lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC/C(=C\c1cc(OCC(c2ccccc2)c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: RGZUQFAMFYFJPB-SGWCAAJKSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 574.64, ALogP 9.15, HBA 3, HBD 1, PSA 55.76, QED 0.16
Compound (SMILES): CCCC/C(=C\c1cc(OCC2CCC(C(F)(F)F)CC2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: YQTNGMRECFIVQS-RCCKNPSSSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 558.56, ALogP 8.69, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CCCC/C(=C\c1cc(OCCc2ccc(C(F)(F)F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: VXHKYFNGENYMQY-OQKWZONESA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 566.54, ALogP 8.58, HBA 3, HBD 1, PSA 55.76, QED 0.18
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(C(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: OTBPLSSJOFEYJB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated human A549 microsomal membranes preincubated for 15 mins before PGH2 addition by RP-HPLC analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 458.07, ALogP 7.72, HBA 3, HBD 1, PSA 42.23, QED 0.38
Compound (SMILES): N#Cc1ccc(C23CC4CC(C2)CC(c2ccc([N+](=O)[O-])cc2)(C4)C3)cc1
InChIKey: ZCQIJZCCPGBHMZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-inducted alkaline phosphatase expression after 24 hrs by plate reader analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 358.44, ALogP 5.26, HBA 3, HBD 0, PSA 66.93, QED 0.56
Compound (SMILES): N#Cc1ccc(C23CC4CC(CC(c5ccc(N)cc5)(C4)C2)C3)cc1
InChIKey: IABFHMOMCPPASA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-inducted alkaline phosphatase expression after 24 hrs by plate reader analysis
Measurement: IC50 = 177.7 nM (pChEMBL 6.75)
Descriptors: MW 328.46, ALogP 4.93, HBA 2, HBD 1, PSA 49.81, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIKey: CIMCYCJMURYTBV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-inducted alkaline phosphatase expression after 24 hrs by plate reader analysis
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 370.5, ALogP 5.31, HBA 2, HBD 1, PSA 52.89, QED 0.8
Compound (SMILES): CC(=O)N(C)c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIKey: NZCHSUWJQRCSET-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-inducted alkaline phosphatase expression after 24 hrs by plate reader analysis
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 384.52, ALogP 5.33, HBA 2, HBD 0, PSA 44.1, QED 0.72
Compound (SMILES): CCN(C(C)=O)c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIKey: ORCKXRWVSVDFEI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-inducted alkaline phosphatase expression after 24 hrs by plate reader analysis
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.55, ALogP 5.72, HBA 2, HBD 0, PSA 44.1, QED 0.66
Compound (SMILES): CCCCCC(=O)Nc1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIKey: UPZKOHCXEINLNV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-inducted alkaline phosphatase expression after 24 hrs by plate reader analysis
Measurement: IC50 = 174.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 426.6, ALogP 6.87, HBA 2, HBD 1, PSA 52.89, QED 0.49
Compound (SMILES): CCCCCC(=O)N(C)c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIKey: NNQLNQXUQMRJRJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-inducted alkaline phosphatase expression after 24 hrs by plate reader analysis
Measurement: IC50 = 124.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 440.63, ALogP 6.89, HBA 2, HBD 0, PSA 44.1, QED 0.44
Compound (SMILES): N#Cc1ccc(C23CC4CC(C2)CC(c2ccc(NC(=O)c5ccccc5)cc2)(C4)C3)cc1
InChIKey: GTOQCFAUBZRUME-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-inducted alkaline phosphatase expression after 24 hrs by plate reader analysis
Measurement: IC50 = 403.9 nM (pChEMBL 6.389999866485596)
Descriptors: MW 432.57, ALogP 6.6, HBA 2, HBD 1, PSA 52.89, QED 0.5
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIKey: RORWTHZXKLWOIU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-inducted alkaline phosphatase expression after 24 hrs by plate reader analysis
Measurement: IC50 = 311.4 nM (pChEMBL 6.510000228881836)
