lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CC[C@@H](NCc2ccc3c(c2)Cc2c(-c4ccc5cc(O)ccc5c4)n[nH]c2-3)CC1
InChIKey: WXOUUHFONNXGKO-LBEPJEHYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.56, ALogP 6.18, HBA 3, HBD 3, PSA 60.94, QED 0.32
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccoc4)cc23)c1)Nc1ccccc1Oc1ccccc1
InChIKey: WPCAMMJNSYIKTA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 486.53, ALogP 7.93, HBA 4, HBD 3, PSA 92.18, QED 0.22
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5OCc5ccccc5)c4)c3c2)c1
InChIKey: AFKZEIRPJTZMPR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 581.68, ALogP 7.82, HBA 4, HBD 3, PSA 99.35, QED 0.17
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cccc(Oc6ccccc6)c5)c4)c3c2)c1
InChIKey: GSJTVZQBMSRLKT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 567.65, ALogP 8.04, HBA 4, HBD 3, PSA 99.35, QED 0.18
Compound (SMILES): COC(=O)c1cc2ccccc2c(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c1O
InChIKey: FMXREEKDQBMUDT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.35, ALogP 2.78, HBA 6, HBD 3, PSA 141.44, QED 0.44
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2N2CCC(O)C2)cn1
InChIKey: DJKQLDAFKZSMDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.79, ALogP 2.22, HBA 6, HBD 3, PSA 114.17, QED 0.77
Compound (SMILES): CCN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1
InChIKey: QEIUUWQTMLQILI-PIIMJCKOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity to GlyT1
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 422.45, ALogP 3.16, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1
InChIKey: AZPNIOXCMXPLKP-FVQHAEBGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity to GlyT1
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 408.42, ALogP 2.77, HBA 5, HBD 0, PSA 50.6, QED 0.74
Compound (SMILES): CCCCCN1C(=O)C(=O)N(C(C)=O)C(Cc2ccc(N(C(=O)C(=O)O)c3ccccc3C(=O)O)c(CC)c2)C1=O
InChIKey: GUMKHVWNGOTGBM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 565.58, ALogP 2.54, HBA 7, HBD 2, PSA 169.67, QED 0.25
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccccc1
InChIKey: ZKTZVPARPDWOAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 172.23, ALogP 2.69, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CC[C@@H](C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIKey: YUZALEJJOXEEJU-FRPAHBMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 526.7, ALogP 3.07, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN[C@H](C)CC)cc13)N(C)S(=O)(=O)CC2
InChIKey: WSZHJFHSCUWOJZ-YZXAJQSBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 526.7, ALogP 3.07, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cn(C)cn1
InChIKey: KYLOBHXXQOZRKK-FICVDOATSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity to GlyT1
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 376.86, ALogP 2.66, HBA 4, HBD 0, PSA 41.37, QED 0.81
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C=C2CCN(Cc3ccccc3)CC2)cc1)c1ccc(Br)cc1
InChIKey: DAWKIVTZURXEJP-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 2584 nM (pChEMBL 5.590000152587891)
Descriptors: MW 489.46, ALogP 6.62, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C=C2CCN(CC3CCCCC3)CC2)cc1)c1ccc(Br)cc1
InChIKey: CGXGDXSXRVZGLN-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 36588 nM (pChEMBL 4.440000057220459)
Descriptors: MW 495.51, ALogP 7, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCCO
InChIKey: FLVRXNHTOYSRDA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 507.5, ALogP 1.44, HBA 6, HBD 5, PSA 173.34, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)cc1)NO
InChIKey: GBZPSEMNRBQROD-XCVCLJGOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 273.72, ALogP 3.53, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: QHYJAWUVFKMSLX-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.54, ALogP 3.15, HBA 6, HBD 4, PSA 100.05, QED 0.32
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(OC)c3ccccc23)c2ccccc21
InChIKey: UBMPKJKGUQDHRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 371.48, ALogP 6.22, HBA 3, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): N=C(N)c1ccc2cc(Nc3ncccn3)ccc2c1
InChIKey: RKQGQRRTDLYBGV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 263.3, ALogP 2.66, HBA 4, HBD 3, PSA 87.68, QED 0.5
