lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(N)=O)c2ccc3ccccc3c21
InChIKey: LXIIZUXXHZFFKQ-IYTFMMMVSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1267.44
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(N)=O)c3ccc4ccccc4c3C2(C)C)=[N+](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(N)=O)c2ccc3ccccc3c21
InChIKey: UFEFOGNPPROIQU-SESQYOPQSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1923.11
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OCCCS(C)(=O)=O)c(C)c34)ccc2[nH]1
InChIKey: DZEADOQXGYJGID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.48, ALogP 3.57, HBA 7, HBD 1, PSA 98.58, QED 0.45
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OCCN5CC[C@H](O)C5)c(C)c34)ccc2[nH]1
InChIKey: QGLWIDUCGVENCV-HNNXBMFYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 425.46, ALogP 3.2, HBA 7, HBD 2, PSA 87.91, QED 0.49
Compound (SMILES): c1nc(CCCCCNC2CCCCC2)c[nH]1
InChIKey: XFSHNAXXKOSENG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 235.38, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): c1nc(CCCCCNC2CCCCCC2)c[nH]1
InChIKey: XUIQQBLOOOYXMH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 249.4, ALogP 3.43, HBA 2, HBD 2, PSA 40.71, QED 0.57
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-NSHDSACASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Clc1ccc(CNCCCCCc2c[nH]cn2)cc1
InChIKey: BJZMQYYHQDWJRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 277.8, ALogP 3.57, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): CN(C)CCCCCc1c[nH]cn1
InChIKey: MVHBNHUOEFGIBK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 181.28, ALogP 1.68, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): CCN(CC)CCCCCc1c[nH]cn1
InChIKey: XOTVIUDNDAPPIB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 209.34, ALogP 2.46, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): CC(C)CNCCCCCc1c[nH]cn1
InChIKey: VOXJNIGKOFAGBU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 209.34, ALogP 2.37, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): COC[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
InChIKey: HXSAWRBPCYILHG-CYBMUJFWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.41, ALogP 3.14, HBA 7, HBD 2, PSA 93.9, QED 0.5
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
InChIKey: WEANTTRJQXQJOS-YMVVMYQSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.99, ALogP 5.4, HBA 3, HBD 1, PSA 59.37, QED 0.62
Compound (SMILES): CNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: FXWMVEMJYSQJEZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach
Measurement: Kd = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 498.59, ALogP 4.37, HBA 6, HBD 2, PSA 107, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)c2cc1OC
InChIKey: JAXRQZOMEYHMHJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR alpha phosphorylation in G292 cell
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.97, ALogP 5.82, HBA 6, HBD 2, PSA 81.71, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)c4ccccc4C)cc3)c2cc1OC
InChIKey: LQEFORQTPQKHOT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR alpha phosphorylation in G292 cell by transactivation enzyme assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 457.49, ALogP 5.31, HBA 6, HBD 2, PSA 98.78, QED 0.41
Compound (SMILES): c1nc(CCCCCN2CCCC2)c[nH]1
InChIKey: WPDUKOOPOVGUGG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 207.32, ALogP 2.22, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
InChIKey: OSEWYJWQLIPRDD-LXRCUPKFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.99, ALogP 4.37, HBA 4, HBD 2, PSA 79.6, QED 0.64
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cc1
InChIKey: VIZPQPBPYLOQMH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 270.24, ALogP 1.5, HBA 6, HBD 3, PSA 95.58, QED 0.62
Compound (SMILES): CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: QNQZBKQEIFTHFZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [111In]DTPA-Glu-Gly-[Tyr27(SO3H)]-CCK8 from human CCK1 receptor in A431 cells
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 461.39, ALogP 4.01, HBA 4, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(O)CCO
InChIKey: GSKSTUBDYCGHNA-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in COS cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 363.54, ALogP 5.34, HBA 3, HBD 2, PSA 60.77, QED 0.17