Descriptors: MW 446.59, ALogP 6.62, HBA 2, HBD 0, PSA 44.1, QED 0.45
Compound (SMILES): COC(=O)Nc1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIKey: GYUHSLQMBCQDIP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-inducted alkaline phosphatase expression after 24 hrs by plate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 386.5, ALogP 5.53, HBA 3, HBD 1, PSA 62.12, QED 0.75
Compound (SMILES): COC(=O)N(C)c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIKey: SLJCLXGBSSAVTF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-inducted alkaline phosphatase expression after 24 hrs by plate reader analysis
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 400.52, ALogP 5.55, HBA 3, HBD 0, PSA 53.33, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIKey: DNFJXOOCSWHZAZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-inducted alkaline phosphatase expression after 24 hrs by plate reader analysis
Measurement: IC50 = 118.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.55, ALogP 4.72, HBA 3, HBD 1, PSA 69.96, QED 0.8
Compound (SMILES): CN(c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1)S(C)(=O)=O
InChIKey: QRYHWJYOPMFFMA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-inducted alkaline phosphatase expression after 24 hrs by plate reader analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 420.58, ALogP 4.74, HBA 3, HBD 0, PSA 61.17, QED 0.72
Compound (SMILES): N#Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(Cc5ccccc5)Cc5ccccc5)cc2)(C4)C3)cc1
InChIKey: YXYZUSSQQRLDOP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-inducted alkaline phosphatase expression after 24 hrs by plate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.71, ALogP 8.55, HBA 2, HBD 0, PSA 27.03, QED 0.25
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccc4occc4c3)CO2)cc1
InChIKey: HCXUBXGZKOXSBD-AHWVRZQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 397.52, ALogP 5.9, HBA 3, HBD 1, PSA 34.4, QED 0.44
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2occc2c1
InChIKey: LOCWYQPTPUGIAB-MZKUHISZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 413.52, ALogP 4.87, HBA 4, HBD 2, PSA 54.63, QED 0.47
Compound (SMILES): COc1cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)ccc1O
InChIKey: HTGOQXHZORPGRQ-PFATUAPWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 419.52, ALogP 3.84, HBA 5, HBD 3, PSA 70.95, QED 0.54
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1O
InChIKey: DCNGWBRYVSTJTB-RQTOMXEWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 419.52, ALogP 3.84, HBA 5, HBD 3, PSA 70.95, QED 0.54
Compound (SMILES): COc1cc(O)cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c1
InChIKey: SNTRPLZPAKLWSA-SDHSZQHLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.52, ALogP 3.84, HBA 5, HBD 3, PSA 70.95, QED 0.54
Compound (SMILES): Oc1cc(O)cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c1
InChIKey: LTYHUAMWNDMPOK-SMIHKQSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 405.49, ALogP 3.54, HBA 5, HBD 4, PSA 81.95, QED 0.5
Compound (SMILES): COc1cccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c1
InChIKey: PFSJUHOIUPHQKU-SDHSZQHLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cn1
InChIKey: PFPGUFXETGAGAH-ZLNRFVROSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 404.51, ALogP 3.53, HBA 5, HBD 2, PSA 63.61, QED 0.63
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1F
InChIKey: MLXSCWIRJLXWPG-OYRHQHFDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 421.51, ALogP 4.27, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c(F)c1
InChIKey: DYLBGGZZZOJTJF-SDHSZQHLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 421.51, ALogP 4.27, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccc(F)cc2)c2ccc(F)cc2)OC[C@H]1NCc1ccc2occc2c1
InChIKey: GDMBCKPJRQVABL-MZKUHISZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 449.5, ALogP 5.15, HBA 4, HBD 2, PSA 54.63, QED 0.43
Compound (SMILES): COc1cc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)ccc1O
InChIKey: BIQOFWGXBWHBCJ-PFATUAPWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 8.94 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.5, ALogP 4.12, HBA 5, HBD 3, PSA 70.95, QED 0.5
