lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCC[C@@H]3c3nnn[nH]3)cc2)n1
InChIKey: KMHOLOFSIVCMCJ-HXUWFJFHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 407.57, ALogP 4.42, HBA 5, HBD 2, PSA 86.38, QED 0.58
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCC[C@@H]3c3ncn[nH]3)cc2)n1
InChIKey: SRPDIFMIAVWTAJ-OAQYLSRUSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 406.58, ALogP 5.02, HBA 4, HBD 2, PSA 73.49, QED 0.55
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCc4cn[nH]c43)cc2)n1
InChIKey: BZQGYQLMMTVEDK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 377.54, ALogP 4.98, HBA 3, HBD 2, PSA 60.6, QED 0.61
Compound (SMILES): N#C/N=C(\NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1
InChIKey: VKIPDPMJPUTFRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor in Sprague-Dawley rat brain cortex after 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 1.84, HBA 7, HBD 1, PSA 86.01, QED 0.32
Compound (SMILES): N#C/N=C(\NCCCN1CCN(C(=O)c2ccco2)CC1)c1ccncc1
InChIKey: MRKVHYXTURZSHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor in Sprague-Dawley rat brain cortex after 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 1.34, HBA 6, HBD 1, PSA 97.76, QED 0.36
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCc2ccc(OC(=O)OCCC(C)(C)C)cc2)cc1
InChIKey: LXBFPRSQOWRVRJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 440.58, ALogP 6.68, HBA 5, HBD 0, PSA 61.83, QED 0.32
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCc2ccc(OC(=O)OCC[Si](C)(C)C)cc2)cc1
InChIKey: LKNKZYQBLHALFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.66
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3ccccc3C2=O)CC1
InChIKey: DCLWQEKIJZKZQP-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 513.02, ALogP 3.27, HBA 5, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2C[C@@H]3CCCN3C2=O)CC1
InChIKey: VHCQMBJRPZWYMB-RBBKRZOGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 506.02, ALogP 2.52, HBA 5, HBD 1, PSA 98.23, QED 0.67
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2C[C@H]3CCCN3C2=O)CC1
InChIKey: VHCQMBJRPZWYMB-IFMALSPDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 506.02, ALogP 2.52, HBA 5, HBD 1, PSA 98.23, QED 0.67
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCNC2=O)CC1
InChIKey: WQTGTUQAVHAPLG-LJQANCHMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.96, ALogP 1.64, HBA 5, HBD 2, PSA 107.02, QED 0.7
Compound (SMILES): Cc1ccc(NC(N)=S)cc1
InChIKey: VXLFMCZPFIKKDZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 166.25, ALogP 1.65, HBA 1, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): CCc1ccc(NC(N)=S)cc1
InChIKey: NTABUDGUFJFVNZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 180.28, ALogP 1.9, HBA 1, HBD 2, PSA 38.05, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(NC(N)=S)cc1
InChIKey: CDQMIFDISMKPDE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 208.33, ALogP 2.64, HBA 1, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): NC(=S)Nc1ccc(Cl)cc1
InChIKey: XVEFWRUIYOXUGG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 186.67, ALogP 2, HBA 1, HBD 2, PSA 38.05, QED 0.66
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: LHAXNPPEAINBIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 112.98 nM (pChEMBL 6.949999809265137)
Descriptors: MW 448.61, ALogP 6.57, HBA 0, HBD 2, PSA 39.34, QED 0.19
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: QBTXEEBPMJKTQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 40.55 nM (pChEMBL 7.389999866485596)
Descriptors: MW 462.64, ALogP 6.96, HBA 0, HBD 2, PSA 39.34, QED 0.16
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZLPVFEMRBAFYQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 62.95 nM (pChEMBL 7.199999809265137)
Descriptors: MW 476.67, ALogP 7.35, HBA 0, HBD 2, PSA 39.34, QED 0.14
Compound (SMILES): CSc1c(C(=O)NN2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CXDKSNHVDDMGGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 481.84, ALogP 5.96, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CSc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MDNGVPOVESSODT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 495.86, ALogP 6.35, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CSc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KFAOTFNWDGDIGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 509.89, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): O=C(O)CNC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: MZHUSWAJLBWKNU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.44, ALogP 2.59, HBA 3, HBD 4, PSA 107.53, QED 0.64
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: DVRMYRDLCLUXQP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylation of c-Met in human MKN45 cells
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2cc1OC
InChIKey: XVUGJMRSDJSHFU-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin) transfected in 293T cells assessed as autophosporylated level by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 552.48, ALogP 6.64, HBA 7, HBD 1, PSA 87.5, QED 0.23
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)cc2F)ccn1
InChIKey: QZPVUNCPIWFBDX-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.42, ALogP 4.83, HBA 6, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): CN(C)CCOc1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: KSTJTXFKYKEBRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 360.42, ALogP 2.88, HBA 6, HBD 1, PSA 81.34, QED 0.59