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](N)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: LLXKGEZATBEMEI-UQKRIMTDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 383.48, ALogP 1.05, HBA 5, HBD 4, PSA 125.3, QED 0.45
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(I)cc1
InChIKey: JTLLRYVMISHCKH-MUUNZHRXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 610.54, ALogP 6.75, HBA 4, HBD 1, PSA 50.8, QED 0.27
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](NC(=O)CCC(=O)O)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: WVLFDKVQERNIRE-NTISSMGPSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 483.55, ALogP 1.08, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3cc(OC)ccc23)c2ccccc21
InChIKey: JCOOBICVPDFZNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 44.06 nM (pChEMBL 7.360000133514404)
Descriptors: MW 371.48, ALogP 6.22, HBA 3, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NCC(=O)O)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: GKVRFPIMLJRSQS-XFULWGLBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.51, ALogP 0.77, HBA 6, HBD 5, PSA 148.61, QED 0.3
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)CN1C(=O)[C@@H](N)CSc2ccccc21.O=C(O)C(F)(F)F
InChIKey: WZIRUZUPVPLMNC-ZOWNYOTGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a by spectrophotometry
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 371.47, ALogP 1.05, HBA 6, HBD 3, PSA 114.34, QED 0.74
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4nccnc4c3)CC2)cc1)c1ccc(I)cc1
InChIKey: TYFIQDMWORPTGU-MUUNZHRXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 604.54, ALogP 6.57, HBA 4, HBD 1, PSA 58.12, QED 0.23
Compound (SMILES): N=C(N)c1ccc2cccc(NC(=O)OCc3ccccc3)c2c1
InChIKey: IJOJCFLJMPZTKK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.36, ALogP 3.87, HBA 3, HBD 3, PSA 88.2, QED 0.5
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)CN1C(=O)[C@H](NCC(=O)O)CSc2ccccc21.O=C(O)C(F)(F)F
InChIKey: HLUHXCZKDUTMMH-PFEQFJNWSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 429.5, ALogP 0.77, HBA 7, HBD 4, PSA 137.65, QED 0.51
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)CCN1C(=O)[C@H](NCC(=O)O)CSc2ccccc21.O=C(O)C(F)(F)F
InChIKey: KEXYRVDTHREUPE-XFULWGLBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 443.53, ALogP 1.16, HBA 7, HBD 4, PSA 137.65, QED 0.48
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: LJBFHNYCONZNGW-ZMBIFBSDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 581.68, ALogP 1.91, HBA 7, HBD 5, PSA 182.75, QED 0.18
Compound (SMILES): COC1CCC/C1=C\c1ccc(Cl)cc1
InChIKey: HTHFNFRVDYWDQC-PKNBQFBNSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 222.72, ALogP 3.92, HBA 1, HBD 0, PSA 9.23, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(CCCC)c3ccccc23)c2ccccc21
InChIKey: QMGRHEZANABNDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 14.03 nM (pChEMBL 7.849999904632568)
Descriptors: MW 397.56, ALogP 7.56, HBA 2, HBD 0, PSA 22, QED 0.21
Compound (SMILES): Cc1ccc(CN2CCc3cc(NC(=O)c4ccc5cc(C(=N)N)ccc5c4)ccc3C2)cc1
InChIKey: XSSKQWKKJUDYTG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 448.57, ALogP 5.24, HBA 3, HBD 3, PSA 82.21, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(CC(=O)O)ccc32)cc1.O=C(O)C(F)(F)F
InChIKey: OPNCNBHSHDQINM-VZYDHVRKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 595.7, ALogP 1.84, HBA 7, HBD 5, PSA 182.75, QED 0.16
Compound (SMILES): CS(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(-c2ccccc2)cc1
InChIKey: DBNKUVNDIMWAQJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 389.52, ALogP 4.15, HBA 3, HBD 1, PSA 74.68, QED 0.59
Compound (SMILES): N=C(N)c1ccc2cc(C3OC3c3ccccc3)ccc2c1
InChIKey: RZYGGGSOUBZFKW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.35, ALogP 3.94, HBA 2, HBD 2, PSA 62.4, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: YUHXGDPKYPIVGM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 465.62, ALogP 5.39, HBA 3, HBD 1, PSA 74.68, QED 0.46
Compound (SMILES): COc1ccc2c(OCCCCOc3ccccc3)c3ccoc3nc2c1OC
InChIKey: MWPMJZQHHOTYET-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.44, ALogP 5.24, HBA 6, HBD 0, PSA 62.95, QED 0.36
Compound (SMILES): C[N+](C)(C)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O.[I-]
