lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCCCN1CCOCC1)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: LTZVLHHIAUKGBP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 439.54, ALogP 2.51, HBA 6, HBD 2, PSA 91.76, QED 0.45
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3cccc(C(F)(F)F)c3)ccc1-2
InChIKey: UXXMLBCKPFGXMY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.35, ALogP 4.98, HBA 3, HBD 1, PSA 38.91, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)c1nc2ncccc2o1
InChIKey: DHIDQCCQFGXPGP-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Binding affinity for fatty acid amide hydrolase
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 406.57, ALogP 7.55, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): O=S(=O)(/C=C/c1ccc(O)c(O)c1)CS(=O)(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: ZWYMHLMQJIRSFD-KQQUZDAGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against 3'processing of HIV-1 Integrase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.44, ALogP 1.94, HBA 8, HBD 4, PSA 149.2, QED 0.53
Compound (SMILES): Nc1nc(Nc2cccc(Cl)c2)nc(-c2ccnc(NCCCO)c2)n1
InChIKey: GASCNUBLHQPAMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin dependent kinase (CDK1)
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.83, ALogP 2.71, HBA 8, HBD 4, PSA 121.87, QED 0.47
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ABQSJCCISLWTEW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 535.69, ALogP 4.28, HBA 8, HBD 3, PSA 103.88, QED 0.35
Compound (SMILES): C[C@H](C#N)NC(=O)O[C@@H](C)CC1CCCCC1
InChIKey: GMJXHTSWDYHBCL-MNOVXSKESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 238.33, ALogP 2.98, HBA 3, HBD 1, PSA 62.12, QED 0.82
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)N(C)N(C)C#N
InChIKey: TZAHYSFCHCPDPM-NSHDSACASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 253.35, ALogP 2.74, HBA 4, HBD 0, PSA 56.57, QED 0.44
Compound (SMILES): N#CC(=C1Nc2ccccc2N1)c1nc(Cl)ncc1Br
InChIKey: QKFNMSOBQVYUQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.59, ALogP 3.62, HBA 5, HBD 2, PSA 73.63, QED 0.61
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: WLFMHNCEKPWCEA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 531.53, ALogP 7.06, HBA 5, HBD 3, PSA 82.18, QED 0.24
Compound (SMILES): CN(C)C1CCN(C(=O)Cn2c(C3CCCCC3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIKey: UIQOIFPJTWFZTA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 493.69, ALogP 5.99, HBA 4, HBD 1, PSA 65.78, QED 0.54
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: QTMASMKMHNYBIC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 494.64, ALogP 4.99, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: PGLZJHICUYCCJE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 550.7, ALogP 5.15, HBA 8, HBD 3, PSA 109.87, QED 0.28
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCCN)n1
InChIKey: RADOLOVYQGMCSK-RVDMUPIBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 324.41, ALogP 2.65, HBA 7, HBD 3, PSA 99.65, QED 0.57
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccc(Cl)c2)n1
InChIKey: IRJZMMMMXQUTQV-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.91, ALogP 5.19, HBA 6, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(N2CCNCC2)n1
InChIKey: GPFQNWAFDISNFD-FOWTUZBSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 336.42, ALogP 2.3, HBA 7, HBD 2, PSA 76.87, QED 0.81
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCCN2CCOCC2)n1
InChIKey: GPHQDNLVDUOSJI-XDJHFCHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 394.5, ALogP 3.02, HBA 8, HBD 2, PSA 86.1, QED 0.57
Compound (SMILES): OCCCNc1cncc(-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: RITLUZRZBLXNNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin dependent kinase (CDK1)
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 407.48, ALogP 2.31, HBA 9, HBD 3, PSA 108.32, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCS(=O)(=O)CC3)c2c1
InChIKey: KBRMMPNHNZOTJS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 529.06, ALogP 4.96, HBA 5, HBD 1, PSA 96.68, QED 0.5
Compound (SMILES): CCCC(CCC)N1CCn2c(=O)n(-c3ccc(Cl)cn3)c3nc(C)cc1c32
InChIKey: UBFNQLMFHYDCIG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.93, ALogP 4.33, HBA 6, HBD 0, PSA 55.95, QED 0.62
Compound (SMILES): CCOCCCNC(=O)c1cc(NC(=O)Nc2cccc(Cl)c2)ccc1N(C)C
