lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: IWZDQLHUDHMOMN-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 598.6, ALogP 6.15, HBA 7, HBD 1, PSA 82.91, QED 0.23
Compound (SMILES): CC(CC(C)(C)C)Oc1cccc2ccc(N3CCCC3)nc12
InChIKey: KIGZEMJNLHNOPR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 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 5.04, HBA 3, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4cccnc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: XOMXLJWSXFOKGB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 521.69, ALogP 3.51, HBA 8, HBD 1, PSA 79.21, QED 0.27
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4cccnc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: VVVVOEUKMSUAAI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 507.66, ALogP 3.64, HBA 8, HBD 1, PSA 79.21, QED 0.3
Compound (SMILES): Nc1nc(NCCN2CCN(c3c(F)cc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: IHQMAURBWFWJQF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.44, ALogP 2.01, HBA 10, HBD 2, PSA 113.64, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SBGDEADNNXQBAR-YKKXUYLKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 848.45, ALogP 3.95, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FGMYPLANDWCIJC-GTKRZRNESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 862.43, ALogP 3.59, HBA 7, HBD 9, PSA 254.25, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCC(=O)c1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YLVLORFREQVCRR-ZQWQDMLBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 866.39, ALogP 3.34, HBA 7, HBD 9, PSA 254.25, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCC(=O)c1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JMYFAHGOQLWURN-ZQWQDMLBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 884.38, ALogP 3.48, HBA 7, HBD 9, PSA 254.25, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: TWDFHSVNGCHVCF-BQYLNSIHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 822.37, ALogP 2.62, HBA 7, HBD 9, PSA 246.41, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)Nc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XZLZWFITKUILCL-ZYADHFCISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 807.36, ALogP 3.24, HBA 6, HBD 10, PSA 249.21, QED 0.03
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KVHFKBGMAZEGMM-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 766.33, ALogP 0.76, HBA 7, HBD 8, PSA 256.75, QED 0.04
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: BGFKWWVJYJAFCM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 549.75, ALogP 4.2, HBA 8, HBD 1, PSA 79.21, QED 0.18
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: FEZCTGKTBYZGTN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 603.71, ALogP 4.92, HBA 8, HBD 1, PSA 79.21, QED 0.16
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OIXITZJTKPFAKB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 605.69, ALogP 3.76, HBA 9, HBD 1, PSA 88.44, QED 0.17
Compound (SMILES): CC(CC(C)(C)C)Oc1cccc2ccc(N3CCCCC3)nc12
InChIKey: MOOYJBQTORITPK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 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 326.48, ALogP 5.43, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): Nc1ccc2cccc(OCCCNC(=O)c3cccc(OC(F)(F)F)c3)c2n1
InChIKey: FSOINXNNUNLJJD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.38, ALogP 3.91, HBA 5, HBD 2, PSA 86.47, QED 0.58
Compound (SMILES): CC1CCC(Oc2cccc3ccc(N)nc23)C1
InChIKey: XSBYTVRYECCAPQ-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 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 242.32, ALogP 3.38, HBA 3, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): CC1CCCCC1Oc1cccc2ccc(N)nc12
InChIKey: MXXMNBSDHISKHW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 256.35, ALogP 3.77, HBA 3, HBD 1, PSA 48.14, QED 0.89
Compound (SMILES): COCCOCCOc1cccc2ccc(N)nc12
InChIKey: MFLBOORATGZDAO-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 262.31, ALogP 1.86, HBA 5, HBD 1, PSA 66.6, QED 0.77
Compound (SMILES): C=C[C@@H]1OC(c2ccc(C)cc2)=N[C@H]1SC(C)=O
