lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2ccccc2)cc1
InChIKey: LTDTVIVWGGLMSW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D4.2 stably transfected in human embryonic kidney 298 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 356.47, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(F)cc1
InChIKey: LMWKGVHGBOZNCF-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): C=C[C@@H]1OC(c2ccc(C)cc2)=N[C@H]1CO
InChIKey: OPQGJZKLYXEBJB-RYUDHWBXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 217.27, ALogP 1.69, HBA 3, HBD 1, PSA 41.82, QED 0.78
Compound (SMILES): Fc1ccc(-c2c(-c3ccnc(Oc4ccccc4)n3)nn3c2OCCC3)cc1
InChIKey: SXEOYPSKYYAKGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 388.4, ALogP 4.72, HBA 6, HBD 0, PSA 62.06, QED 0.51
Compound (SMILES): CC#CCCOc1cccc2ccc(N)nc12
InChIKey: ULQJDCAFXBRXGD-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 226.28, ALogP 2.61, HBA 3, HBD 1, PSA 48.14, QED 0.65
Compound (SMILES): CCC#CCOc1cccc2ccc(N)nc12
InChIKey: CJLKBEZZLWVICW-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 226.28, ALogP 2.61, HBA 3, HBD 1, PSA 48.14, QED 0.8
Compound (SMILES): CC(CNCC1CC1)Oc1cccc2ccc(N)nc12
InChIKey: JTXVIXJQQCNCCQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 271.36, ALogP 2.58, HBA 4, HBD 2, PSA 60.17, QED 0.85
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1cccc(-c2ccccc2)c1
InChIKey: NIPRNSKRPAQDSP-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.47, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): C=C[C@@H]1OC(c2ccc([N+](=O)[O-])cc2)=N[C@H]1CO
InChIKey: HGHDQFUGOIJFTI-QWRGUYRKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibitory activity against matrix metalloprotease-12
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.24, ALogP 1.29, HBA 5, HBD 1, PSA 84.96, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccccc1)CC2n1cncn1
InChIKey: FDEHVWXURCBTAP-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 293.33, ALogP 3.1, HBA 5, HBD 1, PSA 60.17, QED 0.79
Compound (SMILES): Fc1ccc(-c2c(-c3ccnc(Oc4ccccc4)n3)nn3c2OCC3)cc1
InChIKey: ZIFFDKDTHQKVOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.38, ALogP 4.33, HBA 6, HBD 0, PSA 62.06, QED 0.53
Compound (SMILES): CC(CNCC1CCCC1)Oc1cccc2ccc(N)nc12
InChIKey: QBBCEVTXTFXSQS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.42, ALogP 3.36, HBA 4, HBD 2, PSA 60.17, QED 0.86
Compound (SMILES): N#Cc1cccc(C(=O)NCCCOc2cccc3ccc(NCc4ccc(-c5ccc(Cl)cc5)o4)nc23)c1
InChIKey: OMAIJQDFGBYSFD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.02, ALogP 6.83, HBA 6, HBD 2, PSA 100.18, QED 0.19
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN2CCN(C)C2=O)cc1
InChIKey: MKQURHOQZHPDCJ-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 530.46, ALogP 5.66, HBA 5, HBD 1, PSA 81.92, QED 0.39
Compound (SMILES): Cc1c(-c2csc(N)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: IHJJASHAVJIZJI-SFHVURJKSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 469.52, ALogP 3.05, HBA 8, HBD 2, PSA 108.93, QED 0.45
Compound (SMILES): Cc1c(-c2csc(-c3ccc(F)cc3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: QNGXNBXGSZLROB-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 548.59, ALogP 5.27, HBA 7, HBD 1, PSA 82.91, QED 0.3
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)cc3c(CC(=O)O)cccc32)cc1
InChIKey: HSIPEEIFZHZSBZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.44, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: KBGBVBBZGMDNAA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.45, ALogP 4.84, HBA 4, HBD 1, PSA 68.53, QED 0.5
Compound (SMILES): Cc1c(-c2csc(Nc3ccccc3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: HPRZHXOYEKMMAR-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 545.62, ALogP 5.21, HBA 8, HBD 2, PSA 94.94, QED 0.28
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)c2cccc(NC3=CCC(O)CN3)c2)CC1)c1cnc2ccccc2c1
InChIKey: KLOOZQSECCCWDS-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 543.62, ALogP 3.03, HBA 7, HBD 5, PSA 143.89, QED 0.29
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccncc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: AZWMTFYZTWXQRL-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 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 535.72, ALogP 3.9, HBA 8, HBD 1, PSA 79.21, QED 0.19
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccco4)CC3)ncnc2cc1OCCN1CCCC1
InChIKey: QDNGKAIMLVVUPN-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 496.64, ALogP 3.31, HBA 8, HBD 1, PSA 79.46, QED 0.29
Compound (SMILES): Nc1cc(NC[C@H]2CCCN2Cc2ccccc2Cl)nc2nc(-c3ccco3)nn12