InChIKey: IMGVCSBBBFXMLX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 374.46, ALogP 3.27, HBA 3, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): O=c1ccoc2cc3occc3c(OCCCCOc3ccccc3)c12
InChIKey: SISLNMPYYYCLEE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.45
Compound (SMILES): Cc1cc(=O)c2c(OCCCCOc3ccccc3)c3c(cc2o1)OCO3
InChIKey: DDDPYKIGDUBDBW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.39, ALogP 4.07, HBA 6, HBD 0, PSA 67.13, QED 0.59
Compound (SMILES): Cc1cc(=O)c2c(OCCCCOc3ccccc3)c3ccc(=O)oc3cc2o1
InChIKey: RNKNLBUICUHGTK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.41, ALogP 4.45, HBA 6, HBD 0, PSA 78.88, QED 0.26
Compound (SMILES): Cc1cc(O)c(C23CC4CC(CC(C4)C2)C3)cc1-c1ccc2cc(C(=O)O)ccc2c1Cl
InChIKey: SYUOCBXUKIKKCJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 446.97, ALogP 7.34, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CC[N+](C)(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13.[I-]
InChIKey: WUXJLCUBICWNSJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 388.49, ALogP 4.26, HBA 3, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): c1ccc(OCCCCOc2c3ccccc3nc3occc23)cc1
InChIKey: DKDNWAWLAKSAGM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.39, ALogP 5.22, HBA 4, HBD 0, PSA 44.49, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc(Nc3cccc(C(N)=O)c3)c3ccccc3n2)n1
InChIKey: GTNLXSLOAUBPKE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 355.4, ALogP 3.84, HBA 5, HBD 2, PSA 93.79, QED 0.58
Compound (SMILES): N=C(N)c1ccc2cc(NC(=O)Nc3ccccc3)ccc2c1
InChIKey: JSKAQIFORULOPI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 304.35, ALogP 3.77, HBA 2, HBD 4, PSA 91, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3)c3sccc3n2)n1
InChIKey: WNARUZYWHVAKOP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 319.39, ALogP 4.2, HBA 6, HBD 1, PSA 63.59, QED 0.61
Compound (SMILES): CC(NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccccc1
InChIKey: FILSLSBYZHHHLD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 4135 nM (pChEMBL 5.380000114440918)
Descriptors: MW 456.59, ALogP 5.36, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: IYDOWMFSECKFHS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 9332 nM (pChEMBL 5.03000020980835)
Descriptors: MW 456.59, ALogP 5.11, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): Cn1cc(-c2cc(-c3nc4ccccc4[nH]3)c(=O)[nH]n2)ccc1=O
InChIKey: OCVXDCHREWCPLD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.32, ALogP 1.68, HBA 5, HBD 2, PSA 96.43, QED 0.59
Compound (SMILES): Cc1cc2c(C(=O)NCC3CCCCC3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC3CCCCC3)c(O)c(O)cc2c1O
InChIKey: OQQWENIODLCZHS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by isothermal titration calorimetry assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 656.78, ALogP 7.13, HBA 8, HBD 8, PSA 179.58, QED 0.1
Compound (SMILES): CN(C(=S)Nc1sccc1C(=O)O)C1CCCCC1
InChIKey: MNLJTQOGIGSVKR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.43, ALogP 3.41, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3cccnc3)n2)cc1
InChIKey: GBXVVXZXFOFHSU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 431.53, ALogP 4.81, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1csc2ccccc12
InChIKey: QQLFJKPTAVDLCF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 477.57, ALogP 3.79, HBA 7, HBD 3, PSA 133.1, QED 0.34
Compound (SMILES): COc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: IJOLYFZBLJPKPI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.43, ALogP 4.95, HBA 5, HBD 2, PSA 82.17, QED 0.44
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: DBIRHIDQCYQDSK-FPVLXLKQSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Alkaline Phosphatase Assay: C3H10T1/2 cells were plated in 96 wells with a density of 8×103 cells/well. Cells were grown to confluence (72 hrs). After sonic Hedgehog (250 ng/ml), and/or compound treatment, the cells were lysed in 110 μL of lysis buffer (50 mm Tris ph 7.4, 0.1% tritonx100), plates were sonicated and lysates spun through 0.2 μm PVDF plates (Corning). 40 μL of lysates was assayed for AP activity in alkaline buffer solution (Sigma) containing 1 mg/ml p-Nitrophenyl Phosphate. After incubating for 30 min at 37° C., the plates were read on an Envision plate reader at 405 nm. Total protein was quantified with a BCA protein assay kit from Pierce according to manufacturer's instructions.