InChIKey: ALWUFFCDYONNPP-JSGCOSHPSA-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 261.35, ALogP 2.93, HBA 4, HBD 0, PSA 38.66, QED 0.79
Compound (SMILES): C=C[C@@H]1OC(c2ccc(C)cc2)=N[C@H]1Sc1ccccc1
InChIKey: HMMHUOOBBQHGHE-WMZOPIPTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 295.41, ALogP 4.44, HBA 3, HBD 0, PSA 21.59, QED 0.78
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc5c(c4)OCO5)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: OPERODSHFKUEFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 564.71, ALogP 3.84, HBA 9, HBD 1, PSA 84.78, QED 0.25
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)N1CCC(Oc2cccc3ccc(N)nc23)C1
InChIKey: OUVJHWNDXJXEKN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 391.47, ALogP 3.63, HBA 6, HBD 1, PSA 69.84, QED 0.72
Compound (SMILES): CCC(c1ccccc1)N1CCC(Oc2cccc3ccc(N)nc23)C1
InChIKey: UBLUGNHBXHKVSI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 347.46, ALogP 4.42, HBA 4, HBD 1, PSA 51.38, QED 0.74
Compound (SMILES): Nc1ccc2cccc(OCCC3CCCCC3)c2n1
InChIKey: ONNSHYCNYWSADL-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 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 270.38, ALogP 4.17, HBA 3, HBD 1, PSA 48.14, QED 0.91
Compound (SMILES): Nc1ccc2cccc(OCCCNc3ccc4c(c3)OC(F)(F)O4)c2n1
InChIKey: KMCDLJPYRDRLMN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 373.36, ALogP 4.02, HBA 6, HBD 2, PSA 78.63, QED 0.64
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(Cl)nn4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: IWAFNBCPEKLKLO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 543.1, ALogP 3.69, HBA 9, HBD 1, PSA 92.1, QED 0.27
Compound (SMILES): Cc1cc(CN2CCC[C@@H]2CN(C)c2cc3nc(-c4ccco4)nn3c(N)n2)no1
InChIKey: CPWFSRVCXOETRU-OAHLLOKOSA-N
Target: Adenosine receptor 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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 408.47, ALogP 2.36, HBA 10, HBD 1, PSA 114.75, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CC[C@H](Oc3cccc4ccc(N)nc34)C2)cc1
InChIKey: MIQACOUOJSUCFX-SFHVURJKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.55, ALogP 3.96, HBA 5, HBD 1, PSA 85.52, QED 0.68
Compound (SMILES): CCC(CC)C(C)Oc1cccc2ccc(N)nc12
InChIKey: UMDWRYRCTHHCNV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 258.36, ALogP 4.02, HBA 3, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): CC(CC(C)(C)C)Oc1cccc2ccc(NCc3ccc(-c4ccccc4Cl)o3)nc12
InChIKey: MNBOFLCSNXJHFJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 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 448.99, ALogP 7.96, HBA 4, HBD 1, PSA 47.29, QED 0.31
Compound (SMILES): Nc1nc(NCCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: AMLWSNGMGDVMSA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 455.47, ALogP 2.26, HBA 10, HBD 2, PSA 113.64, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: RFHHMZVETCSUCO-JKPDIIBZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity against Beta-secretase
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 935.08, ALogP 0.98, HBA 12, HBD 11, PSA 358.02, QED 0.05
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccncc2)cc2nc(-c3ccco3)nn12
InChIKey: QMMKLAMRRNUYQX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 390.45, ALogP 2.44, HBA 9, HBD 2, PSA 110.4, QED 0.52
Compound (SMILES): Cc1c(-c2csc(-c3ccccc3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: RHBZPJJMDLBQLB-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 530.6, ALogP 5.14, HBA 7, HBD 1, PSA 82.91, QED 0.32
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1C(=O)NCCCN1CCCCC1
InChIKey: DCMOVMXTFVOSNS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.62, ALogP 5.74, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc(F)c3)cc2)[C@H]1C(=O)NO
InChIKey: BXQLLVHURXNRLY-AZUAARDMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 438.48, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): CC(C)COc1cccc2ccc(N)nc12
InChIKey: MSMWHUFWYBBGPX-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 216.28, ALogP 2.85, HBA 3, HBD 1, PSA 48.14, QED 0.86