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC4CCCCC4)cc3)c2cc1OC
InChIKey: KVBWCMRDDFWCKD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR alpha phosphorylation in G292 cell
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.5, ALogP 5.5, HBA 5, HBD 2, PSA 81.71, QED 0.55
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2CCCc2ccccc2)C[C@@H](O)C[C@@H]1O
InChIKey: JOEKJFCNQQZWMQ-JSXBBLNNSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity assessed by differentiation of 1,25-D3-induced HL60 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 561.81, ALogP 6.14, HBA 4, HBD 3, PSA 81, QED 0.36
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)NC4CCCCC4)cc3)c2cc1OC
InChIKey: ROYLPDZGPLFQSV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR alpha phosphorylation in G292 cell
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.49, ALogP 4.89, HBA 6, HBD 2, PSA 94.6, QED 0.59
Compound (SMILES): Cc1cc(C)c(C(=O)NC(CCN(C)C)c2ccc(Cl)cc2)cc1C
InChIKey: RIHQERSJRHVRIQ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 358.91, ALogP 4.69, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCNCCCCc1c[nH]cn1
InChIKey: KIDYDIXDUYDRBZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 167.26, ALogP 1.34, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): CCCNCCCCc1c[nH]cn1
InChIKey: HYPICKIQGZNVCT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 181.28, ALogP 1.73, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): CC(C)NCCCCc1c[nH]cn1
InChIKey: UOBXGIKOILQPJJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 181.28, ALogP 1.73, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
InChIKey: MPNTZIOEROTOBG-WOEHHYBBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 542.1, ALogP 5.03, HBA 4, HBD 2, PSA 67.92, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)(O)O
InChIKey: PTUOLCYCLNKZCZ-WVFJPOPASA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 PPIase Activity by protease free PPIase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1376.56
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: PTUOLCYCLNKZCZ-ADNHQWDCSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 PPIase Activity by protease free PPIase assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1376.56
Compound (SMILES): CC(C)(C)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1
InChIKey: UWUHIIATKSAGCH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 341.4, ALogP 4.98, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(NS(C)(=O)=O)c4)C[C@H]23)CC1
InChIKey: PJOFDORDRUWYLO-KODFZCBSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 578.15, ALogP 4.44, HBA 5, HBD 2, PSA 84.99, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: FYFOJUSNDFLZLR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach
Measurement: Kd = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 518.61, ALogP 5.17, HBA 5, HBD 2, PSA 119.38, QED 0.52
Compound (SMILES): O=C(NCc1cc[nH]c1)C(=O)c1c[nH]c2ccccc12
InChIKey: HMLFXFWQYVVRLV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha1 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 267.29, ALogP 2, HBA 2, HBD 3, PSA 77.75, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)N1N=C(c2cc(F)ccc2F)CC1c1ccccc1
InChIKey: JQAYLIPNUJFLNN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 342.39, ALogP 4.69, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIKey: WFFMEXQHWXEKBV-SFHVURJKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 328.36, ALogP 4.09, HBA 1, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccc(S(C)(=O)=O)cc4)C[C@H]23)CC1
InChIKey: GADPOBKQVALWOX-KODFZCBSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 563.14, ALogP 4.47, HBA 5, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CN(C)CCC(OC(=O)Nc1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIKey: GXQJQNWMBOMTME-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 382.89, ALogP 5.73, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CN(C)CCC(OC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: NBEAQJZBEVDDEU-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 424.93, ALogP 6.37, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@H]1c1ccccc1
InChIKey: WFFMEXQHWXEKBV-GOSISDBHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.36, ALogP 4.09, HBA 1, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(F)cc4)C[C@H]23)CC1