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccc(F)cc2)c2ccc(F)cc2)OC[C@H]1NCc1ccc2c(c1)CCO2
InChIKey: BSUTYFIOYWGZAN-MZKUHISZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.51, ALogP 4.34, HBA 4, HBD 2, PSA 50.72, QED 0.59
Compound (SMILES): COc1cc(O)cc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)c1
InChIKey: DYEKBEVOKIMFQI-SDHSZQHLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 455.5, ALogP 4.12, HBA 5, HBD 3, PSA 70.95, QED 0.5
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccc(F)cc2)c2ccc(F)cc2)OC[C@H]1NCc1ccc2c(c1)OCO2
InChIKey: WZJTUSKNBWEOJQ-RQTOMXEWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 453.49, ALogP 4.13, HBA 5, HBD 2, PSA 59.95, QED 0.59
Compound (SMILES): COc1cccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)c1
InChIKey: GFFCDADQFYGHCE-SDHSZQHLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 439.5, ALogP 4.41, HBA 4, HBD 2, PSA 50.72, QED 0.57
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)cn1
InChIKey: VIJSZNHDABMWGG-ZLNRFVROSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.49, ALogP 3.81, HBA 5, HBD 2, PSA 63.61, QED 0.59
Compound (SMILES): Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)cc1F
InChIKey: IPRLBMOCVKOGPV-JRFVFWCSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 443.47, ALogP 4.25, HBA 4, HBD 3, PSA 61.72, QED 0.53
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](C(c3ccc(F)cc3)c3ccc(F)cc3)OC2)cc1
InChIKey: UDLPJHJXNMHWEW-UPVQGACJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat striatum DAT
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 409.48, ALogP 5.14, HBA 3, HBD 2, PSA 41.49, QED 0.59
Compound (SMILES): CC1=C[C@@H]2CC(C)(C)[C@H]1C[C@@H](O)c1ccoc12
InChIKey: AURHAUOFBQPZMC-KGYLQXTDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 232.32, ALogP 3.79, HBA 2, HBD 1, PSA 33.37, QED 0.69
Compound (SMILES): CC1=C[C@@H]2CC(C)(C)[C@H]1C[C@@H](O)C1=CC(=O)O[C@H]12
InChIKey: OPFPNLNBWGYRAV-LEKOTGGOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 248.32, ALogP 2.21, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CO[C@@]12OC(=O)C=C1[C@H](O)C[C@H]1C(C)=C[C@@H]2CC1(C)C
InChIKey: GDGLLDGJRBJFRQ-WNCDQNTKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 278.35, ALogP 2.19, HBA 4, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): C=C/C=C1/CO[C@]2(OC)CC[C@@H](O)[C@@H](O)[C@@H]12
InChIKey: WWUDJTFAAXAXAE-ITMYLUJXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 226.27, ALogP 0.6, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): C=C/C=C(/CO)c1cc(O)ccc1O
InChIKey: ZUPUPHLFVHTOID-BAQGIRSFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 192.21, ALogP 1.66, HBA 3, HBD 3, PSA 60.69, QED 0.5
Compound (SMILES): COc1c(C(=O)N2CCN(CCCNC(=O)c3cc(O)c(O)c(O)c3)CC2)nc(Cc2ccccc2)n(C)c1=O
InChIKey: MHJFAWGOKJQHAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by strand transfer activity assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 551.6, ALogP 1.07, HBA 10, HBD 4, PSA 157.46, QED 0.23
Compound (SMILES): COc1c(C(=O)N2CCN(CCCNC(=O)c3cc(O)c(O)c(O)c3)CC2)nc(Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: ZSYVHVMKDJSKFU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by strand transfer activity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 586.05, ALogP 1.73, HBA 10, HBD 4, PSA 157.46, QED 0.22
Compound (SMILES): COc1c(C(=O)N2CCN(CCCNC(=O)c3cc(O)c(O)c(O)c3)CC2)nc(Cc2ccc(F)cc2)n(C)c1=O
InChIKey: WYHWBFZHLPBORA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by strand transfer activity assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 569.59, ALogP 1.21, HBA 10, HBD 4, PSA 157.46, QED 0.22
Compound (SMILES): COc1c(C(=O)N2CCN(CCCNC(=O)c3cc(O)c(O)c(O)c3)CC2)nc(Cc2ccc(C)cc2)n(C)c1=O
InChIKey: FRPWWGBRIQHRRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by strand transfer activity assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 565.63, ALogP 1.38, HBA 10, HBD 4, PSA 157.46, QED 0.22