Compound (SMILES): CN(C)CCOc1ccc2c(c1)-c1nc(N)nc(-c3ccc(F)cc3)c1C2=O
InChIKey: GYGCSLNRCIBNMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 378.41, ALogP 3.02, HBA 6, HBD 1, PSA 81.34, QED 0.57
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: HOQTXEAKDQLKNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.47, ALogP 3.66, HBA 6, HBD 1, PSA 81.34, QED 0.52
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)-c1nc(N)nc(-c3ccc(F)cc3)c1C2=O
InChIKey: OADIQRCNKQAJAJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.46, ALogP 3.8, HBA 6, HBD 1, PSA 81.34, QED 0.5
Compound (SMILES): CC(C)N(CCOc1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O)C(C)C
InChIKey: DXHVDEOWTGAGFG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 416.53, ALogP 4.43, HBA 6, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): COc1ccc(Cn2c(N3CC[C@@H](N(C)C)C3)nc3ccccc32)cc1
InChIKey: ZCRCTVHOBQJBNB-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.47, ALogP 3.23, HBA 5, HBD 0, PSA 33.53, QED 0.71
Compound (SMILES): CCOCCn1c(N2CC[C@H](N(C)C)C2)nc2ccccc21
InChIKey: VILNAIPEYFWQQH-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 302.42, ALogP 2.21, HBA 5, HBD 0, PSA 33.53, QED 0.77
Compound (SMILES): CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: AXIFLPLKZRNVDP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.42, ALogP 4.03, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)OCc3ccc(OC(=O)OCCC(C)(C)C)cc3)ccc2c1
InChIKey: PZWSSADDCPREPY-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 464.56, ALogP 6.65, HBA 6, HBD 0, PSA 71.06, QED 0.27
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)OCc3ccc(OC(=O)OCC[Si](C)(C)C)cc3)ccc2c1
InChIKey: MXRPYJXCVPZEMT-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 480.63
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCc1ccc(OC(=O)OCCC(C)(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DHVSCTXXPREERV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 592.09, ALogP 7.54, HBA 8, HBD 0, PSA 93.06, QED 0.15
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCc1ccc(OC(=O)OCC[Si](C)(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: QKXSBFSFNAGYHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 608.16
Compound (SMILES): CC(C)(C)CCOC(=O)Oc1ccc(COC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
InChIKey: UEWSRLRIRAEZOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 530.45, ALogP 7.97, HBA 6, HBD 1, PSA 73.86, QED 0.22
Compound (SMILES): C[Si](C)(C)CCOC(=O)Oc1ccc(COC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
InChIKey: NBFYMPREQKPAFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 546.52
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(n2cc[nH]c2=O)CC1
InChIKey: TXUVIESZBVSZPU-LJQANCHMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 463.94, ALogP 1.98, HBA 6, HBD 2, PSA 112.47, QED 0.6
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCOC2=O)CC1
InChIKey: LJDPAYFOXPFABI-LJQANCHMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 466.94, ALogP 2.07, HBA 6, HBD 1, PSA 104.22, QED 0.72
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCC2=O)CC1
InChIKey: BFGHBLISMUXVNC-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.97, ALogP 2.24, HBA 5, HBD 1, PSA 94.99, QED 0.73
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCS2(=O)=O)CC1
InChIKey: RWLKISUTGNCKQR-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.03, ALogP 1.65, HBA 6, HBD 1, PSA 112.06, QED 0.67
Compound (SMILES): Cc1cccc(NC(N)=S)c1
InChIKey: JODPVHLKQIOIIW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 166.25, ALogP 1.65, HBA 1, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): Cc1ccccc1NC(N)=S
InChIKey: ACLZYRNSDLQOIA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 166.25, ALogP 1.65, HBA 1, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): CCc1ccccc1NC(N)=S
InChIKey: ISVJHJWDRDOAGH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 180.28, ALogP 1.9, HBA 1, HBD 2, PSA 38.05, QED 0.68
Compound (SMILES): CC(C)(C)c1ccccc1NC(N)=S
InChIKey: NIXARDWFGNJWDB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.33, ALogP 2.64, HBA 1, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): NC(=S)NCc1ccccc1
InChIKey: UCGFRIAOVLXVKL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 166.25, ALogP 1.02, HBA 1, HBD 2, PSA 38.05, QED 0.64
Compound (SMILES): NC(=S)NCCc1ccccc1
InChIKey: OFVGPHQYOCKLLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay
Measurement: Kd = 700000 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 180.28, ALogP 1.06, HBA 1, HBD 2, PSA 38.05, QED 0.68
Compound (SMILES): NC(=S)NCCCc1ccccc1
InChIKey: AGWZOAHAJCELJQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 194.3, ALogP 1.45, HBA 1, HBD 2, PSA 38.05, QED 0.56
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: CSHJJSRCJGDXLE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 18.16 nM (pChEMBL 7.739999771118164)
Descriptors: MW 490.7, ALogP 7.74, HBA 0, HBD 2, PSA 39.34, QED 0.13
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: PZTQVZIIOHONCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 504.72, ALogP 8.13, HBA 0, HBD 2, PSA 39.34, QED 0.12