InChIKey: KTSSYRXXUBATJX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against beta-site APP cleaving enzyme (BACE-1) by fluorescence resonance energy transfer assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 418.93, ALogP 4.21, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: PYBPORWWSICOQW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation by scintillation counter
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 337.38, ALogP 1.91, HBA 6, HBD 1, PSA 77.09, QED 0.62
Compound (SMILES): CCCCN1CCn2c(=O)n(-c3ccc(OC)cc3)c3nc(C)cc1c32
InChIKey: DADJALAGBHKHOC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 352.44, ALogP 3.12, HBA 6, HBD 0, PSA 52.29, QED 0.71
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCCCC1.O=C(O)C(F)(F)F
InChIKey: LSYKHZOLABRHPU-GUTACTQSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 397.49, ALogP 3, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(OC)nc21
InChIKey: YCQLAOZLNOWXCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.51, ALogP 3.86, HBA 7, HBD 1, PSA 105.09, QED 0.56
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(C(C)(C)C)cc3Cl)ccc2O1
InChIKey: HHBHDUVYOAOZPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 432.94, ALogP 5.65, HBA 4, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SDJKZQGULMYBGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to Serotonin 5-HT1A receptor from rat brain cortex
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 435.45, ALogP 2.57, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)c4ccccc34)cc2C(=O)N(C)c2cccnc21
InChIKey: HVGMCKJBWSKKBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 468.51, ALogP 4.7, HBA 6, HBD 1, PSA 95.86, QED 0.44
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: CVHHHTQDCPXBGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 474.86, ALogP 5.3, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): CCCC(CCC)N1CCn2c(=O)n(-c3ccc(C(=O)OC)cc3)c3nc(C)cc1c32
InChIKey: WDDJMUHMBSJFAY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 422.53, ALogP 4.07, HBA 7, HBD 0, PSA 69.36, QED 0.54
Compound (SMILES): CCCC(OC)N1CCn2c(=O)n(-c3ccc(C(F)(F)F)cc3)c3nc(C)cc1c32
InChIKey: QFKKUPZUHVQGOS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.44, ALogP 4.11, HBA 6, HBD 0, PSA 52.29, QED 0.62
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C=[N+]=[N-]
InChIKey: ZVZBWWAGIFGRBU-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Irreversible inhibition of fatty acid amide hydrolase; range=. 5-6 nM
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 328.5, ALogP 6, HBA 1, HBD 0, PSA 53.47, QED 0.12
Compound (SMILES): CC(C)(/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)CO)CCCCO
InChIKey: KPNVBWQBPOZTHS-YFQJOWIPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against fatty acid amide hydrolase
Measurement: IC50 ~ 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 422.61, ALogP 4.64, HBA 5, HBD 3, PSA 86.99, QED 0.17
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(OC)cc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: MOSPFLQQFAUCCI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 3.27, HBA 7, HBD 1, PSA 86.32, QED 0.45
Compound (SMILES): CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: POSDSPVRJAJSEI-SSGANFLRSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against steroid sulfatase in placental microsomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.52, ALogP 3.05, HBA 4, HBD 2, PSA 89.62, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)N1CCCC1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: NOFCQOQRVXQPFU-SGIIKHNDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 427.5, ALogP 3.1, HBA 3, HBD 1, PSA 66.64, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cn1
InChIKey: WBGHILJNPORNCB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 331.71, ALogP 4.53, HBA 5, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): Clc1ccc(-c2noc(-c3sccc3Cl)n2)cn1
InChIKey: WANXSMAQHBOXBV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 298.15, ALogP 4.17, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIKey: BDWVJQLEYVUBNR-QHBRNMCNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 616.71, ALogP -1.81, HBA 9, HBD 9, PSA 280.34, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SEJYUEISOCTKKB-SABPYFDQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 919.04, ALogP -1.35, HBA 12, HBD 12, PSA 375.84, QED 0.05
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(C(F)(F)F)cc1
InChIKey: GVSHHAFALNJOOR-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPARalpha expressed in HepG2 cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.27, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: TZDPFLXVSPNOLW-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPARalpha expressed in HepG2 cells