InChIKey: BDOAKUCQOMBQGQ-DFZDUAMZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.59, ALogP 5.58, HBA 3, HBD 1, PSA 38.82, QED 0.47
Compound (SMILES): Cc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
InChIKey: XXDNNAGREZBRMJ-KODFZCBSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 499.07, ALogP 5.38, HBA 3, HBD 1, PSA 38.82, QED 0.56
Compound (SMILES): CN(C)CCC(OC(=O)NCc1ccccc1)c1ccc(Cl)cc1
InChIKey: YKCCSDJOKJMGIK-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 346.86, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccsc4)C[C@H]23)CC1
InChIKey: GWFKATTZFMEJMS-QFZRFWILSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.08, ALogP 5.13, HBA 4, HBD 1, PSA 38.82, QED 0.58
Compound (SMILES): N#Cc1ccc([C@]23CC[C@@H](N(CCCN4CCNCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)cc1
InChIKey: DQAUVQWGUDFZKV-DFZDUAMZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.58, ALogP 4.97, HBA 4, HBD 2, PSA 71.4, QED 0.5
Compound (SMILES): Cc1cc(C)c(C(=O)OC(CCN(C)C)c2ccc(Cl)cc2)cc1C
InChIKey: PRHCORHYTJWCNC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 359.9, ALogP 5.12, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)OC(CCN(C)C)c2ccc(Cl)cc2)cc1
InChIKey: VDEDWPDDQONWTN-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 331.84, ALogP 4.5, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: GXZXQTARIHFJCZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 427.46, ALogP 3.85, HBA 3, HBD 4, PSA 111.29, QED 0.36
Compound (SMILES): CC(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(=O)O
InChIKey: GNVBTLURHXQVAD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [111In]DTPA-Glu-Gly-[Tyr27(SO3H)]-CCK8 from human CCK1 receptor in A431 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.36, ALogP 2.62, HBA 3, HBD 4, PSA 111.29, QED 0.57
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)ONCCO
InChIKey: XNXCXJJVMFVWDO-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in COS cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 363.54, ALogP 5.17, HBA 4, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): COC(=O)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: OWNLAEXAPHTKPH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 356.39, ALogP 3.99, HBA 5, HBD 1, PSA 80.76, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: XLPVMIMUZDJMFZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 323.36, ALogP 4.07, HBA 4, HBD 1, PSA 78.25, QED 0.62
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(OCCC4CCCCC4)cc3)c2)nc1
InChIKey: VEZHTNSQYUPFQJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 424.55, ALogP 6.55, HBA 4, HBD 1, PSA 63.69, QED 0.37
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NCCC4CCCCC4)cc3)c2cc1OC
InChIKey: UYKAWFPHLALKPV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR alpha phosphorylation in G292 cell
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.55, ALogP 6.14, HBA 5, HBD 2, PSA 81.71, QED 0.43
Compound (SMILES): Cc1cccc(C(=O)NC(CCN(C)C)c2ccc(Cl)cc2)c1C
InChIKey: MAILCUQIIANVIO-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 344.89, ALogP 4.38, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(NCc1ccc[nH]1)C(=O)c1c[nH]c2ccccc12
InChIKey: XIFYGTDYRHBEGC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha1 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 267.29, ALogP 2, HBA 2, HBD 3, PSA 77.75, QED 0.5
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccccc1
InChIKey: VQPPCWQBNXUGJV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 313.36, ALogP 4.48, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)NCCC4CCCCC4)cc3)c2cc1OC
InChIKey: TXVYIABBXQJFTG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR alpha phosphorylation in G292 cell
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.54, ALogP 5.53, HBA 6, HBD 2, PSA 94.6, QED 0.47
Compound (SMILES): COc1cccc(C(=O)NC(CCN(C)C)c2ccc(Cl)cc2)c1C
InChIKey: GPINFPMRDYFGDG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 360.89, ALogP 4.08, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Cc1c(Cl)cccc1C(=O)NC(CCN(C)C)c1ccc(Cl)cc1
InChIKey: HJQMMBXVBUXCGC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 365.3, ALogP 4.72, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccccc4)C[C@H]23)CC1
InChIKey: OTUYJHFHWAHNGR-AVPJRLCVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.05, ALogP 5.07, HBA 3, HBD 1, PSA 38.82, QED 0.6
Compound (SMILES): Cc1ccc(C)c(C(=O)NC(CCN(C)C)c2ccc(Cl)cc2)c1