Compound (SMILES): COc1c(C(=O)N2CCN(CCCNC(=O)c3cc(O)c(O)c(O)c3)CC2)nc(Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: KBXSRBNRRFSHPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by strand transfer activity assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 620.49, ALogP 2.38, HBA 10, HBD 4, PSA 157.46, QED 0.21
Compound (SMILES): COc1c(C(=O)N2CCN(CCNC(=O)c3cc(O)c(O)c(O)c3)CC2)nc(Cc2ccccc2)n(C)c1=O
InChIKey: IQFDXJKHUNNEFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by strand transfer activity assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 537.57, ALogP 0.68, HBA 10, HBD 4, PSA 157.46, QED 0.3
Compound (SMILES): COc1c(C(=O)N2CCN(CCNC(=O)c3cc(O)c(O)c(O)c3)CC2)nc(Cc2ccc(F)cc2)n(C)c1=O
InChIKey: YBVMCVHYPWDHEW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by strand transfer activity assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 555.56, ALogP 0.82, HBA 10, HBD 4, PSA 157.46, QED 0.3
Compound (SMILES): COc1c(C(=O)N2CCN(CCNC(=O)c3cc(O)c(O)c(O)c3)CC2)nc(Cc2ccc(O)cc2)n(C)c1=O
InChIKey: KNKAZUCJKHOKCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by strand transfer activity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 553.57, ALogP 0.39, HBA 11, HBD 5, PSA 177.69, QED 0.25
Compound (SMILES): COc1c(C(=O)N2CCN(CCCNC(=O)c3ccc(O)c(O)c3)CC2)nc(Cc2ccccc2)n(C)c1=O
InChIKey: DKCZFZRXGXNPCM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by strand transfer activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.6, ALogP 1.37, HBA 9, HBD 3, PSA 137.23, QED 0.28
Compound (SMILES): COc1c(C(=O)N2CCN(CCCNC(=O)c3ccc(O)c(O)c3)CC2)nc(Cc2ccc(F)cc2)n(C)c1=O
InChIKey: UIKYCFRFIDGLEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by strand transfer activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.59, ALogP 1.51, HBA 9, HBD 3, PSA 137.23, QED 0.27
Compound (SMILES): COc1c(C(=O)N2CCN(CCCNC(=O)c3ccc(O)c(O)c3)CC2)nc(Cc2ccc(O)cc2)n(C)c1=O
InChIKey: QAIANVFGMFWSMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by strand transfer activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.6, ALogP 1.07, HBA 10, HBD 4, PSA 157.46, QED 0.23
Compound (SMILES): COc1cc(CNCCN2CCC(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: GZGXHVNIGFUOQL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 53.36 nM (pChEMBL 7.269999980926514)
Descriptors: MW 398.55, ALogP 3.76, HBA 5, HBD 1, PSA 42.96, QED 0.62
Compound (SMILES): COc1cc(CNCCCN2CCC(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: FUKQGROBAPBARO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 23.05 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.57, ALogP 4.15, HBA 5, HBD 1, PSA 42.96, QED 0.56
Compound (SMILES): COc1cc(CNCCCCN2CCC(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: YOORCNHQMNRHDQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 16.72 nM (pChEMBL 7.78000020980835)
Descriptors: MW 426.6, ALogP 4.54, HBA 5, HBD 1, PSA 42.96, QED 0.51
Compound (SMILES): COc1ccc(CNCCN2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: XOPJZLZGIBSYMY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 77.65 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.52, ALogP 3.75, HBA 4, HBD 1, PSA 33.73, QED 0.68
Compound (SMILES): COc1ccc(CNCCCN2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: YIGNCFUWSRKQQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 189.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.55, ALogP 4.14, HBA 4, HBD 1, PSA 33.73, QED 0.63
Compound (SMILES): COc1ccc(CNCCCCN2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: MZAVKGDSSQMEGG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 201.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.58, ALogP 4.53, HBA 4, HBD 1, PSA 33.73, QED 0.57
Compound (SMILES): COc1cc(CNCCN2CCC(Cc3ccccc3)CC2)ccc1O
InChIKey: LPFRMUJEZJZSTA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 38.31 nM (pChEMBL 7.420000076293945)
Descriptors: MW 354.49, ALogP 3.45, HBA 4, HBD 2, PSA 44.73, QED 0.71
Compound (SMILES): COc1cc(CNCCCN2CCC(Cc3ccccc3)CC2)ccc1O
InChIKey: OHQYAUCGQQKTST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 6.83 nM (pChEMBL 8.170000076293945)
Descriptors: MW 368.52, ALogP 3.84, HBA 4, HBD 2, PSA 44.73, QED 0.66
Compound (SMILES): COc1cc(CNCCCCN2CCC(Cc3ccccc3)CC2)ccc1O
InChIKey: RYPUHFMWTFTCBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 11.53 nM (pChEMBL 7.940000057220459)
Descriptors: MW 382.55, ALogP 4.23, HBA 4, HBD 2, PSA 44.73, QED 0.6
Compound (SMILES): c1ccc(CC2CCN(CCNCc3cccnc3)CC2)cc1
InChIKey: LYFDSSBMWRKDAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 32.82 nM (pChEMBL 7.480000019073486)
Descriptors: MW 309.46, ALogP 3.13, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): c1ccc(CC2CCN(CCCNCc3cccnc3)CC2)cc1
InChIKey: CYQPFLVAVHFJMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 323.48, ALogP 3.52, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): c1ccc(CC2CCN(CCCCNCc3cccnc3)CC2)cc1
InChIKey: ZLBMXPTWYHDMQZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 7.72 nM (pChEMBL 8.109999656677246)
Descriptors: MW 337.51, ALogP 3.91, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): COc1cc(CNCCN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: LDXKONPNYPZIOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 399.54, ALogP 2.62, HBA 6, HBD 1, PSA 46.2, QED 0.62
Compound (SMILES): COc1cc(CNCCCN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: WBKHJLODCOJLLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 81.85 nM (pChEMBL 7.090000152587891)
Descriptors: MW 413.56, ALogP 3.01, HBA 6, HBD 1, PSA 46.2, QED 0.57
Compound (SMILES): COc1cc(CNCCCCN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: QXYZKJMGHWZKST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 137.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 427.59, ALogP 3.4, HBA 6, HBD 1, PSA 46.2, QED 0.52
Compound (SMILES): COc1ccc(CNCCN2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: JSQVVVUPJGZFME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 682.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 369.51, ALogP 2.61, HBA 5, HBD 1, PSA 36.97, QED 0.69
Compound (SMILES): COc1ccc(CNCCCN2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: DLHUNBURFRYDHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 112.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 383.54, ALogP 3, HBA 5, HBD 1, PSA 36.97, QED 0.64
Compound (SMILES): COc1ccc(CNCCCCN2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: DYKJJWRPCDXUAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 163.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 397.56, ALogP 3.39, HBA 5, HBD 1, PSA 36.97, QED 0.59
Compound (SMILES): COc1cc(CNCCN2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: FQDQKWAIZXUMPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 180.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 355.48, ALogP 2.31, HBA 5, HBD 2, PSA 47.97, QED 0.71
Compound (SMILES): COc1cc(CNCCCN2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: ZWTDIOBSVNMFTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 13.52 nM (pChEMBL 7.869999885559082)
Descriptors: MW 369.51, ALogP 2.7, HBA 5, HBD 2, PSA 47.97, QED 0.67
Compound (SMILES): c1ccc(CN2CCN(CCCNCc3cccnc3)CC2)cc1
InChIKey: PNPSNOWLDWVGCO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 324.47, ALogP 2.38, HBA 4, HBD 1, PSA 31.4, QED 0.76
Compound (SMILES): c1ccc(CN2CCN(CCCCNCc3cccnc3)CC2)cc1
InChIKey: ANHDBWBWWHIYNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 133.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 338.5, ALogP 2.77, HBA 4, HBD 1, PSA 31.4, QED 0.71
Compound (SMILES): c1ccc(CN2CCN(CCNCc3cccnc3)CC2)cc1
InChIKey: NRWKYXOLVHWDFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 139.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 310.45, ALogP 1.99, HBA 4, HBD 1, PSA 31.4, QED 0.79
Compound (SMILES): COc1cc(CNCCCCN2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: JSTOJTBNCIRTCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 136.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 383.54, ALogP 3.09, HBA 5, HBD 2, PSA 47.97, QED 0.62
Compound (SMILES): COc1cc(CNCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC
InChIKey: AMJVDNYNAVCRAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 489.66, ALogP 4.25, HBA 6, HBD 1, PSA 46.2, QED 0.38
Compound (SMILES): COc1cc(CNCCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC
