc12
InChIKey: PVKHCFVJUHKBPZ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 1250000 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 232.28, ALogP 2.23, HBA 4, HBD 1, PSA 57.37, QED 0.8
Compound (SMILES): CSCCOc1cccc2ccc(N)nc12
InChIKey: JZRCCMGLVXGYEF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 234.32, ALogP 2.56, HBA 4, HBD 1, PSA 48.14, QED 0.83
Compound (SMILES): CC(CNCc1ccccc1)Oc1cccc2ccc(N)nc12
InChIKey: KYWMGAROPVGBHQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 307.4, ALogP 3.37, HBA 4, HBD 2, PSA 60.17, QED 0.73
Compound (SMILES): C=C[C@@H]1OC(/C=C/c2ccccc2)=N[C@H]1SC(C)=O
InChIKey: HVCMNEIPCJLAQO-IXLVIVEVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 273.36, ALogP 3.29, HBA 4, HBD 0, PSA 38.66, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(CN2CC[C@H](Oc3cccc4ccc(N)nc34)C2)cc1
InChIKey: YDBNKIYLWFCYOA-FQEVSTJZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 375.52, ALogP 4.77, HBA 4, HBD 1, PSA 51.38, QED 0.71
Compound (SMILES): Cc1c(-c2csc(N(C)c3ccccc3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: MJRSTEUAPLZJTR-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]GnRH as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 559.64, ALogP 5.24, HBA 8, HBD 1, PSA 86.15, QED 0.28
Compound (SMILES): COc1cccc(CNCC(C)Oc2cccc3ccc(N)nc23)c1
InChIKey: JHYPBALOYBGABT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 337.42, ALogP 3.38, HBA 5, HBD 2, PSA 69.4, QED 0.69
Compound (SMILES): Nc1ccc2cccc(OCCCNC(=O)c3cccc(Cl)c3)c2n1
InChIKey: DXLYZIDAWUFPLS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 355.83, ALogP 3.67, HBA 4, HBD 2, PSA 77.24, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(-c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)cs2)c(C)c1
InChIKey: OBEXAQOCYJGUKL-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]GnRH as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 573.67, ALogP 5.83, HBA 8, HBD 2, PSA 94.94, QED 0.24
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccccc2F)cc2nc(-c3ccco3)nn12
InChIKey: JYYYEJIFFJZBKQ-OAHLLOKOSA-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 407.45, ALogP 3.18, HBA 8, HBD 2, PSA 97.51, QED 0.51
Compound (SMILES): Nc1nc(N2CCN(c3c(F)cc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: GMAFHXZPTSWJIV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 416.37, ALogP 2.11, HBA 9, HBD 1, PSA 101.61, QED 0.54
Compound (SMILES): CSCC(=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: PUQCDUHMRXQJAQ-YDPTYEFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 776.36, ALogP 1.69, HBA 7, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CCOC(=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: FMGXNNFWENCWMH-YDPTYEFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 760.3, ALogP 1.96, HBA 7, HBD 8, PSA 248.91, QED 0.04
Compound (SMILES): CCC(=O)OC(=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: FHXAUELZKMEZRN-YDPTYEFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 788.31, ALogP 1.87, HBA 8, HBD 8, PSA 265.98, 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)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BNEIQIMPYTWDKZ-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 746.27, ALogP 0.53, HBA 7, HBD 10, PSA 257.41, QED 0.04