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 425.66, ALogP 5.68, HBA 3, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)NCN2C[C@H]1COP(=O)(O)CO1
InChIKey: KKWHQBVJXYTUHZ-YFKPBYRVSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.21, ALogP -0.9, HBA 8, HBD 4, PSA 142.8, QED 0.51
Compound (SMILES): CC[C@@](C)(Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: PPABEUFJNVWETL-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.97, ALogP 7.41, HBA 5, HBD 1, PSA 77.76, QED 0.22
Compound (SMILES): CC(=O)c1cccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)c1
InChIKey: PLMACRZMDZRVLD-CTNGQTDRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 320.44, ALogP 3.7, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccc(Br)cc4)cc3)[C@H]2C1
InChIKey: CORVHUIUUFFPND-APWZRJJASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 357.3, ALogP 4.26, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)NCN2CC(CF)OCP(=O)(O)O
InChIKey: AICLCLQIJAKRBW-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT at pH 8.5 by spectrophotometric assay
Measurement: Ki = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 323.22, ALogP -0.97, HBA 7, HBD 5, PSA 153.8, QED 0.42
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3OCC(=O)N(C)C)c2n1
InChIKey: SHPKVGJGNOJYJX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 465.94, ALogP 4.04, HBA 7, HBD 0, PSA 82.37, QED 0.41
Compound (SMILES): Cc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)c1
InChIKey: NRCBXZPRZSUGCI-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 331.85, ALogP 4.54, HBA 4, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CNc1ncnc2c1ncn2/C=C/c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C
InChIKey: BZGNECUWAFBECM-CMDGGOBGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 452.44, ALogP 5.08, HBA 6, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1F
InChIKey: KSDBWRGNYBMBEZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of mitotic kinesin Eg5 (unknown origin)
Measurement: IC50 = 458.8 nM (pChEMBL 6.340000152587891)
Descriptors: MW 459.4, ALogP 5.69, HBA 5, HBD 2, PSA 76.38, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: QWFLSDYHEXUFAM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.49, ALogP 4.28, HBA 7, HBD 2, PSA 116.31, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1S(C)(=O)=O
InChIKey: SUQWCANQHRRQKR-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of PDGF-BB-stimulated Rac1 activity in human aortic smooth muscle cells assessed as reduction of Rac1GTP level after 4 hrs by G-LISA
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 414.48, ALogP 3.83, HBA 6, HBD 1, PSA 98.5, QED 0.66
Compound (SMILES): O=C(CNc1ccc(F)c([N+](=O)[O-])c1)Nc1ccc(N2CCOCC2)cc1
InChIKey: GSICPYQETVXLMG-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of PDGF-BB-stimulated Rac1 activity in human aortic smooth muscle cells assessed as reduction of Rac1GTP level after 4 hrs by G-LISA
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 374.37, ALogP 2.62, HBA 6, HBD 2, PSA 96.74, QED 0.6
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5
InChIKey: RLYPONLPAHPYMG-UWHLTILDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 401.58
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: OGOBKCJNTZENRZ-MDZDMXLPSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 493.49, ALogP 6, HBA 6, HBD 3, PSA 96.76, QED 0.31
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: VSOXNKKUQGJVEA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 284.34, ALogP 3.96, HBA 5, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: SLJUBZLCUKKJLU-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 138000 nM (pChEMBL 3.859999895095825)
Descriptors: MW 300.34, ALogP 3.67, HBA 6, HBD 4, PSA 85.61, QED 0.55
Compound (SMILES): Oc1cccc(Nc2nc(-c3ccc(O)cc3O)cs2)c1
InChIKey: CSOLXRPVBIYKBS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 300.34, ALogP 3.67, HBA 6, HBD 4, PSA 85.61, QED 0.59
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1ccccn1
InChIKey: HKZVOVXCSIZDAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  3070 nM (pChEMBL 5.513000011444092)
Descriptors: MW 282.22, ALogP 3.23, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1cc(Cl)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1F
InChIKey: FSHMEVWJCYSWOK-MRVPVSSYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 372.23, ALogP 4.41, HBA 5, HBD 1, PSA 56.15, QED 0.84