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCOCCOCCOCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: FBCVLAOMAQDOQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 195.43 nM (pChEMBL 6.710000038146973)
Descriptors: MW 496.61, ALogP 4.28, HBA 3, HBD 2, PSA 67.03, QED 0.2
Compound (SMILES): O=C(N1CCCCC1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIKey: GRJCFVZPAQAKFW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 323.48, ALogP 4.54, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCN(C(=O)CN1CCc2conc2CC1)C1CCCCC1
InChIKey: DKFPJVQUCNQTLS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 305.42, ALogP 2.26, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): CCN(CC(=O)NC1C2CC3CC(C2)CC1C3)C1CCCCC1
InChIKey: BGFPMHHVINUOLA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 318.51, ALogP 3.58, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: UJRJQNDIYCDCNX-BAPHQMLMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 276.42, ALogP 2.41, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: BSDCVOMOZRWDIN-DUTNFGBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 262.4, ALogP 2.02, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: FCQOLBPVQGCNCP-OBYDGYHJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 290.45, ALogP 2.8, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CN(CC(=O)O)C(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ORHBAMAWELIQEG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 385.46, ALogP 2.93, HBA 3, HBD 3, PSA 98.74, QED 0.73
Compound (SMILES): O=C(O)CCCNC(=O)c1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: NZJJBKRQNVPKCG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.36, ALogP 3.94, HBA 3, HBD 4, PSA 107.53, QED 0.52
Compound (SMILES): O=C(O)COCCNC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: MPUFBWRBZTXTHF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.49, ALogP 2.61, HBA 4, HBD 4, PSA 116.76, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(C(=O)c2ccc(C(=O)O)cc2)c1
InChIKey: VKKBTMRZIXWLDA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 428.37, ALogP 5.28, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)cnn1-c1ccccc1
InChIKey: LKHSVIZPSAOZJI-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524.58, ALogP 6.37, HBA 8, HBD 1, PSA 86.86, QED 0.27
Compound (SMILES): CCCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)cnn1-c1ccccc1
InChIKey: UVABKUWKYDJFPD-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 552.64, ALogP 7.02, HBA 8, HBD 1, PSA 86.86, QED 0.22
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5)cc4F)c3s2)c1
InChIKey: JAHNZCXMCGWZMZ-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 510.55, ALogP 6.07, HBA 8, HBD 1, PSA 86.86, QED 0.29
Compound (SMILES): COC(OC)[C@@H]1CSCN1C(=O)[C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1
InChIKey: VAYVUYLKEYOOJT-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig POP
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 436.6, ALogP 2.21, HBA 6, HBD 0, PSA 59.08, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc2c(c1)c1c(c(-c3ccc(Cl)cc3)[n+]2C)CCO1.[I-]
InChIKey: OVMRHXHVDFSBFK-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 368.84, ALogP 4.1, HBA 3, HBD 0, PSA 39.41, QED 0.52
Compound (SMILES): O=C(CCC(=O)N1CCC[C@H]1C(=O)O)NCc1ccc(Cl)cc1
InChIKey: CYDZCFWTMBKLOW-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: inhibition of rat cortex POP
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.79, ALogP 1.81, HBA 3, HBD 2, PSA 86.71, QED 0.83
Compound (SMILES): C#CCn1c(Cc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3
InChIKey: YRLCPWQSAKTTCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 352.43, ALogP 3.7, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): C#CCn1c(Cc2ccc(F)cc2)nc2sc(C)c(C)c2c1=O
InChIKey: SLHMZODZQTWRLA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 326.4, ALogP 3.44, HBA 4, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): C#CCn1c(C)nc2sc(C)c(C)c2c1=O
InChIKey: AGRWNSORBOAUIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 232.31, ALogP 2.02, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): C#CCn1c(-c2ccccc2)nc2sc(C)c(C)c2c1=O
InChIKey: QCAGZHQYMFWBKP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 30 mins by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 294.38, ALogP 3.38, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): C#CCn1c(C)nc2sc3c(c2c1=O)CCCC3
InChIKey: FEEUAWDAXNCKPL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 30 mins by scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 258.35, ALogP 2.28, HBA 4, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): C#CCOc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: IDQDDPWQSWZQAU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 30 mins by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 320.42, ALogP 4.25, HBA 4, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): C#CCn1c(C)nc2sc3c(c2c1=O)CCC3
InChIKey: CMMKUYQPYGCJOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 244.32, ALogP 1.89, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): C#CCn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIKey: DAOFCEWFDCXCFW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 306.39, ALogP 3.25, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(C1CCCN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: HDRSLHFTJYMQIL-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig brain POP
