lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VPNRVMBMPDIABM-KRCBVYEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 759.27, ALogP 0.02, HBA 7, HBD 10, PSA 280.27, QED 0.03
Compound (SMILES): N#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: RPSOTMDLQLYDDJ-YDPTYEFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 755.28, ALogP 1.45, HBA 7, HBD 9, PSA 260.97, QED 0.04
Compound (SMILES): NC(=O)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: UALYLLNCUOTCCI-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 773.3, ALogP 0.2, HBA 7, HBD 9, PSA 282.77, QED 0.03
Compound (SMILES): Cc1c(-c2csc(-c3ccc(Cl)cc3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: SEPWPJVHMOIGQX-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 565.05, ALogP 5.79, HBA 7, HBD 1, PSA 82.91, QED 0.27
Compound (SMILES): Cc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)s1
InChIKey: ZQSYMZAURGWTGA-NRFANRHFSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.54, ALogP 4.38, HBA 6, HBD 1, PSA 70.02, QED 0.46
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C)nc4Cl)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: CGOFUAFJIPNUDQ-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 570.16, ALogP 4.47, HBA 8, HBD 1, PSA 79.21, QED 0.18
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C(F)(F)F)nc4Cl)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: YWKRGKNSXABVSP-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 624.13, ALogP 5.18, HBA 8, HBD 1, PSA 79.21, QED 0.16
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(-c2ccsc2)cc1
InChIKey: BLTZCNFSGZPIFQ-NRFANRHFSA-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)c1cccc(-c2ccsc2)c1
InChIKey: KKPAMHAGPCJOBO-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 = 3.4 nM (pChEMBL 8.470000267028809)
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(Br)cc2)=N[C@H]1SC(C)=O
InChIKey: ASAPWKWJXIHFER-AAEUAGOBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 326.22, ALogP 3.39, HBA 4, HBD 0, PSA 38.66, QED 0.8
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4cnc(C)cn4)CC3)ncnc2cc1OCCN1CCOCC1
InChIKey: URKTWKNEBOKMRA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 538.68, ALogP 2.06, HBA 10, HBD 1, PSA 101.33, QED 0.26
Compound (SMILES): Nc1cc(NC[C@H]2CCCN2Cc2ccnc(Cl)c2)nc2nc(-c3ccco3)nn12
InChIKey: FFKBZXSZERJICJ-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.9, ALogP 3.09, HBA 9, HBD 2, PSA 110.4, QED 0.45
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(Br)cc4)CC3)ncnc2cc1OCCN1CCOCC1
InChIKey: XFBLGLIGJLWPKT-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 587.54, ALogP 3.85, HBA 8, HBD 1, PSA 75.55, QED 0.25
Compound (SMILES): Nc1ccc2cccc(OC3CCCC3)c2n1
InChIKey: QFJPSIRKKLVRQA-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 228.29, ALogP 3.14, HBA 3, HBD 1, PSA 48.14, QED 0.86
Compound (SMILES): CCCC(C)Oc1cccc2ccc(N)nc12
InChIKey: KMEFXXMANWGJCR-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 230.31, ALogP 3.38, HBA 3, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): C=C[C@@H]1OC(c2ccc(Br)cc2)=N[C@H]1Sc1ccccc1
InChIKey: GIORTTRAQVPRSL-RDJZCZTQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1; No activity upto solubility limit
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.28, ALogP 4.9, HBA 3, HBD 0, PSA 21.59, QED 0.72
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCOCC1
InChIKey: HJBLGKPVEGNNOC-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 533.66, ALogP 2.96, HBA 9, HBD 1, PSA 99.34, QED 0.28
Compound (SMILES): O=Cc1ccc(-c2ccc(C(=O)NC3CCN(Cc4ccccc4)C3)cc2)cc1
InChIKey: BHDBAXKIQHUACJ-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 384.48, ALogP 4.17, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): Nc1ccc2cccc(OCC3CCOC3)c2n1
InChIKey: TXSBSDLVHXCOIO-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 244.29, ALogP 2.23, HBA 4, HBD 1, PSA 57.37, QED 0.9
Compound (SMILES): CCCCCCOc1cccc2ccc(N)nc12
InChIKey: SBZZEIZRHJBKKE-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 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 244.34, ALogP 3.78, HBA 3, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): CC(CNCc1ccoc1)Oc1cccc2ccc(N)nc12
InChIKey: VVBXQIQNAIYSIW-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 297.36, ALogP 2.97, HBA 5, HBD 2, PSA 73.31, QED 0.73
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(C#N)cc4)CC3)c(C#N)cnc2cc1OCCCN1CCCCC1
InChIKey: ZJOHAEZPXFNGLV-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 569.74, ALogP 4.98, HBA 8, HBD 1, PSA 101.01, QED 0.18