InChIKey: OLJHHRFEYYUGRS-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 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.91, ALogP 3.7, HBA 8, HBD 2, PSA 97.51, QED 0.49
Compound (SMILES): Cc1c(-c2csc(-c3ccccc3Cl)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: XADXSCOINDNOAE-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 565.05, ALogP 5.79, HBA 7, HBD 1, PSA 82.91, QED 0.27
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(-c5ccccn5)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: MTAIUFVQPDGDHY-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 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 597.79, ALogP 5.17, HBA 8, HBD 1, PSA 79.21, QED 0.16
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(-c5cccnc5)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: UCNSWYNASPIUFL-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 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 597.79, ALogP 5.17, HBA 8, HBD 1, PSA 79.21, QED 0.16
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccsc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: XYJRXGZCCYTGOF-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 512.71, ALogP 4.3, HBA 8, HBD 1, PSA 66.32, QED 0.29
Compound (SMILES): Nc1ccc2cccc(OCC3CC3)c2n1
InChIKey: RXOJSAHQUBFKIS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 214.27, ALogP 2.61, HBA 3, HBD 1, PSA 48.14, QED 0.85
Compound (SMILES): CCCCOc1cccc2ccc(N)nc12
InChIKey: RANHBKGFWNIVKN-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 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 216.28, ALogP 3, HBA 3, HBD 1, PSA 48.14, QED 0.8
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)cc2nc(-c3ccco3)nn12
InChIKey: LFRLPQNSZFWXSR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 440.46, ALogP 2.48, HBA 9, HBD 2, PSA 100.75, QED 0.47
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)NC3CCN(Cc4ccccc4)C3)cc2)c1
InChIKey: FVIZXTHHNZRGNE-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 371.48, ALogP 3.94, HBA 3, HBD 2, PSA 58.36, QED 0.67
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4cnc(C)cn4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: NGRDEBKWNZBWPC-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 536.71, ALogP 3.21, HBA 9, HBD 1, PSA 92.1, QED 0.26
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CNCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: ZSITWYGPKGRMKP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 447.54, ALogP 5.03, HBA 6, HBD 1, PSA 86.66, QED 0.39
Compound (SMILES): O=C(NC1COP(=O)(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)OC1)c1ccccc1-c1ccccn1
InChIKey: IIDBSGZMVFORSM-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 < 10 nM (pChEMBL 8)
Descriptors: MW 663.63, ALogP 6.9, HBA 6, HBD 2, PSA 106.62, QED 0.14
Compound (SMILES): O=C(NC1COP(=O)(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)OC1)c1ccccc1-c1nc2ccccc2s1
InChIKey: STQBDRPGXYQESP-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 719.72, ALogP 8.12, HBA 7, HBD 2, PSA 106.62, QED 0.11
Compound (SMILES): O=C(NC1COP(=O)(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)OC1)c1ccccc1N1CCOCC1
InChIKey: XMOOXKJHQWJLFY-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 671.65, ALogP 5.68, HBA 7, HBD 2, PSA 106.2, QED 0.21
Compound (SMILES): O=C(NC1COP(=O)(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)OC1)c1ccccc1-c1nc2ccccc2o1
InChIKey: YMMMGJDZLXSXLS-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 703.65, ALogP 7.65, HBA 7, HBD 2, PSA 119.76, QED 0.11
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(=O)NCCN(C)C
InChIKey: JWPBTOBINHJMIW-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 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 417.51, ALogP 3.91, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: OCLQJIUKSIDWNK-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 422.45, ALogP 4.42, HBA 3, HBD 3, PSA 73.47, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N(C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIKey: MAUUXRHCRWXUGQ-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 490.6, ALogP 5.23, HBA 5, HBD 2, PSA 83.14, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CN2CCCC2=O)cc1
InChIKey: WGQZKUDRCNZJPO-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 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 501.41, ALogP 5.87, HBA 5, HBD 1, PSA 78.68, QED 0.42
Compound (SMILES): O=C(O)CC(CCC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: QVSRFJMJPVOZSA-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.6, ALogP 4.38, HBA 6, HBD 2, PSA 100.99, QED 0.53
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(Oc3ccccc3)c2)ccc1C(=O)NCCCN1CCOCC1