InChIKey: HZRJARBNGRXUJE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 17.16 nM (pChEMBL 7.760000228881836)
Descriptors: MW 503.69, ALogP 4.64, HBA 6, HBD 1, PSA 46.2, QED 0.34
Compound (SMILES): COc1cc(CNCCCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC
InChIKey: GLWPPAZJNWEESS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 517.71, ALogP 5.03, HBA 6, HBD 1, PSA 46.2, QED 0.3
Compound (SMILES): COc1ccc(CNCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIKey: LKXSPUNMWHCHGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 28.64 nM (pChEMBL 7.539999961853027)
Descriptors: MW 459.63, ALogP 4.24, HBA 5, HBD 1, PSA 36.97, QED 0.43
Compound (SMILES): COc1ccc(CNCCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIKey: KKEANOFZLPUNFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 21.83 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.66, ALogP 4.63, HBA 5, HBD 1, PSA 36.97, QED 0.39
Compound (SMILES): COc1ccc(CNCCCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIKey: GICFMZYANSOSTQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 97.76 nM (pChEMBL 7.010000228881836)
Descriptors: MW 487.69, ALogP 5.02, HBA 5, HBD 1, PSA 36.97, QED 0.34
Compound (SMILES): COc1cc(CNCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)ccc1O
InChIKey: SPPAIANETHKJJR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 33.56 nM (pChEMBL 7.46999979019165)
Descriptors: MW 445.61, ALogP 3.94, HBA 5, HBD 2, PSA 47.97, QED 0.46
Compound (SMILES): COc1cc(CNCCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)ccc1O
InChIKey: SJDXEGQZULRZSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 9.79 nM (pChEMBL 8.010000228881836)
Descriptors: MW 459.63, ALogP 4.33, HBA 5, HBD 2, PSA 47.97, QED 0.42
Compound (SMILES): COc1cc(CNCCCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)ccc1O
InChIKey: ZQXAXSPALASPJA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 11.44 nM (pChEMBL 7.940000057220459)
Descriptors: MW 473.66, ALogP 4.72, HBA 5, HBD 2, PSA 47.97, QED 0.37
Compound (SMILES): c1ccc(C(CN2CCN(CCNCc3cccnc3)CC2)c2ccccc2)cc1
InChIKey: QNBPDELLJBJFAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 400.57, ALogP 3.62, HBA 4, HBD 1, PSA 31.4, QED 0.56
Compound (SMILES): c1ccc(C(CN2CCN(CCCNCc3cccnc3)CC2)c2ccccc2)cc1
InChIKey: IQMUSOSXSKWCIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 15.57 nM (pChEMBL 7.809999942779541)
Descriptors: MW 414.6, ALogP 4.01, HBA 4, HBD 1, PSA 31.4, QED 0.51
Compound (SMILES): c1ccc(C(CN2CCN(CCCCNCc3cccnc3)CC2)c2ccccc2)cc1
InChIKey: JPYYXDCUWPMBRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 32.86 nM (pChEMBL 7.480000019073486)
Descriptors: MW 428.62, ALogP 4.4, HBA 4, HBD 1, PSA 31.4, QED 0.46
Compound (SMILES): Cc1nc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(N([11CH3])C3CCOCC3)n2n1
InChIKey: XJHYZPHNGDXRJW-PIMHITSUSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 461.55, ALogP 3.81, HBA 8, HBD 0, PSA 71.68, QED 0.46
Compound (SMILES): CNC(=O)c1ccc2ccn(C3CCN(CCc4c(OC)ccc5c4OC(C)(C)CC5=O)CC3)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: MNUJXFRXXTZIIO-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]MPPF from 5HT1A receptor in Sprague-Dawley rat hippocampal membrane fraction incubated for 60 mins by scintillation counting method
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 489.62, ALogP 4.63, HBA 6, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): C=CC(=O)N1CC[C@H](Nc2cc(CN[C@@H](C)C(C)(C)C)cc(Nc3nc4cccnc4s3)n2)C1
InChIKey: XHVGFIQVBRHURI-WMZOPIPTSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.65, ALogP 4.55, HBA 8, HBD 3, PSA 95.07, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
InChIKey: ROCMUNZQDNSPEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using ATP and Y5 Sox15 substrate mix incubated for 30 mins by fluorescence based assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 437.48, ALogP 4.28, HBA 7, HBD 2, PSA 88.61, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(N(C)c2nc(Nc3cccc(OCCCN(C)C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]4SC[C@H]5NC(=O)N[C@H]54)c3)ncc2C)c1