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(-c5ccccc5)nc4)CC3)c(C#N)cnc2cc1OCCCN1CCCCC1
InChIKey: UXHUNXDZZALRBJ-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 621.81, ALogP 6.17, HBA 8, HBD 1, PSA 90.11, QED 0.1
Compound (SMILES): CCCCCOc1cccc2ccc(N)nc12
InChIKey: CTMPUINXCIZFAU-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 230.31, ALogP 3.39, HBA 3, HBD 1, PSA 48.14, QED 0.8
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2cccs2)cc1
InChIKey: JJEJCAOIJWQBMJ-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 = 3 nM (pChEMBL 8.520000457763672)
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\C=C\c2ccccc2)=N[C@H]1CO
InChIKey: OMKGAAGLEHDNHH-ZUPSLANMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 255.32, ALogP 2.6, HBA 3, HBD 1, PSA 41.82, QED 0.65
Compound (SMILES): C=C[C@@H]1OC(C#Cc2ccccc2)=N[C@H]1CO
InChIKey: UGLZDULKIKNNBG-STQMWFEESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 227.26, ALogP 1.38, HBA 3, HBD 1, PSA 41.82, QED 0.61
Compound (SMILES): CC(CNCc1ccsc1)Oc1cccc2ccc(N)nc12
InChIKey: KUOMQPQUGJCJDT-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 313.43, ALogP 3.44, HBA 5, HBD 2, PSA 60.17, QED 0.73
Compound (SMILES): Nc1ccc2cccc(O[C@@H]3CCN(Cc4ccccc4)C3)c2n1
InChIKey: RHJVYTFUGSPPAA-QGZVFWFLSA-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 319.41, ALogP 3.47, HBA 4, HBD 1, PSA 51.38, QED 0.8
Compound (SMILES): COc1ccccc1Nc1nc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cs1
InChIKey: GGIHQOVLCZJBPP-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 575.64, ALogP 5.22, HBA 9, HBD 2, PSA 104.17, QED 0.25
Compound (SMILES): C=C[C@@H]1OC(Cc2ccccc2)=N[C@H]1CO
InChIKey: FLKISSURPVEJPE-RYUDHWBXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 217.27, ALogP 1.57, HBA 3, HBD 1, PSA 41.82, QED 0.78
Compound (SMILES): Oc1[nH]nc(-c2ccncc2)c1-c1ccc(F)cc1
InChIKey: CZESYZNRPYCMPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 255.25, ALogP 2.98, HBA 3, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): Fc1ccc(-c2c(-c3ccncc3)nn3c2OCCC3)cc1
InChIKey: YZIDSIBBVVJFRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 295.32, ALogP 3.53, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): Nc1nc(NCCCN2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ATLUGIZVRICDDK-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 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.49, ALogP 1.99, HBA 10, HBD 2, PSA 113.64, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)Nc1ccco1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GUVNNGAKCFLNBQ-YRCZKMHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 754.29, ALogP 3.13, HBA 7, HBD 9, PSA 233.25, 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)c1ccccn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MEGNDEDUOKKAPH-BBACVFHCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 793.33, ALogP 2.25, HBA 7, HBD 9, PSA 250.07, 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)c1cccnc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GQEMLAVOVURURZ-BBACVFHCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 793.33, ALogP 2.25, HBA 7, HBD 9, PSA 250.07, 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)c1ccncc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HRTASKSWYMGUEF-BBACVFHCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 793.33, ALogP 2.25, HBA 7, HBD 9, PSA 250.07, 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)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YHQGEUSAOKYJBE-BQYLNSIHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 806.37, ALogP 2.78, 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)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UKHDYLADDOWZDE-ZQWQDMLBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 820.4, ALogP 3.17, 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)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HHAVPEXIKLXKCJ-GTKRZRNESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 834.42, ALogP 3.56, HBA 6, HBD 9, PSA 237.18, QED 0.03
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 with 45% human plasma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 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 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 binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki > 100000 nM (pChEMBL 4)
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 with 45% human plasma
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
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 binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