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 314.43, ALogP 2.62, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=C(CCCc1ccccc1)C1=C(C(=O)N2CCCC2)CCC1
InChIKey: DUSSBJYVAXLFPD-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig brain POP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 311.43, ALogP 3.68, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCOC1
InChIKey: OIIODKSJNHJSQI-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9XTA2
Assay: Inhibition of bovine brain POP
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 304.35, ALogP 1.6, HBA 4, HBD 0, PSA 59.08, QED 0.85
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1CCCC1
InChIKey: OPGLCXSPDRPQFL-VWAQSERHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: inhibition of rat cortex POP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.48, ALogP 3.18, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: FSZXXIKEXZAOLC-DQEYMECFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig POP
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 485.58, ALogP 4.53, HBA 5, HBD 0, PSA 83.72, QED 0.44
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1CCSC1
InChIKey: NXSXRIHXEQSYEZ-KNJMJIDISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 384.55, ALogP 3.48, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): c1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c(NCc2ccncc2)c1
InChIKey: IQVQCEHRAJVTIU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.43, ALogP 4.26, HBA 8, HBD 2, PSA 94.33, QED 0.49
Compound (SMILES): c1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c(NCc2ccncc2)c1
InChIKey: WDODXHIHBXLMFI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 387.4, ALogP 4.22, HBA 8, HBD 2, PSA 94.33, QED 0.51
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: VJDNUCLKCQKXMM-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.37, ALogP 2.41, HBA 3, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): O=C1NC(=O)C(=O)C(=O)N1
InChIKey: HIMXGTXNXJYFGB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 142.07, ALogP -2.08, HBA 4, HBD 2, PSA 92.34, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)C(=O)N1CCC[C@H]1C(=O)N1CCCCC1
InChIKey: WUNYNTXSIZNFGV-DQEYMECFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig brain POP
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 477.61, ALogP 4.24, HBA 4, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): c1ccc(-c2nnc(CSc3nc4ccccc4[nH]3)o2)cc1
InChIKey: JHRALBGFEUFYOK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.37, ALogP 3.91, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): O=C(CCC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCCCC1
InChIKey: LDDMGGLOKDROFB-DQEYMECFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig brain POP
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 467.65, ALogP 4.08, HBA 3, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1CCCC1
InChIKey: GIAAMKCACACNCN-WHZJULEDSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: inhibition of rat cortex POP
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 366.51, ALogP 3.57, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: HOBVZMQAUGVFAM-WMZOPIPTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9XTA2
Assay: Inhibition of bovine brain POP
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 360.45, ALogP 2.23, HBA 3, HBD 2, PSA 86.71, QED 0.74
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1
InChIKey: XRXFKEILBVBZIC-AZUAARDMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUR6
Assay: Inhibition of mouse brain POP
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 378.43, ALogP 2.94, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIKey: FBBDNWMDZMLEFA-GJZGRUSLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9XTA2
Assay: Inhibition of bovine brain POP
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 344.37, ALogP 1.5, HBA 5, HBD 0, PSA 83.99, QED 0.77
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: SLQJROKDILJWGH-SBUREZEXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUR6
Assay: Inhibition of mouse brain POP
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 474.57, ALogP 2.67, HBA 5, HBD 4, PSA 144.33, QED 0.26
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCSC1
InChIKey: UJBOEHNGHKEEQC-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9XTA2
Assay: Inhibition of bovine brain POP
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 320.41, ALogP 2.32, HBA 4, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CC[S+]([O-])C1
InChIKey: BEKYTVSHBMXCAV-JRQMZCAUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9XTA2
Assay: Inhibition of bovine brain POP
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 336.41, ALogP 1.34, HBA 4, HBD 0, PSA 72.91, QED 0.78
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1C=CCC1
InChIKey: CAVWQUMKHKUJAO-WHZJULEDSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: inhibition of rat cortex POP
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 364.49, ALogP 3.7, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1CC=CC1
InChIKey: FRAPXLCDNLJTFN-WHZJULEDSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: inhibition of rat cortex POP
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 364.49, ALogP 3.35, HBA 2, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccccc1)N1[C@H](C(=O)n2cccc2)C[C@@H]2CCCC[C@@H]21