InChIKey: JXGWPJMZGDIBHW-UHLFKIFFSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using ATP and Y5 Sox15 substrate mix incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 989.25, ALogP 5.61, HBA 14, HBD 6, PSA 226.71, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOCC(O)C(O)COCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC1=O
InChIKey: YCCKSLFMLSWTSD-XLZOVNILSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human VDR-cofactor interaction by EnBio receptor cofactor assay system
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 885.11, ALogP -0.97, HBA 12, HBD 10, PSA 305.71, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOCCCCOCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C(CO)(CO)NC1=O
InChIKey: YVHFFTMAFOKAOS-CVUOCSEZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human VDR-cofactor interaction by EnBio receptor cofactor assay system
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 885.11, ALogP -0.97, HBA 12, HBD 10, PSA 305.71, QED 0.09
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)c2ccc(OC)c(O)c2-c2cccc(O)c2)cc1
InChIKey: STNZCEHILIUDQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.54, ALogP 4.75, HBA 6, HBD 3, PSA 91.26, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)cc2)c(-c2cccc(O)c2)c1O
InChIKey: LXPIOEKBOKUEHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 182.82 nM (pChEMBL 6.739999771118164)
Descriptors: MW 448.52, ALogP 4.5, HBA 6, HBD 3, PSA 91.26, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN3CCCCC3)cc2)c(-c2cccc(O)c2)c1O
InChIKey: ZCZIHRDIJBRCRT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 462.55, ALogP 4.89, HBA 6, HBD 3, PSA 91.26, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCCN3CCOCC3)cc2)c(-c2cccc(O)c2)c1O
InChIKey: FTBBDZSGBKMOKE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 15.04 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.55, ALogP 4.13, HBA 7, HBD 3, PSA 100.49, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(F)c2)c(-c2cccc(O)c2)c1O
InChIKey: OVNOIJQZIJMXGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 9.41 nM (pChEMBL 8.029999732971191)
Descriptors: MW 466.51, ALogP 4.64, HBA 6, HBD 3, PSA 91.26, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN(C)C)c(Cl)c2)c(-c2cccc(O)c2)c1O
InChIKey: XCRDTMAWVXEBKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 130.17 nM (pChEMBL 6.880000114440918)
Descriptors: MW 456.93, ALogP 4.62, HBA 6, HBD 3, PSA 91.26, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(Cl)c2)c(-c2cccc(O)c2)c1O
InChIKey: NJCZROXTOCCULU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 22.85 nM (pChEMBL 7.639999866485596)
Descriptors: MW 482.96, ALogP 5.15, HBA 6, HBD 3, PSA 91.26, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN3CCCCC3)c(Cl)c2)c(-c2cccc(O)c2)c1O
InChIKey: MHGHICPJOJHRPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 94.69 nM (pChEMBL 7.019999980926514)
Descriptors: MW 496.99, ALogP 5.54, HBA 6, HBD 3, PSA 91.26, QED 0.38
Compound (SMILES): CN(C)CCCOc1ccc(NC(=O)c2cccc(-c3cccc(O)c3)c2)cc1
InChIKey: WAGASEIXJQCONW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 624.66 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.48, ALogP 4.64, HBA 4, HBD 2, PSA 61.8, QED 0.55
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)c2cccc(-c3cccc(O)c3)c2)cc1
InChIKey: VDQDFSBPMTYFPX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 359.63 nM (pChEMBL 6.440000057220459)
Descriptors: MW 404.51, ALogP 5.03, HBA 4, HBD 2, PSA 61.8, QED 0.52
Compound (SMILES): O=C(Nc1ccc(OCCN2CCCC2)cc1)c1cccc(-c2cccc(O)c2)c1
InChIKey: ZQUCBNSEBDOVDA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 31.98 nM (pChEMBL 7.5)
Descriptors: MW 402.49, ALogP 4.79, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): O=C(Nc1ccc(OCCN2CCCCC2)cc1)c1cccc(-c2cccc(O)c2)c1
InChIKey: PFJQIOWJYSSLDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 214.87 nM (pChEMBL 6.670000076293945)
Descriptors: MW 416.52, ALogP 5.18, HBA 4, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): O=C(Nc1ccc(OCCN2CCOCC2)cc1)c1cccc(-c2cccc(O)c2)c1
InChIKey: PXWNCEZFXQJJAP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 62.52 nM (pChEMBL 7.199999809265137)
Descriptors: MW 418.49, ALogP 4.02, HBA 5, HBD 2, PSA 71.03, QED 0.61