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)OC(C)(C)C)cc3)nc3ccccc23)n[nH]1
InChIKey: VAKWGLDYQAWDPS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.55, ALogP 5.9, HBA 7, HBD 3, PSA 104.82, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccn1
InChIKey: SUYUTNCKIOLMAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Selectivity at mGluR5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  1240 nM (pChEMBL 5.9070000648498535)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccn1
InChIKey: IPJHLASKULRGRM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  1710 nM (pChEMBL 5.767000198364258)
Descriptors: MW 300.67, ALogP 4.01, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: AASSITCVMHLTIO-MDZDMXLPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 457.54, ALogP 4.87, HBA 8, HBD 2, PSA 110.76, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2C)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: RPZKBXDJFLRVCM-ZHACJKMWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 470.58, ALogP 4.62, HBA 8, HBD 2, PSA 102.55, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: PPHMKXKASWTCSZ-VQHVLOKHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 479.47, ALogP 5, HBA 7, HBD 2, PSA 97.62, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2ccccc2o1
InChIKey: NEWFUOFHOLXMKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 4.99, HBA 2, HBD 1, PSA 42.24, QED 0.72
Compound (SMILES): NC(=O)c1ccc2nc(Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3C(F)(F)F)c2c1
InChIKey: VIZMDIDAEPKWLB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 489.48, ALogP 3.59, HBA 6, HBD 3, PSA 133.1, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: YZDWAOGOUUARLO-VOTSOKGWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 563.58, ALogP 5.44, HBA 8, HBD 2, PSA 97.2, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: IFMHGMRWRFDDFU-BQYQJAHWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 576.63, ALogP 5.36, HBA 8, HBD 2, PSA 91.21, QED 0.31
Compound (SMILES): Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: JWBRZKPADMMQTN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 208.24, ALogP 1.8, HBA 5, HBD 3, PSA 79.37, QED 0.67
Compound (SMILES): O=C(N1CCC2(CCCCC2)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: UOBYXIKHZYUUHD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 317.86, ALogP 4.55, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccsc1
InChIKey: GKCPOBNJSNOQEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  9230 nM (pChEMBL 5.034999847412109)
Descriptors: MW 272.16, ALogP 4.31, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)C1CCCCC1
InChIKey: QNLPPYRKEBGGHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.18, ALogP 4.51, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COCC(COC)n1cc(Cl)nc(Nc2c(C)cc(C)cc2C)c1=O
InChIKey: GLWMICMMPDZWDR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.86, ALogP 3.4, HBA 6, HBD 1, PSA 65.38, QED 0.81
Compound (SMILES): NC(N)=N/N=C1\C(=O)Nc2ccccc21
InChIKey: OQLWRGUXLSZBEX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 203.21, ALogP -0.38, HBA 3, HBD 3, PSA 105.86, QED 0.33
Compound (SMILES): CCc1c(C)sc(NC(=S)NCc2ccccn2)c1C(=O)OC
InChIKey: ZZDOENFKIOJDJR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.48, ALogP 3.29, HBA 5, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): CCCC(C(=O)c1ccc(N=[N+]=[N-])c(I)c1)N1CCCC1
InChIKey: VBBBMMYVACZXLQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human dopamine transporter expressed in mouse N2A cells by scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.25, ALogP 4.68, HBA 3, HBD 0, PSA 69.07, QED 0.23
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCC2(CCCCC2)C1
InChIKey: DUGMOKILUJGTPV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli by HTRF assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 275.37, ALogP 3.55, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)c2ccco2)ccc1Br
InChIKey: CTVURADERWLPDV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.12, ALogP 3.6, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccco1
InChIKey: GXPIOIIKCASZKA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 221.64, ALogP 3.19, HBA 2, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cccc(C(=O)O)c2)cc1
InChIKey: VAJBRNPCWIAPHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 334.4, ALogP 1.36, HBA 4, HBD 3, PSA 109.49, QED 0.66