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.3, ALogP 2.77, HBA 3, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): C[N+]1(C)[C@H](/C=C/c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1.[I-]
InChIKey: QCKUBSRAOIGPSY-LBYBYUCNSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.48, ALogP 5.41, HBA 0, HBD 0, PSA 0, QED 0.66
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3scnc3C)cc2)C(=O)C2CCCCC2)c1
InChIKey: MGHFTXIGFNLDGY-YTEMWHBBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 500.66, ALogP 6.92, HBA 5, HBD 0, PSA 59.5, QED 0.25
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CC(c2ccccc2)=C3)n(Cc2ccccc2)c1=O
InChIKey: ULFOXVWHSODZOV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.47, ALogP 3.37, HBA 6, HBD 0, PSA 61.82, QED 0.52
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3ccccc3)ccc1-2
InChIKey: HCSUQPUKGADGKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.35, ALogP 3.96, HBA 3, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc3c(c2)Cc2sc(N)nc2-3)c(OC)c1.I
InChIKey: BBMPCWOHOWPSAF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 324.41, ALogP 3.98, HBA 5, HBD 1, PSA 57.37, QED 0.62
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc2c(c1)-c1nc(O)c3ccccc3c1C2
InChIKey: GEWVMOXUEAAXPD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.43, ALogP 2.78, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-LLVKDONJSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): NCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: GTIQUXGQYVTWOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.39, ALogP 3.93, HBA 5, HBD 2, PSA 76.97, QED 0.58
Compound (SMILES): CCC(SCCc1c(CO)oc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1
InChIKey: ANAJKRIABHPZSH-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 476.59, ALogP 6.02, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): CON(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: CEGQBPRPWLXVPH-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 417.46, ALogP 2.49, HBA 4, HBD 1, PSA 75.87, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: PDJHJNIKXHBBMQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 330.72, ALogP 5.14, HBA 4, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: NKKJIOSARRJUAJ-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JJJBVNGHJNHOOJ-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.45, ALogP 2.7, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): O=C(O)COc1cccc2c(CCSCC(c3ccccc3)c3ccccc3)coc12
InChIKey: CQOFRNNKYWCWSK-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.54, ALogP 6, HBA 4, HBD 1, PSA 59.67, QED 0.31
Compound (SMILES): O=C(O)COc1cccc2c(CCCSC(c3ccccc3)c3ccccc3)coc12
InChIKey: VGCNWPGNHRONEY-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.54, ALogP 6.35, HBA 4, HBD 1, PSA 59.67, QED 0.3
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](Cn1cnnn1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YDIRSUGWDVKQQV-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 412.44, ALogP 2.16, HBA 6, HBD 1, PSA 89.93, QED 0.67
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccc(F)cc3)cc2)C(=O)C(C)C)c1
InChIKey: YKXUVAIEIMRBDE-SOUYSHIPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.55, ALogP 6.37, HBA 3, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: CEPQCJFDTGQKDN-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase at 37 degree C pH 7.4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.47, ALogP 1.45, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): C[N+]1(C)[C@H](/C=C/c2ccccc2)CCC[C@H]1/C=C/c1ccccc1.[I-]
InChIKey: QCKUBSRAOIGPSY-NFVLQVRBSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.48, ALogP 5.41, HBA 0, HBD 0, PSA 0, QED 0.66
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1
InChIKey: AIJDWAIGSZBDMN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRalpha (Liver X receptor)
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 370.41, ALogP 4.09, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): CCOP(=O)(c1ccc(C)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: USYXNFCQBGQYRW-QOBPCVTDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 41.78 nM (pChEMBL 7.380000114440918)
Descriptors: MW 374.38, ALogP 2.78, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): c1ccc(CNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1
InChIKey: WHEXMOHKCSLLDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.45, ALogP 6.17, HBA 4, HBD 1, PSA 50.95, QED 0.4