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 with 45% human plasma
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 575.66, ALogP 4.66, HBA 8, HBD 1, PSA 79.21, QED 0.25
Compound (SMILES): CC1CCC(Oc2cccc3ccc(N)nc23)CC1
InChIKey: OQURIDUAVDCPLT-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 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 256.35, ALogP 3.77, HBA 3, HBD 1, PSA 48.14, QED 0.89
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccnc(Cl)c2)cc2nc(-c3ccco3)nn12
InChIKey: MOLYVNPFVBFSRV-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 = 10 nM (pChEMBL 8)
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 with 45% human plasma
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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 with 45% human plasma
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 611.82, ALogP 5.56, HBA 8, HBD 1, PSA 79.21, QED 0.11
Compound (SMILES): Cc1c(-c2csc(Nc3ccc([N+](=O)[O-])cc3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: GWUBKTSOKMYJPQ-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 590.61, ALogP 5.12, HBA 10, HBD 2, PSA 138.08, QED 0.18
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 binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
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 binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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 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 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 = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 441.45, ALogP 1.87, HBA 10, HBD 2, PSA 113.64, QED 0.46
Compound (SMILES): CC(C)C[C@H](NCC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NCc1ccccc1
InChIKey: KLEAPGWLGBRJQD-DBOFUCIQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity against Beta-secretase
Measurement: Ki = 22423 nM (pChEMBL 4.650000095367432)
Descriptors: MW 591.75, ALogP 1.54, HBA 8, HBD 6, PSA 188.95, QED 0.16
Compound (SMILES): CC(C)C[C@H](NCC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
InChIKey: QMIIETJQUSZXNX-MEKRLRAVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity against Beta-secretase
Measurement: Ki = 3134 nM (pChEMBL 5.5)
Descriptors: MW 619.8, ALogP 2.17, HBA 8, HBD 6, PSA 188.95, QED 0.14
Compound (SMILES): CC(C)C[C@H](NCC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
InChIKey: KTWYKTCSOLBNMZ-ZTNSBTSDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity against Beta-secretase
Measurement: Ki = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 654.87, ALogP 2.34, HBA 9, HBD 5, PSA 180, QED 0.16
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 with 45% human plasma
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 550.69, ALogP 3.45, HBA 9, HBD 1, PSA 84.78, QED 0.26
Compound (SMILES): Cc1nc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cs1
InChIKey: TXJDJAKZBSMUEX-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.53, ALogP 3.78, HBA 7, HBD 1, PSA 82.91, QED 0.47
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 binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.41, ALogP 3.02, HBA 5, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccccc2Cl)cc2nc(-c3ccco3)nn12
InChIKey: FHZXXVAGKWBZMO-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.91, ALogP 3.7, HBA 8, HBD 2, PSA 97.51, QED 0.49
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ZJOFKTIAAQSRPC-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 = 22 nM (pChEMBL 7.659999847412109)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 848 nM (pChEMBL 6.070000171661377)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 2162 nM (pChEMBL 5.670000076293945)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 505 nM (pChEMBL 6.300000190734863)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 892 nM (pChEMBL 6.050000190734863)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 798.37, ALogP 2.91, HBA 7, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccccn4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: JXXLJDZKYNEXDA-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 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 521.69, ALogP 3.51, HBA 8, HBD 1, PSA 79.21, QED 0.27
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 binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
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(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)c1cccc(-c2cccs2)c1