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)N(C)S(=O)(=O)C2
InChIKey: BIFXFADRRVXKMW-LMSSTIIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 576.72, ALogP 3.44, HBA 7, HBD 3, PSA 112.9, QED 0.25
Compound (SMILES): N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCCc1ccc(I)cc1
InChIKey: WUSDKYZDJQIATC-LEWIYUGNSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 501.49, ALogP 5.75, HBA 3, HBD 3, PSA 66.48, QED 0.14
Compound (SMILES): CC[C@@H](Nc1c(Nc2cc(C)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIKey: FUPGNVXSBWHKCE-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 413.5, ALogP 3.37, HBA 7, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN(C)C)cc1Cl
InChIKey: HJHRRHSCQOCGQG-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1-mediated mitosis in human HeLaS3 cells after 18 hrs
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 454.98, ALogP 5.02, HBA 6, HBD 1, PSA 72.86, QED 0.43
Compound (SMILES): O=C(CC(S)C(F)(F)F)NC(Cc1ccc(F)cc1)C(=O)O
InChIKey: PGJZLTNQRTXDPB-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Sus scrofa
UniProt: P19621
Assay: Inhibition of pig kidney NEP by fluorimetry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 339.31, ALogP 2.19, HBA 3, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)cc1
InChIKey: VHGJVDSEBQVHRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 425.41, ALogP 4.32, HBA 5, HBD 1, PSA 71.95, QED 0.62
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(n4cccn4)CC3)nc3ccccc32)cc1
InChIKey: SDEZSIUXMXPOCO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 375.45, ALogP 4.26, HBA 5, HBD 0, PSA 38.88, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1Cl
InChIKey: ULCNSCGRRQQMIS-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1-mediated mitosis in human HeLaS3 cells after 18 hrs
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 483.04, ALogP 5.84, HBA 6, HBD 2, PSA 81.65, QED 0.35
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)c2)CC1
InChIKey: UHRWKFKLZOXNKL-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.52, ALogP 2.33, HBA 6, HBD 2, PSA 116.25, QED 0.58
Compound (SMILES): CCCN(C(=O)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)C1CCCCCC1
InChIKey: JQJJNQAWLYPCQI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.04, ALogP 5.39, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(C(F)(F)F)c4)cc13)OS(=O)(=O)CC2
InChIKey: FYARDFZESROLIJ-RRPNLBNLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 615.67, ALogP 4.44, HBA 7, HBD 3, PSA 109.66, QED 0.23
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc13)OS(=O)(=O)CC2
InChIKey: GLABHUZSEHKTBW-XZOQPEGZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 497.62, ALogP 2.38, HBA 7, HBD 3, PSA 109.66, QED 0.39
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)C(C)(C)C
InChIKey: IQNOGQGSOHNMCL-SECBINFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.34, ALogP 2.27, HBA 5, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)c1
InChIKey: QNNYNPKEEYHFQJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in mouse NIH-3T3 cells treated 2 hrs prior to IGF1 challenge by DELFIA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 567.65, ALogP 8.04, HBA 4, HBD 3, PSA 99.35, QED 0.18
Compound (SMILES): NC(C(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1
InChIKey: VQTDLKUNWPJQBR-OWJIYDKWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.52, ALogP 2.6, HBA 6, HBD 5, PSA 116.84, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: VQBWWRUMDKMYBR-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.95, ALogP 3.8, HBA 5, HBD 4, PSA 90.82, QED 0.33
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(OC)c3ccccc23)c2ccccc21
InChIKey: KQDSWZCINCRXPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 97.05 nM (pChEMBL 7.010000228881836)
Descriptors: MW 357.45, ALogP 5.75, HBA 3, HBD 0, PSA 31.23, QED 0.43
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(OC)c3ccccc23)c2ccccc21
InChIKey: CNTCHEBQQFICNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 1.901 nM (pChEMBL 8.720000267028809)
Descriptors: MW 385.51, ALogP 6.53, HBA 3, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2)cc1)NO
InChIKey: BAVCWBNKXZAMDE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 257.29, ALogP 2.5, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: AQLXCWUWNRWFSB-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.54, ALogP 3.15, HBA 6, HBD 4, PSA 100.05, QED 0.32