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc2ccccc2c1
InChIKey: GVMPFDAQXKKAHY-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPARalpha expressed in HepG2 cells
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.33, ALogP 3.91, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CCCC(CCC)N1CCn2c(=O)n(-c3ccccc3OC)c3nc(C)cc1c32
InChIKey: LWIGGBRZJLEERX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 394.52, ALogP 4.29, HBA 6, HBD 0, PSA 52.29, QED 0.6
Compound (SMILES): COCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: NIPCIPPCYCWLAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 4.62, HBA 5, HBD 1, PSA 60.18, QED 0.52
Compound (SMILES): O=C(O)COc1cccc2c(CCSC(c3ccccc3)(c3ccccc3)C(F)(F)F)c(CO)oc12
InChIKey: UQAGCAUWYZNISV-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 516.54, ALogP 6.17, HBA 5, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCSC1.O=C(O)C(F)(F)F
InChIKey: WGFKSBGMAMLXIJ-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 401.51, ALogP 2.52, HBA 4, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: ZXHAIOXNVXLXCV-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 408.48, ALogP 2.51, HBA 4, HBD 1, PSA 90.43, QED 0.82
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: RWIXFHUXVURZCZ-SSTWWWIQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against steroid sulfatase in placental microsomes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 381.49, ALogP 2.49, HBA 5, HBD 2, PSA 98.85, QED 0.84
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2cc(N)ccc2C[C@@H]1C(=O)NO
InChIKey: DPQCHTZYBRQXQC-KUFXBUICSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.39, ALogP 2.06, HBA 6, HBD 3, PSA 114.12, QED 0.29
Compound (SMILES): C/C=C/c1ccc(-c2cccc(CO[C@]3(C(=O)O)C[C@@H](O)[C@H](O)[C@H](O)C3)c2)cc1
InChIKey: GYDUJLBJHHFYQC-JKDYDRBWSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory concentration against selectin P in Biacore assay
Measurement: IC50 <= 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 398.46, ALogP 2.6, HBA 5, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): O=S(=O)(c1cc2c(cc1F)-c1nc(O)c3ccccc3c1C2)n1ccnc1
InChIKey: LLBWIKDWKSJTFU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.39, ALogP 3.08, HBA 6, HBD 1, PSA 85.08, QED 0.51
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3ccccc3F)ccc1-2
InChIKey: OUASRKMIHSVMQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 282.34, ALogP 4.1, HBA 3, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3ccc4c(c3)OCO4)ccc1-2
InChIKey: JGJYIETUMOXLNK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 308.36, ALogP 3.69, HBA 5, HBD 1, PSA 57.37, QED 0.58
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3ccc(Cl)c(Cl)c3)ccc1-2
InChIKey: HZIVLKOEYMXBTI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.24, ALogP 5.27, HBA 3, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCOCC1.O=C(O)C(F)(F)F
InChIKey: QVAYMFRKRLYYBB-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.47, ALogP 1.85, HBA 4, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): CCN(CC)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VNMZRJBJBCJYAO-SGIIKHNDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 429.51, ALogP 3.34, HBA 3, HBD 1, PSA 66.64, QED 0.73
Compound (SMILES): CNC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: COJVQCUDQVAVQA-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 387.43, ALogP 2.22, HBA 3, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): FC(F)(F)c1cccc(-c2noc(-c3sccc3Cl)n2)c1
InChIKey: DLDDJYOIHGXTOV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.72, ALogP 5.14, HBA 4, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): Clc1ccc(-c2noc(-c3sccc3Cl)n2)cc1Cl
InChIKey: QVTGACQBGLBVLV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.61, ALogP 5.43, HBA 4, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3cn(-c4nccs4)c4ccccc34)CC2)c1.O=C(O)C(F)(F)F
InChIKey: XNQXMDCVZLRYTO-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 416.55, ALogP 4.57, HBA 5, HBD 1, PSA 64.15, QED 0.53
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(C)nc21
InChIKey: VVGYTKPWIXNEOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.51, ALogP 4.16, HBA 6, HBD 1, PSA 95.86, QED 0.61
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(C)(C)C)cc3Cl)ccc2O1
InChIKey: SGOMNGUCMIYNTA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.97, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.48
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2ccccn2)CC1