InChIKey: XNRNDZGXNRPGOC-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 = 460 nM (pChEMBL 6.340000152587891)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
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 with 45% human plasma
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 542.11, ALogP 4.29, HBA 8, HBD 1, PSA 79.21, QED 0.21
Compound (SMILES): CCOCC(C)Oc1cccc2ccc(N)nc12
InChIKey: NPQHPGOWIVAOJW-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 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 246.31, ALogP 2.62, HBA 4, HBD 1, PSA 57.37, QED 0.88
Compound (SMILES): Cc1cc(CN2CCC[C@@H]2CNc2cc3nc(-c4ccco4)nn3c(N)n2)no1
InChIKey: GHSHDMFZFOJLKD-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 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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 1666 nM (pChEMBL 5.78000020980835)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 785 nM (pChEMBL 6.110000133514404)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 1894 nM (pChEMBL 5.71999979019165)
Descriptors: MW 812.33, ALogP 2.32, HBA 8, HBD 8, PSA 241.07, QED 0.03
Compound (SMILES): Cc1c(-c2csc(-c3cccc(C(F)(F)F)c3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: YUSXJQGVXATZDX-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 598.6, ALogP 6.15, HBA 7, HBD 1, PSA 82.91, QED 0.23
Compound (SMILES): C=C[C@@H]1OC(c2ccc(Cl)cc2)=N[C@H]1SC(C)=O
InChIKey: ZUHYMHIRYGATBX-AAEUAGOBSA-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 281.76, ALogP 3.28, HBA 4, HBD 0, PSA 38.66, QED 0.8
Compound (SMILES): CC1CCCC(Oc2cccc3ccc(N)nc23)C1
InChIKey: AZGLOGDXDJFQFK-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 256.35, ALogP 3.77, HBA 3, HBD 1, PSA 48.14, QED 0.89
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 binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
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 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 243.35, ALogP 4.44, HBA 2, HBD 0, PSA 22.12, QED 0.79
Compound (SMILES): C=C[C@@H]1OC(c2ccc(-c3ccccc3)cc2)=N[C@H]1SC(C)=O
InChIKey: MEFLBZIMEXKFFU-HKUYNNGSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 323.42, ALogP 4.29, HBA 4, HBD 0, PSA 38.66, 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 with 45% human plasma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 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 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 binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.46, ALogP 4.14, HBA 4, HBD 2, PSA 77.24, QED 0.62
Compound (SMILES): C=C[C@@H]1OC(c2ccc(-c3ccccc3)cc2)=N[C@H]1Sc1ccccc1
InChIKey: HDSODEHQNNGCDW-GMAHTHKFSA-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 357.48, ALogP 5.8, HBA 3, HBD 0, PSA 21.59, QED 0.54
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 with 45% human plasma
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 566.68, ALogP 2.69, HBA 10, HBD 1, PSA 94.01, QED 0.25
Compound (SMILES): COc1ccc(Nc2nc(-c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)cs2)cc1
InChIKey: PBOFLUMIUBFFIE-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 575.64, ALogP 5.22, HBA 9, HBD 2, PSA 104.17, QED 0.25
Compound (SMILES): COc1ccc(Nc2nc(-c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)cs2)cc1OC
InChIKey: MZMVVTBQBJZMOD-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 605.67, ALogP 5.23, HBA 10, HBD 2, PSA 113.4, QED 0.22
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 binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
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 with 45% human plasma
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
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 with 45% human plasma
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 with 45% human plasma
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 599.76, ALogP 4.54, HBA 8, HBD 1, PSA 93.26, QED 0.1
Compound (SMILES): CC(COC(C)(C)C)Oc1cccc2ccc(N)nc12
InChIKey: BPJVPMOGMJXFGC-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 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 274.36, ALogP 3.4, HBA 4, HBD 1, PSA 57.37, QED 0.93
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(Cl)cncc2Cl)cc2nc(-c3ccco3)nn12
InChIKey: JEVHFYHHVFTTDF-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 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 459.34, ALogP 3.74, HBA 9, HBD 2, PSA 110.4, QED 0.45
Compound (SMILES): Cc1c(-c2csc(Cc3ccccc3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: RRJCEMDPAYFGDJ-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 544.63, ALogP 5.06, HBA 7, HBD 1, PSA 82.91, QED 0.3