lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: PVMVBLLHMPCZOJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 5589 nM (pChEMBL 5.25)
Descriptors: MW 407.54, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CCCCCCCCc1ccc2[nH]c([C@@H](N)CO)nc2c1.O=C(O)C(F)(F)F
InChIKey: GIBZFRITHKQAQN-UQKRIMTDSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 289.42, ALogP 3.46, HBA 3, HBD 3, PSA 74.93, QED 0.62
Compound (SMILES): Cc1cc(N)c(C(=O)CCc2ccc3ccccc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: WKPBVEUJSMWTPM-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 9890 nM (pChEMBL 5)
Descriptors: MW 467.52, ALogP 1.72, HBA 8, HBD 5, PSA 142.47, QED 0.26
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 without plasma
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 521.69, ALogP 3.51, HBA 8, HBD 1, PSA 79.21, QED 0.27
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 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 without plasma
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 507.66, ALogP 3.64, HBA 8, HBD 1, PSA 79.21, QED 0.3
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 571.03, ALogP 7.08, HBA 7, HBD 3, PSA 106.88, QED 0.15
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 497 nM (pChEMBL 6.300000190734863)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 473 nM (pChEMBL 6.329999923706055)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 886 nM (pChEMBL 6.050000190734863)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 863 nM (pChEMBL 6.059999942779541)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 760.3, ALogP 0.97, HBA 7, HBD 8, PSA 248.91, QED 0.04
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 binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 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 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): 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 without plasma
Measurement: IC50 = 1010 nM (pChEMBL 6)
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: 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): O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(-c2ccsc2)cc1
InChIKey: BLTZCNFSGZPIFQ-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
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 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 = 790 nM (pChEMBL 6.099999904632568)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
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 without plasma
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 585.57, ALogP 5.01, HBA 7, HBD 1, PSA 66.32, QED 0.24
Compound (SMILES): C=C[C@@H]1OC(/C=C/c2ccccc2)=N[C@H]1Sc1ccccc1
InChIKey: WRDDVWWWIRVWCJ-YFOSEYIMSA-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 307.42, ALogP 4.8, HBA 3, HBD 0, PSA 21.59, QED 0.74
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 384.48, ALogP 4.17, HBA 3, HBD 1, PSA 49.41, QED 0.65
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 242.32, ALogP 3.39, HBA 3, HBD 1, PSA 48.14, QED 0.9
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 333.4, ALogP 3.57, HBA 5, HBD 3, PSA 88.85, QED 0.52
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 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 EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP3
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
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 binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
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 without plasma
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 536.71, ALogP 3.09, HBA 9, HBD 2, PSA 105.23, QED 0.26
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 without plasma
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 571.54, ALogP 4.62, HBA 7, HBD 1, PSA 66.32, QED 0.25
Compound (SMILES): CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIKey: AYDUITGMILRLFK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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 without plasma
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 408.47, ALogP 2.36, HBA 10, HBD 1, PSA 114.75, QED 0.51
Compound (SMILES): CC[C@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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 553 nM (pChEMBL 6.260000228881836)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 2364 nM (pChEMBL 5.630000114440918)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 758.32, ALogP 2.13, HBA 6, HBD 8, PSA 239.68, QED 0.04
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.46, ALogP 4.5, HBA 2, HBD 1, PSA 32.34, QED 0.71
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 without plasma
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
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 without plasma
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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 without plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
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 without plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 987000 nM (pChEMBL 3.009999990463257)
Descriptors: MW 232.28, ALogP 2.23, HBA 4, HBD 1, PSA 57.37, QED 0.8
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.52, ALogP 4.77, HBA 4, HBD 1, PSA 51.38, QED 0.71
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.83, ALogP 3.67, HBA 4, HBD 2, PSA 77.24, QED 0.66
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 1016 nM (pChEMBL 5.989999771118164)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 3083 nM (pChEMBL 5.510000228881836)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 1481 nM (pChEMBL 5.829999923706055)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 746.27, ALogP 0.53, HBA 7, HBD 10, PSA 257.41, 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)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VPNRVMBMPDIABM-KRCBVYEFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 3044 nM (pChEMBL 5.519999980926514)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 773.3, ALogP 0.2, HBA 7, HBD 9, PSA 282.77, QED 0.03
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 without plasma
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
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 without plasma
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 1000 nM (pChEMBL 6)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 362.5, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.73
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 without plasma
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 424.9, ALogP 3.09, HBA 9, HBD 2, PSA 110.4, QED 0.45
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\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 without plasma
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 587.54, ALogP 3.85, HBA 8, HBD 1, PSA 75.55, QED 0.25
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
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 without plasma
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 244.29, ALogP 2.23, HBA 4, HBD 1, PSA 57.37, QED 0.9
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 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 without plasma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 without plasma
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 621.81, ALogP 6.17, HBA 8, HBD 1, PSA 90.11, QED 0.1
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2cccs2)cc1
InChIKey: JJEJCAOIJWQBMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 3.47, HBA 4, HBD 1, PSA 51.38, QED 0.8
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 = 34.9 nM (pChEMBL 7.460000038146973)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 913 nM (pChEMBL 6.039999961853027)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 452 nM (pChEMBL 6.340000152587891)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 313 nM (pChEMBL 6.5)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 992 nM (pChEMBL 6)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 834.42, ALogP 3.56, HBA 6, HBD 9, PSA 237.18, QED 0.03