InChIKey: AQJVDFLWJVOWJG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 344.89, ALogP 4.38, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@@]2(C)CCO[C@H]2O3)cc1
InChIKey: QIYIAVWWIGXXBQ-PZJWPPBQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 353.42, ALogP 4.82, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(OC(F)(F)F)c4)C[C@H]23)CC1
InChIKey: IBFYJOJEMNPWGW-AVPJRLCVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 569.04, ALogP 5.97, HBA 4, HBD 1, PSA 48.05, QED 0.4
Compound (SMILES): CN(C)CCC(OC(=O)Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: ZTUXOMDHDGFDQX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.93, ALogP 6.25, HBA 3, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C[C@H]2C3)c1
InChIKey: IDIPINAYGICHHM-ONLLFZDPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 530.57, ALogP 5.13, HBA 4, HBD 2, PSA 79.6, QED 0.51
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccnc4)C[C@H]23)CC1
InChIKey: WDOIVPSCZBXMFR-YMVVMYQSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.04, ALogP 4.47, HBA 4, HBD 1, PSA 51.71, QED 0.63
Compound (SMILES): COc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1
InChIKey: UDRPONFHRUHHQA-OROMBRFGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 548.63, ALogP 5.44, HBA 4, HBD 1, PSA 48.05, QED 0.45
Compound (SMILES): COc1ccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)cc1
InChIKey: HJNSJDPMBGSSML-OROMBRFGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 548.63, ALogP 5.44, HBA 4, HBD 1, PSA 48.05, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@@]1(C)CCO[C@H]1N2C
InChIKey: AGOPIOMWLMAZHS-UYAOXDASSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.41, ALogP 4.06, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCO[C@@H]2N3C)cc1
InChIKey: NPANUSRHFVUOKM-UNMCSNQZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 366.46, ALogP 4.87, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CCNCC1
InChIKey: NKLVBHMAIMEVEH-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 397.47, ALogP 4.21, HBA 2, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CC(=O)N/C(=C/c1ccccc1)C(=O)Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: GKGZJDOSLXUABF-XQNSMLJCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [111In]DTPA-Glu-Gly-[Tyr27(SO3H)]-CCK8 from human CCK1 receptor in A431 cells
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.51, ALogP 3.23, HBA 4, HBD 4, PSA 124.6, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: GKKJCDQBYJQSQR-FOCLMDBBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [111In]DTPA-Glu-Gly-[Tyr27(SO3H)]-CCK8 from human CCK1 receptor in A431 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.46, ALogP 3.76, HBA 3, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NOCCO
InChIKey: ANMKTCMIIFBOGG-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in COS cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 363.54, ALogP 5.17, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(COCc2ccccc2)n1
InChIKey: YHNPYJODGMGFSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR assessed as rate of depletion of NADPH
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.95, ALogP 5.29, HBA 6, HBD 3, PSA 99.08, QED 0.34
Compound (SMILES): CN(C)CCC(OC(=O)c1cn(C)c2ccccc12)c1ccc(Cl)cc1
InChIKey: CXDNKHGNUKSCRG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.88, ALogP 4.68, HBA 4, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): ClCCOc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: WMUUAGPFJLNYBE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.85, ALogP 4.82, HBA 4, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): CC(C)(C)CNc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: SDJASAAFMKFISE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 391.52, ALogP 4.48, HBA 6, HBD 3, PSA 99.08, QED 0.55
Compound (SMILES): CC(=O)COc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: NMDWFWYMBJVIQE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.41, ALogP 4.17, HBA 5, HBD 1, PSA 80.76, QED 0.55
Compound (SMILES): CN(C)CCOc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: VYTQMUCONGRNBX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.47, ALogP 4.14, HBA 5, HBD 1, PSA 66.93, QED 0.52
Compound (SMILES): CNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: CIKVHFDOFUTQRP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach
Measurement: Kd = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 511.59, ALogP 3.38, HBA 6, HBD 2, PSA 110.24, QED 0.51
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NOCCO
InChIKey: NPPFEZUZEVDUDA-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.54, ALogP 5.06, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cc1F
InChIKey: DLPVDFZWWHWMEZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 288.23, ALogP 1.64, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(OCCN4CCCC4)cc3)c2)nc1
InChIKey: XPTWUFILEBEWQL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.51, ALogP 4.68, HBA 5, HBD 1, PSA 66.93, QED 0.48
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1
InChIKey: PGNSWMRBUZTYDX-VAWGVZAWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.54, ALogP 4.74, HBA 4, HBD 2, PSA 79.6, QED 0.54
Compound (SMILES): CCOCCNc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: JWOBDIHWYPNGGO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach
Measurement: Kd = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 561.73, ALogP 5.92, HBA 6, HBD 2, PSA 103.34, QED 0.33
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cc1Cl
InChIKey: OVDOJZCEUBVOSV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 304.69, ALogP 2.16, HBA 6, HBD 3, PSA 95.58, QED 0.64
Compound (SMILES): Cc1cc(-n2cnc3cc(O)cc(O)c3c2=O)ccc1O
InChIKey: PEHWCJWHWHLLMB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 7487 nM (pChEMBL 5.130000114440918)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCCCC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
InChIKey: WNDOJEOSZDWKHH-AVPJRLCVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 481.02, ALogP 5.79, HBA 3, HBD 1, PSA 59.37, QED 0.57
Compound (SMILES): CN1CCN(CCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1
InChIKey: HDFATZWMVJFIFI-DFZDUAMZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 529.58, ALogP 4.92, HBA 4, HBD 1, PSA 62.61, QED 0.54
Compound (SMILES): CNCCN(C)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: KSSPEYAJLNXWHK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach
Measurement: Kd = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 560.74, ALogP 5.12, HBA 6, HBD 2, PSA 97.35, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C=C(c1cccnc1)CC2
InChIKey: FRRCRJNTZUDNQM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 11B2 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): CCOC(=O)c1cnc2ccc(CC)cc2c1O
InChIKey: ZFOFJXFVCJQXBL-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 245.28, ALogP 2.68, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cn1
InChIKey: WCOPDEMQCNTGAW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 3531 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.23, ALogP 0.9, HBA 7, HBD 3, PSA 108.47, QED 0.61
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: IIMYRTZDWODUAY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR assessed as rate of depletion of NADPH
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 397.5, ALogP 2.89, HBA 7, HBD 3, PSA 123.99, QED 0.58
Compound (SMILES): CCc1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
InChIKey: XPIOXZHGLYQLNZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 5752 nM (pChEMBL 5.239999771118164)
Descriptors: MW 298.3, ALogP 2.06, HBA 6, HBD 3, PSA 95.58, QED 0.67
Compound (SMILES): CCCc1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
InChIKey: WNOZSZJZMSQWHO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 3224 nM (pChEMBL 5.489999771118164)
Descriptors: MW 312.32, ALogP 2.46, HBA 6, HBD 3, PSA 95.58, QED 0.69
Compound (SMILES): CCCCc1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
InChIKey: NTRGIKZRUCVMNQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.35, ALogP 2.85, HBA 6, HBD 3, PSA 95.58, QED 0.68
Compound (SMILES): CC1=C(c2cccnc2)CCc2ccccc21
InChIKey: WBEMJRFRGOAAJI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 11B1 cells
Measurement: IC50 = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 221.3, ALogP 3.96, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CCC1=C(c2cccnc2)CCc2ccccc21
InChIKey: ZKPVULIWDZEZIT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 11B1 cells
Measurement: IC50 = 2117 nM (pChEMBL 5.670000076293945)
Descriptors: MW 235.33, ALogP 4.35, HBA 1, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): CC1Cc2ccccc2C=C1c1cccnc1