InChIKey: KCKIWWYHRZPHRB-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 504.59, ALogP 4.58, HBA 6, HBD 3, PSA 101.16, QED 0.35
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2cccc(SC)c2)cc1OC
InChIKey: ZLKANHBQJZDZPF-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 430.57, ALogP 4.13, HBA 5, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc2ccccc2c1
InChIKey: MBOPYKZQVGYOJO-CLYCCHKQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 438.55, ALogP 6.64, HBA 3, HBD 1, PSA 38.05, QED 0.39
Compound (SMILES): COC(=O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: QAIMSDCSXBBWEK-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 252.25, ALogP 1.4, HBA 7, HBD 2, PSA 92.54, QED 0.78
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc1
InChIKey: FSXIPPGSTKLDSC-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.38, ALogP 6.87, HBA 4, HBD 1, PSA 58.37, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCc2ccccc2OC)cc1
InChIKey: RBBWIQSVRIEEHC-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 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 538.48, ALogP 7.54, HBA 5, HBD 1, PSA 67.6, QED 0.23
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2cncn2Cc2ccc(C#N)cc2)C(C)=O)c1
InChIKey: JRJRLAHKHIKIEQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 489.58, ALogP 5.29, HBA 6, HBD 0, PSA 94.94, QED 0.32
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1
InChIKey: HSMQBZPQSRBQMS-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 (N=1)
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 451.52, ALogP 3.21, HBA 6, HBD 2, PSA 100.99, QED 0.7
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: NIBQFPHLKYOWJP-AZUAARDMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of trypsin-activated recombinant human collagenase 1 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured after 20 mins by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.93, ALogP 2.33, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O
InChIKey: PFAGPIFFRLDBRN-PWJXVEHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for recombinant human glucocorticoid receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.44, ALogP 2.42, HBA 4, HBD 3, PSA 94.83, QED 0.65
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1cccc(O)c1
InChIKey: WPGYOKXMAPXGPW-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 404.49, ALogP 5.2, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(=O)NCCCN(C)C
InChIKey: RTCLEASSPZLXDN-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 431.54, ALogP 4.3, HBA 4, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(Oc3ccccc3)c2)ccc1C(=O)NCCCN1CCCCC1
InChIKey: LWTKYSUTMDBJSO-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.62, ALogP 5.74, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: LOJYBMUXZXMFRE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 448.53, ALogP 5.46, HBA 6, HBD 0, PSA 83.86, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN(C)C(C)=O)cc1
InChIKey: NKVCCDDWTPMTEH-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 503.43, ALogP 5.77, HBA 5, HBD 1, PSA 78.68, QED 0.4
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(C#N)cc2)cc1OC
InChIKey: JINUPRHVGIYHRQ-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 409.49, ALogP 3.28, HBA 5, HBD 3, PSA 106.49, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(SC)cc2)cc1OC
InChIKey: OGTOAPUDELAZCY-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 430.57, ALogP 4.13, HBA 5, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-IDERCBEYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): CCCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N(CC)CC)cc1
InChIKey: LEMXNVRNBKBRBC-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 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 446.38, ALogP 6.7, HBA 4, HBD 1, PSA 58.37, QED 0.42
Compound (SMILES): CN(C)CCNC(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: AJQUGUQYKMEIFI-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.48, ALogP 3.9, HBA 3, HBD 2, PSA 61.44, QED 0.65
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: YXDOSSZMBSTXNU-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.45, ALogP 4.3, HBA 4, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): O=C(O)CC(CCC1CCN(C(=O)c2cccc(NC3=CCC(O)CN3)c2)CC1)c1ccc2c(c1)OCO2
InChIKey: RRYMQSFBOJUJEI-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 521.61, ALogP 3.91, HBA 7, HBD 4, PSA 120.36, QED 0.39
Compound (SMILES): COc1ccc(/C=C/CSSC/C=C/c2ccc(OC)cc2)cc1
InChIKey: XHVWIZVRLDELBK-GGWOSOGESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 59540 nM (pChEMBL 4.21999979019165)
Descriptors: MW 358.53, ALogP 5.81, HBA 4, HBD 0, PSA 18.46, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCc2cccc3c2OCO3)cc1