InChIKey: MASOCVYRNDTIKP-WHZJULEDSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: inhibition of rat cortex POP
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 362.47, ALogP 4.09, HBA 3, HBD 0, PSA 42.31, QED 0.83
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1CCCO1
InChIKey: VKJIFNGYVOYFIA-KNJMJIDISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: inhibition of rat cortex POP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.48, ALogP 3.11, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=S)N1CCSC1
InChIKey: KYZRUJHTCAYTCM-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human placenta POP
Measurement: Ki = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 304.48, ALogP 2.87, HBA 4, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1C(=O)CCl)OCc1ccccc1
InChIKey: CELHGWJIJZCJPA-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9XTA2
Assay: Inhibition of bovine brain POP
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 338.79, ALogP 1.71, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCC[C@H]1CO
InChIKey: LOQZMNRVCPCVIX-HOTGVXAUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9XTA2
Assay: Inhibition of bovine brain POP
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 332.4, ALogP 1.77, HBA 4, HBD 1, PSA 70.08, QED 0.91
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(CCC)C1C2
InChIKey: LKLDMKAWSUSARS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 344.5, ALogP 4.48, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(CN(CC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: PQAZOSKFSMTNGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 530.67, ALogP 6.91, HBA 6, HBD 1, PSA 81.01, QED 0.14
Compound (SMILES): c1ccc2c(NCCCCCCCCCNc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: SOARTDIDZFKTKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 416.61, ALogP 6.76, HBA 4, HBD 2, PSA 49.84, QED 0.32
Compound (SMILES): c1ccc2c(NCCCCCCCCCCNc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: VJYJWGAJWFCCLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 430.64, ALogP 7.15, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): c1ccc(NCCCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: RSFASIHHCGSKEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 457.71, ALogP 8.54, HBA 3, HBD 2, PSA 36.95, QED 0.22
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccnc2c1
InChIKey: CRJKPYBOKIRWEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 438.62, ALogP 7.14, HBA 4, HBD 2, PSA 49.84, QED 0.26
Compound (SMILES): Cc1ccc2nc3c(c(Nc4ccccc4)c2c1)CCCC3
InChIKey: KSVGHHUWOHOEOT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 288.39, ALogP 5.17, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): CC(C)COC[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)[O-].[Na+]
InChIKey: SGAKODIXAHVUKL-LFELFHSZSA-M
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 287.36, ALogP 1.04, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): C1c2c(-c3nnn[nH]3)n[nH]c2[C@H]2C[C@@H]12
InChIKey: DKSPRNJUDCWTID-IMJSIDKUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 188.19, ALogP 0.25, HBA 4, HBD 2, PSA 83.14, QED 0.67
Compound (SMILES): C[C@H]1[C@H]2Cc3c(-c4nnn[nH]4)n[nH]c3[C@@H]12
InChIKey: SOPWSSMPKDHAFO-RPDRRWSUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 202.22, ALogP 0.5, HBA 4, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): CCC(C)C(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JOIUUNDRSZOUJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 2495 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: ZVPBSBNCFUFURP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 312.44, ALogP 2.59, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)CC
InChIKey: LOFVHDSPKRGLMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 312.44, ALogP 2.73, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CCCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C
InChIKey: WYSWMHFXVFMYFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 312.44, ALogP 2.73, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCC(CC(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WOMSXLSQHHFTQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCC(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LRAQKUJCOXKVHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCCC(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HDHLPKXNAXCWMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 298.41, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(C4CCCCC4)c13)CNC2=O
InChIKey: BVMNEXLWCLAYGS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 494.64, ALogP 6.28, HBA 5, HBD 1, PSA 61.08, QED 0.36
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CC4CCCCC4)c13)CNC2=O
InChIKey: YOSNZLGNAZKSBX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 508.67, ALogP 6.36, HBA 5, HBD 1, PSA 61.08, QED 0.35
Compound (SMILES): C=CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: GKJXGTUYSYXWBQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 452.56, ALogP 4.96, HBA 5, HBD 1, PSA 61.08, QED 0.45
Compound (SMILES): CCOCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: ASSVMZXJIAJLTL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484.6, ALogP 4.82, HBA 6, HBD 1, PSA 70.31, QED 0.41