Compound (SMILES): CSc1ccc(-c2ccc(C(=O)NC3CCN(Cc4ccccc4)C3)cc2)cc1
InChIKey: WZCURRJAZZRRKH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D4.2 stably transfected in human embryonic kidney 298 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 402.56, ALogP 5.08, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): C=C[C@@H]1OC(c2ccc(Cl)cc2)=N[C@H]1CO
InChIKey: YUJRJOZBUOBIHX-QWRGUYRKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 237.69, ALogP 2.03, HBA 3, HBD 1, PSA 41.82, QED 0.82
Compound (SMILES): C=C[C@@H]1OC(c2ccc(Br)cc2)=N[C@H]1CO
InChIKey: SLZDRBFQRQKNPL-QWRGUYRKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.14, ALogP 2.14, HBA 3, HBD 1, PSA 41.82, QED 0.86
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: SMVMVLQDVLTYTK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 578.78, ALogP 5.42, HBA 8, HBD 1, PSA 75.55, QED 0.15
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccccc1
InChIKey: PAUIGLFJCJDVFW-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.49, ALogP 5.49, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): O=C(O)c1nc(-c2ccccn2)nc(O)c1O
InChIKey: GHGUXTXCARENBN-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 233.18, ALogP 0.65, HBA 6, HBD 3, PSA 116.43, QED 0.7
Compound (SMILES): O=C(O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: SSOGKSFNCMYOPA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving manganese chelation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 238.22, ALogP 1.31, HBA 6, HBD 3, PSA 103.54, QED 0.73
Compound (SMILES): COc1nc(-c2cccs2)nc(C(=O)O)c1O
InChIKey: WUZMLYLMMBDHSZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.25, ALogP 1.62, HBA 6, HBD 2, PSA 92.54, QED 0.86
Compound (SMILES): N#Cc1cccc(C(=O)NCCCOc2cccc3ccc(NCc4ccc(-c5cccc(Cl)c5)o4)nc23)c1
InChIKey: ZIBVEEKTPIMGAC-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 537.02, ALogP 6.83, HBA 6, HBD 2, PSA 100.18, QED 0.19
Compound (SMILES): CC(C)Cc1ccc(N2CCC(Oc3cccc4ccc(NCC5CC5)nc34)C2)cc1
InChIKey: QWVRCFBWSKTFJF-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 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 415.58, ALogP 5.91, HBA 4, HBD 1, PSA 37.39, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(N2CCC(Oc3cccc4ccc(NCc5ccc(-c6cccc(C(F)(F)F)c6)o5)nc34)C2)cc1
InChIKey: UMGRNJVTKMXTOS-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 585.67, ALogP 8.98, HBA 5, HBD 1, PSA 50.53, QED 0.19
Compound (SMILES): CC[C@@H](C)Nc1nccc(-c2nn3c(c2-c2ccc(F)cc2)OCC3)n1
InChIKey: DPPNDSAJZYDEBN-GFCCVEGCSA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 353.4, ALogP 3.75, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1)CC2n1cncn1
InChIKey: ZIWQAROLDIGEHC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of [1,2,6,7-3H]androstenedione binding to Aromatase of human placental microsomes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.35, ALogP 3.4, HBA 5, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1)CC2n1cnnc1
InChIKey: LMPGZLBYDQUITL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of [1,2,6,7-3H]androstenedione binding to Aromatase of human placental microsomes
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 3.4, HBA 5, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccccc2F)nc2nc(-c3ccco3)nn12
InChIKey: JMJYTTRYAMKCNV-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.44, ALogP 2.58, HBA 9, HBD 2, PSA 110.4, QED 0.5
Compound (SMILES): Nc1cc(NC[C@H]2CCCN2Cc2ccccc2F)nc2nc(-c3ccco3)nn12
InChIKey: MVARHLWIBLEHKU-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 407.45, ALogP 3.18, HBA 8, HBD 2, PSA 97.51, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN2C(=O)CCC2(C)C)cc1
InChIKey: QHWZPSYBBMHEDU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human GHS-R expressed in CHO-K cells was determined (Kd of ghrelin is 0.4 nM)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 543.5, ALogP 6.69, HBA 5, HBD 1, PSA 78.68, QED 0.33
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cnc2ccccc2c1