InChIKey: ARDWAGDGUKXSPH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 11B1 cells
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 221.3, ALogP 3.81, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CC1CC(c2cccnc2)=Cc2ccccc21
InChIKey: HIOBIABFPPEMPT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 11B1 cells
Measurement: IC50 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 221.3, ALogP 4.13, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CCc1ccc2ncc(C(=O)OCCC(C)C)c(O)c2c1
InChIKey: YQYRRRVQWIMSFP-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha1 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 287.36, ALogP 3.71, HBA 4, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): CN(CCCN)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIKey: QRNZXNUHQIYSQV-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.43, ALogP 3.81, HBA 2, HBD 1, PSA 49.57, QED 0.87
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)c(S(C)(=O)=O)c(F)c2)cc1
InChIKey: YFGOCVGEMQNGLD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 433.48, ALogP 3.16, HBA 7, HBD 3, PSA 123.99, QED 0.55
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c3)cc2)c(COCc2ccccc2)n1
InChIKey: FFLKDRNRIQMTCA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 579.55, ALogP 5.21, HBA 8, HBD 3, PSA 133.22, QED 0.23
Compound (SMILES): CC(C)c1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
InChIKey: IGZAACQYVCFMSJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 48086 nM (pChEMBL 4.320000171661377)
Descriptors: MW 312.32, ALogP 2.63, HBA 6, HBD 3, PSA 95.58, QED 0.68
Compound (SMILES): C=Cc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: VHNLCUIJIAOHJY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 17004 nM (pChEMBL 4.769999980926514)
Descriptors: MW 280.28, ALogP 2.44, HBA 5, HBD 2, PSA 75.35, QED 0.76
Compound (SMILES): CCC1CC(c2cccnc2)=Cc2ccccc21
InChIKey: FTBOKBNMIAPUAJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 11B1 cells
Measurement: IC50 = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 235.33, ALogP 4.52, HBA 1, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): CC(C)(CN)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIKey: ZPUWHZPEHISDSA-IBGZPJMESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 356.42, ALogP 3.92, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIKey: GNFWJCGIZJCASB-PMACEKPBSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 356.42, ALogP 3.92, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): O=C(NCc1ccc[nH]1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: IJTUQWVQOVDSGY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha1 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 312.29, ALogP 1.9, HBA 4, HBD 3, PSA 120.89, QED 0.29
Compound (SMILES): COC(=O)c1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: MEMWSKYQWFYZFC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 9536 nM (pChEMBL 5.019999980926514)
Descriptors: MW 312.28, ALogP 1.58, HBA 7, HBD 2, PSA 101.65, QED 0.7
Compound (SMILES): O=c1c2c(-c3ccccc3)cc(O)cc2ncn1-c1ccc(O)cc1
InChIKey: QQAAFMHURYSEED-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 30661 nM (pChEMBL 4.510000228881836)
Descriptors: MW 330.34, ALogP 3.46, HBA 5, HBD 2, PSA 75.35, QED 0.59
Compound (SMILES): O=c1c2c(CO)cc(O)cc2ncn1-c1ccc(O)cc1
InChIKey: ZPKUQXYUNFFPKO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 284.27, ALogP 1.29, HBA 6, HBD 3, PSA 95.58, QED 0.66
Compound (SMILES): Cc1ccsc1C(=O)OC(CCN(C)C)c1ccc(Cl)cc1
InChIKey: FJVVYMOJOPZBRL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.87, ALogP 4.56, HBA 4, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIKey: GNFWJCGIZJCASB-VQTJNVASSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 356.42, ALogP 3.92, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
InChIKey: QRKQBWJQWKMSFV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 532.6, ALogP 4.95, HBA 6, HBD 2, PSA 107, QED 0.31
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YNLJPWBIYDXHDX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 364.41, ALogP 3.39, HBA 7, HBD 3, PSA 132.99, QED 0.45
Compound (SMILES): C=C(C)c1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: HXWYZGZFDYRCBN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 2302 nM (pChEMBL 5.639999866485596)
Descriptors: MW 294.31, ALogP 2.83, HBA 5, HBD 2, PSA 75.35, QED 0.76