InChIKey: IFCBTAYPSFBVIF-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 552.46, ALogP 7.26, HBA 6, HBD 1, PSA 76.83, QED 0.24
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIKey: HQKXUVXGDNWPRO-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.48, ALogP 4.43, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): O=C(NS(=O)(=O)C(F)(F)F)c1nc(-c2cccs2)nc(O)c1O
InChIKey: LCJZWPYCBLLWFC-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 369.3, ALogP 1.2, HBA 8, HBD 3, PSA 129.48, QED 0.74
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: YKDPBQLUFJZRDN-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 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 508.58, ALogP 2.67, HBA 7, HBD 3, PSA 130.09, QED 0.5
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(C)Cc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: DGTSSSGHGKXRIS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 461.57, ALogP 5.37, HBA 6, HBD 0, PSA 77.87, QED 0.33
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1OC
InChIKey: OWNJPWWGPKUALB-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 445.56, ALogP 4.69, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: NUJXPVZUWBELDZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 434.5, ALogP 5.07, HBA 6, HBD 0, PSA 83.86, QED 0.39
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(Oc2ccccc2)cc1
InChIKey: RAFWSQNDMVDZPJ-WTCQQWISSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 480.58, ALogP 7.28, HBA 4, HBD 1, PSA 47.28, QED 0.33
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCCO)cc1
InChIKey: OVMIYQOFRFRTAP-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 462.38, ALogP 5.67, HBA 5, HBD 2, PSA 78.6, QED 0.43
Compound (SMILES): COc1cc(NC(=O)Nc2ccccc2Oc2ccccc2)ccc1C(=O)NCCCN1CCCCC1
InChIKey: HCVLKNZCNGIOLS-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 5.74, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)C(F)(F)F)cc2)cc1OC
InChIKey: SVRSSRAQBPPPNR-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 480.49, ALogP 4.16, HBA 5, HBD 3, PSA 99.77, QED 0.44
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)Cc1ccccc1
InChIKey: SRRJVOMFCQWCTJ-XWYQMZBESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 402.51, ALogP 5.36, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: WCZIRCBKZXVRQX-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 519.65, ALogP 6.01, HBA 4, HBD 2, PSA 70.67, QED 0.3
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1
InChIKey: YHVDQBFBKGXKDA-SHTZXODSSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.37, ALogP 5.34, HBA 4, HBD 1, PSA 58.37, QED 0.68
Compound (SMILES): O=C(O)CC(CCC1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: UTZKZXUOMXIIQE-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 479.58, ALogP 3.99, HBA 6, HBD 2, PSA 100.99, QED 0.59
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)nc(C(=O)O)c1O
InChIKey: BQPTVRMWMWSCAH-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 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 300.32, ALogP 1.01, HBA 7, HBD 2, PSA 117.45, QED 0.81
Compound (SMILES): CCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N(CC)CC)cc1
InChIKey: HYJLIXWTCISMIN-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 432.35, ALogP 6.31, HBA 4, HBD 1, PSA 58.37, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCc2ccc3c(c2)OCO3)cc1
InChIKey: OVSHPDSYEPXRBJ-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 552.46, ALogP 7.26, HBA 6, HBD 1, PSA 76.83, QED 0.24
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1OC
InChIKey: CYQHDGVGYUKXFU-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 468.48, ALogP 4.31, HBA 5, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(SC(F)(F)F)cc2)cc1OC
InChIKey: JCXCWBRIOVQTLA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.54, ALogP 5.02, HBA 5, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): O=C(O)CC(CCC1CCN(C(=O)CCCNc2ccccn2)CC1)c1ccc2c(c1)OCO2
InChIKey: SNBAIHVFRNLVLR-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 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 467.57, ALogP 4.28, HBA 6, HBD 2, PSA 100.99, QED 0.48
Compound (SMILES): C=CCS[S+]([O-])CC=C
InChIKey: JDLKFOPOAOFWQN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Activation of mouse TRPA1 channel
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 162.28, ALogP 1.76, HBA 2, HBD 0, PSA 23.06, QED 0.35
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2cncn2Cc2ccc(C#N)cc2)S(C)(=O)=O)c1
InChIKey: BMKLSRFMQGRZMC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 525.63, ALogP 4.7, HBA 7, HBD 0, PSA 112.01, QED 0.3