InChIKey: AQAUYHNXROATLO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 480.57, ALogP 1.43, HBA 7, HBD 4, PSA 136.02, QED 0.4
Compound (SMILES): CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: DKCOTCJUXKLWCS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.47, ALogP 1.9, HBA 10, HBD 1, PSA 104.85, QED 0.47
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CMKZLXVPTDYVOB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D4.2 stably transfected in human embryonic kidney 298 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 424.47, ALogP 5.38, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): Cc1c(-c2csc(N3CCOCC3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: RIAQKEQOLFAILW-QFIPXVFZSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 539.61, ALogP 3.31, HBA 9, HBD 1, PSA 95.38, QED 0.39
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2ccccc2c1
InChIKey: MDGSJXNNVZDXCV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 485.63, ALogP 5.41, HBA 4, HBD 2, PSA 82.53, QED 0.45
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(Cl)cc1
InChIKey: FSHOAPBVJOOOBU-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.93, ALogP 6.14, HBA 3, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): C=C[C@@H]1OC(c2ccc(-c3ccccc3)cc2)=N[C@H]1CO
InChIKey: ZPSAIKXBLPQWSH-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 279.34, ALogP 3.05, HBA 3, HBD 1, PSA 41.82, QED 0.87
Compound (SMILES): C[C@@H](Nc1nccc(-c2nn3c(c2-c2ccc(F)cc2)OCC3)n1)c1ccccc1
InChIKey: QTEGDORDRUOJFV-OAHLLOKOSA-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 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.45, ALogP 4.71, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc(-c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)cs2)cc1F
InChIKey: QZWKHADLURYDEY-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]GnRH as radioligand
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 562.62, ALogP 5.58, HBA 7, HBD 1, PSA 82.91, QED 0.28
Compound (SMILES): O=C(NC1COP(=O)(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)OC1)OCc1ccccc1
InChIKey: BSDWJJVYGHMAIN-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory concentration against human Microsomal triglyceride transfer protein
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 616.57, ALogP 6.34, HBA 6, HBD 2, PSA 102.96, QED 0.2
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4nccs4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: LGRCNNMPZYSUPO-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 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 513.69, ALogP 3.7, HBA 9, HBD 1, PSA 79.21, QED 0.29
Compound (SMILES): CCCOc1cccc2ccc(N)nc12
InChIKey: SZBXIIUHFFFWME-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 202.26, ALogP 2.61, HBA 3, HBD 1, PSA 48.14, QED 0.83
Compound (SMILES): COC[C@@H](C)Nc1nccc(-c2nn3c(c2-c2ccc(F)cc2)OCC3)n1
InChIKey: DURXGGWABFGAOI-GFCCVEGCSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.4, ALogP 2.99, HBA 7, HBD 1, PSA 74.09, QED 0.72
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4csc(C)n4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: KOYCHYABQCWZAV-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 555.77, ALogP 4.27, HBA 9, HBD 1, PSA 79.21, QED 0.18
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4csc(-c5ccc(C(F)(F)F)cc5)n4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: ASOIAJVDWJWXOF-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 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 685.84, ALogP 6.64, HBA 9, HBD 1, PSA 79.21, QED 0.09
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(-c5ccccc5)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: GZOKZUCSSHDAKL-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 597.79, ALogP 5.69, HBA 8, HBD 1, PSA 79.21, QED 0.11
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(-c5ccccc5)cn4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: CQWINCPKIGLAQW-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 597.79, ALogP 5.69, HBA 8, HBD 1, PSA 79.21, QED 0.11