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: JQBCZQXINWOHEL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 438.92, ALogP 5.71, HBA 5, HBD 0, PSA 74.63, QED 0.37
Compound (SMILES): Cc1ccc(C(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIKey: LFTDMBYAYYEBDL-XWYQMZBESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 402.51, ALogP 5.8, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1OC
InChIKey: IZGYVBOGCUZDNQ-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 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 461.56, ALogP 4.81, HBA 5, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: MNDYYSFCBPGDHG-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.48, ALogP 4.43, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
InChIKey: ZVYAPFNEZXCAJI-GMGVCUCCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus protease in fluorescence assay
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 681.84, ALogP 0.89, HBA 8, HBD 7, PSA 209.85, QED 0.09
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(=O)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: FSFFCZITRFQQNJ-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 548.69, ALogP 5.16, HBA 5, HBD 2, PSA 73.91, QED 0.29
Compound (SMILES): Cn1c(CNCc2cncn2Cc2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O
InChIKey: VJUPKXCPCRCWRV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyltransferase (FTase)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.95, ALogP 3.98, HBA 7, HBD 1, PSA 99.43, QED 0.44
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2C#CC(O)c2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: ZGBJQRVUJIKBSE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 444.49, ALogP 4.44, HBA 6, HBD 1, PSA 94.86, QED 0.46
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(=O)c(C#N)cn(-c3cccc(Cl)c3)c2c1
InChIKey: MXGFTUCSUMGSGO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyltransferase (FTase)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.37, ALogP 5.19, HBA 6, HBD 1, PSA 83.84, QED 0.37
Compound (SMILES): CC12CCC(=O)C=C1CCCC2C(O)c1csc2ccccc12
InChIKey: XJGJOFOQGLCOBZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for recombinant human glucocorticoid receptor
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 326.46, ALogP 5.03, HBA 3, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CCN(CC)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: MWIXTYFDENCJJN-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 460.58, ALogP 5.54, HBA 4, HBD 2, PSA 73.91, QED 0.42
Compound (SMILES): O=C(N[C@H]1CC[N@+]([O-])(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: FDUXETILSFJQIF-SJZUFTPWSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 709.73, ALogP 8.39, HBA 3, HBD 2, PSA 81.26, QED 0.08
Compound (SMILES): CCOc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: GRKGCIUUSLKRTB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.53, ALogP 5.46, HBA 6, HBD 0, PSA 83.86, QED 0.34
Compound (SMILES): CCCCCCCCC(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: MIYXVMFFDAWEGG-YZLRFICZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 424.6, ALogP 6.87, HBA 3, HBD 1, PSA 38.05, QED 0.45
Compound (SMILES): COc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: OJEHHOORWJQTJV-QFIPXVFZSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09428
Assay: Displacement of [3H]glibenclamide from COS-1 cells expressing Sulfonylurea receptor 1 (SUR-1)
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 438.57, ALogP 4.83, HBA 4, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: QWMKDONQFULFHL-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.56, ALogP 5.34, HBA 4, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2cccc(OC(F)(F)F)c2)cc1OC
InChIKey: VSRISVPSCMDVMK-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.48, ALogP 4.31, HBA 5, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(-c2noc(-c3ccc(Oc4ccccc4)cc3)n2)cc1
InChIKey: XMQNTDBQLOGXJP-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 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 456.55, ALogP 5.27, HBA 6, HBD 1, PSA 80.49, QED 0.35
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(Nc3ccccc3)c2)ccc1C(=O)NCCCN1CCCCC1
InChIKey: NTZAIBPEXMVHAW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity against human Melanin-concentrating hormone receptor 2 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 5.69, HBA 5, HBD 4, PSA 94.73, QED 0.27
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2CCOCC2)cc1
InChIKey: GFOTXOBTTSHXLY-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 516.47, ALogP 7.11, HBA 5, HBD 1, PSA 67.6, QED 0.33