Compound (SMILES): COc1cc2c(N3CCN(/C(=N\Cc4ccc5c(c4)OCO5)NC#N)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: KQGFBLYLLXKIPF-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 586.7, ALogP 3.37, HBA 10, HBD 1, PSA 120.6, QED 0.13
Compound (SMILES): COc1cc2c(N3CCN(/C(=N\Cc4ccc(C(F)(F)F)nc4)NC#N)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: LITPNQNRXSIYEU-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 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 611.67, ALogP 4.06, HBA 9, HBD 1, PSA 115.03, QED 0.12
Compound (SMILES): O=C(NC1COP(=O)(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)OC1)c1ccccc1
InChIKey: YKZYGMDFAKDXSL-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory concentration against human Microsomal triglyceride transfer protein
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 586.55, ALogP 5.84, HBA 5, HBD 2, PSA 93.73, QED 0.24
Compound (SMILES): O=C(NC1COP(=O)(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)OC1)C1CCCCN1c1ccccc1
InChIKey: CKLLKYYFBNCGHS-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory concentration against human Microsomal triglyceride transfer protein
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 669.68, ALogP 6.59, HBA 6, HBD 2, PSA 96.97, QED 0.19
Compound (SMILES): C[C@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIKey: KPWHSOUKRWDBAT-ICSRJNTNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.48, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): CCNc1nc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cs1
InChIKey: RGNMFHPLISZYLE-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 497.57, ALogP 3.9, HBA 8, HBD 2, PSA 94.94, QED 0.39
Compound (SMILES): COc1cc2c(N3CCN(/C(=N\Cc4cc(C)on4)NC#N)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: SQQXZLDWWFORTO-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 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 547.66, ALogP 2.94, HBA 10, HBD 1, PSA 128.17, QED 0.14
Compound (SMILES): CC1CC1COc1cccc2ccc(N)nc12
InChIKey: HIZPONGXBADBFM-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 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 228.29, ALogP 2.85, HBA 3, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): CCOc1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1C(=O)NCCN(CC)CC
InChIKey: YHJKXFOFXSGYAS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 490.6, ALogP 5.59, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): Nc1ccc2cccc(OCCCNC(=O)Nc3ccc4c(c3)OCO4)c2n1
InChIKey: ZRMAXFSHDLUCCI-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 380.4, ALogP 3.14, HBA 6, HBD 3, PSA 107.73, QED 0.57
Compound (SMILES): Nc1ccc2cccc(OCCCNC(=O)Nc3cccc(Cl)c3)c2n1
InChIKey: OYPLJTKBROYZGQ-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 370.84, ALogP 4.06, HBA 4, HBD 3, PSA 89.27, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(-c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)cs2)cc1
InChIKey: WOOZSBMPDKKASI-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 544.63, ALogP 5.44, HBA 7, HBD 1, PSA 82.91, QED 0.3
Compound (SMILES): CC(C)=CCOc1cccc2ccc(N)nc12
InChIKey: MWBWYWCXMMNJOD-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 3.16, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): CC(CNC1CC1)Oc1cccc2ccc(N)nc12
InChIKey: VAZITGFPGUGHPY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 257.34, ALogP 2.34, HBA 4, HBD 2, PSA 60.17, QED 0.86
Compound (SMILES): CC(CNC1CCCC1)Oc1cccc2ccc(N)nc12
InChIKey: MVFVEPNDSHUEAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 285.39, ALogP 3.12, HBA 4, HBD 2, PSA 60.17, QED 0.89
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(C(C)=O)cc2)cc1OC
InChIKey: DARULOSHWFYGMX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 426.52, ALogP 3.61, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)nc(O)c1O
InChIKey: ZCILTNACHNCSCB-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 232.19, ALogP 1.25, HBA 5, HBD 3, PSA 103.54, QED 0.72
Compound (SMILES): CN(C)c1ccc2cccc(OC3CCN(c4ccc5c(c4)OCO5)C3)c2n1
InChIKey: HXNOTTLXXWTHSE-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 377.44, ALogP 3.69, HBA 6, HBD 0, PSA 47.06, QED 0.69
Compound (SMILES): CNc1ccc2cccc(OC3CCN(c4ccc5c(c4)OCCO5)C3)c2n1
InChIKey: ZVNSEHVHWTXQCQ-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 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 377.44, ALogP 3.71, HBA 6, HBD 1, PSA 55.85, QED 0.75
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C)o4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: OAPAVRKVRIDCGV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 538.72, ALogP 4.4, HBA 8, HBD 1, PSA 79.46, QED 0.19
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(-c5ccncc5)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: AKXNJHZVODKEML-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 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 597.79, ALogP 5.17, HBA 8, HBD 1, PSA 79.21, QED 0.16
Compound (SMILES): CCCNc1ccc2cccc(OCCCNC(=O)c3cccc(Cl)c3)c2n1
InChIKey: UNNHOBSTABRNKJ-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 397.91, ALogP 4.91, HBA 4, HBD 2, PSA 63.25, QED 0.5
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCc2ccccc2)cc1
InChIKey: JLYOJYCKWIZTAQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP1
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.47, ALogP 4.89, HBA 4, HBD 1, PSA 68.53, QED 0.47
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(Cl)cccc2Cl)nc2nc(-c3ccco3)nn12
InChIKey: VGXOASSIHCKKGD-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 459.34, ALogP 3.74, HBA 9, HBD 2, PSA 110.4, QED 0.45
Compound (SMILES): Nc1cc(NC[C@H]2CCCN2Cc2c(Cl)cccc2Cl)nc2nc(-c3ccco3)nn12
InChIKey: BHROYYXQCPDHFX-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat brain tissue was determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 458.35, ALogP 4.35, HBA 8, HBD 2, PSA 97.51, QED 0.44
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccncc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: QLHXHYVKFSCNHC-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 521.69, ALogP 4.03, HBA 8, HBD 1, PSA 79.21, QED 0.21
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(-c5ccccn5)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: INSHWQJRTYJGTH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 597.79, ALogP 5.69, HBA 8, HBD 1, PSA 79.21, QED 0.11
Compound (SMILES): Nc1cc(NC[C@H]2CCCN2Cc2ccncc2)nc2nc(-c3ccco3)nn12
InChIKey: HYCVSVYCRRKBDU-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 390.45, ALogP 2.44, HBA 9, HBD 2, PSA 110.4, QED 0.52
Compound (SMILES): CN(CCN1CCN(c2ccccc2)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: HNJBWYWHELQXHM-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.49, ALogP 1.62, HBA 10, HBD 1, PSA 104.85, QED 0.5
Compound (SMILES): C=C[C@@H]1OC(/C=C/c2ccccc2)=N[C@H]1CO
InChIKey: SBLYYHZLEQXVEB-TYDXBBDOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.28, ALogP 2.04, HBA 3, HBD 1, PSA 41.82, QED 0.8
Compound (SMILES): COc1cc2c(N3CCN(/C(=N\c4ccncc4)NC#N)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: XUEVKBGKZCRBJW-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 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 529.65, ALogP 3.17, HBA 9, HBD 1, PSA 115.03, QED 0.15
Compound (SMILES): COc1cc2c(N3CCN(/C(=N\c4ccc(-c5ccccn5)cc4)NC#N)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: MUWYDJMHRSQTKQ-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 605.75, ALogP 4.84, HBA 9, HBD 1, PSA 115.03, QED 0.09
Compound (SMILES): COc1cc2c(N3CCN(/C(=N\c4ccc(C(C)(C)C)cc4)NC#N)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: RXMVFVWZKJFTAU-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 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 584.77, ALogP 5.07, HBA 8, HBD 1, PSA 102.14, QED 0.13
Compound (SMILES): COCCOc1cccc2ccc(N)nc12
InChIKey: ISHNWRJGUKSJEK-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 218.26, ALogP 1.84, HBA 4, HBD 1, PSA 57.37, QED 0.8
Compound (SMILES): Nc1nc(NCCN2CCN(c3c(F)cc(F)cc3F)CC2)cc2nc(-c3ccco3)nn12
InChIKey: RXALMGKAHHEOOI-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 458.45, ALogP 2.62, HBA 9, HBD 2, PSA 100.75, QED 0.45