InChIKey: QOFWCJWEWVROMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to Serotonin 5-HT1A receptor from rat brain cortex
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 368.44, ALogP 0.94, HBA 6, HBD 0, PSA 65.98, QED 0.57
Compound (SMILES): O=C(C(=O)c1ccccc1)c1ccccc1
InChIKey: WURBFLDFSFBTLW-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 210.23, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): O=C(c1cccs1)C(O)c1cccs1
InChIKey: OGWZIOZTPNLTCR-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 5610 nM (pChEMBL 5.25)
Descriptors: MW 224.31, ALogP 2.73, HBA 4, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=S(=O)([O-])c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12.[Na+]
InChIKey: BJDIKZFNYGQVNH-UHFFFAOYSA-M
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.33, ALogP 2.76, HBA 4, HBD 2, PSA 87.49, QED 0.53
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CC(CC)=C3)n(Cc2ccccc2)c1=O
InChIKey: VRCZHWKFFVQSEO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 2.63, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3cccc(F)c3)ccc1-2
InChIKey: JBFBJDOFHGDGQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 4.1, HBA 3, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3ccccc3-c3cccs3)ccc1-2
InChIKey: ICBJDCCSUJGMNR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 346.48, ALogP 5.69, HBA 4, HBD 1, PSA 38.91, QED 0.45
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-ZWKOTPCHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CCCCCCCn1cc2c(N)ncnc2n1
InChIKey: ZAXCNLRZRWVQML-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory constant against bovine spleen Adenosine deaminase
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 233.32, ALogP 2.38, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CCCCNC(=O)[C@@H](NC(=O)[C@@H]1C(=O)N(CC)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIKey: LJQSJZUBYZIPHW-OVNATMPLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 713, ALogP 1.82, HBA 8, HBD 6, PSA 186.04, QED 0.07
Compound (SMILES): CCCCNC(=O)[C@@H](NC(=O)[C@H]1[C@H]([C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)CC(=O)N1C)C(C)C
InChIKey: PLLLMPIFDXSMBW-LPSPMJPZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 698.97, ALogP 1.57, HBA 8, HBD 6, PSA 186.04, QED 0.1
Compound (SMILES): CCCCNC(=O)[C@@H](NC(=O)[C@@H]1OCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIKey: JDHQSWMNLJMUKT-VJSPYQHWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 671.95, ALogP 2.13, HBA 8, HBD 6, PSA 174.96, QED 0.1
Compound (SMILES): FC(F)(F)Oc1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: VQJZUMHDYQXTTI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.72, ALogP 5.02, HBA 5, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): COc1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: XHKKPCUXEOJBSX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 292.75, ALogP 4.13, HBA 5, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3occc3Br)n2)nc1
InChIKey: SYMWZIQCLDZKKV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 360.09, ALogP 4.17, HBA 5, HBD 0, PSA 64.95, QED 0.69
Compound (SMILES): CC(c1ccccc1)(c1ccccc1)S(=O)(=O)CCc1c(CO)oc2c(OCC(=O)O)cccc12
InChIKey: MBZZAZPECJKQCO-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 494.57, ALogP 4.31, HBA 6, HBD 2, PSA 114.04, QED 0.34
Compound (SMILES): CN(C)NC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: GZUKLFKXERSHHE-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.47, ALogP 2.07, HBA 4, HBD 2, PSA 78.67, QED 0.71
Compound (SMILES): COc1ccc(P(=O)(OCCc2ccccn2)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: TZNUGSCRBFBAFR-PXWGLLCJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 467.46, ALogP 3.1, HBA 6, HBD 2, PSA 100.99, QED 0.3
Compound (SMILES): CN[C@@H](CCCCCCc1ccccc1)CCc1ccccc1
InChIKey: SJILKILFLSZWID-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.5, ALogP 5.4, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CN[C@H](CCCCCCc1ccccc1)CCc1ccccc1
InChIKey: SJILKILFLSZWID-JOCHJYFZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.5, ALogP 5.4, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): Nc1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: BIBLEFNXUYTZIB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 248.28, ALogP 3.09, HBA 3, HBD 2, PSA 59.14, QED 0.47
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(C)c3)cc2)C(=O)C2CCCCC2)c1
InChIKey: GNJHEFISHZEUPG-KNTRCKAVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.61, ALogP 6.96, HBA 3, HBD 0, PSA 46.61, QED 0.28
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: PAWPYIRHUFVTHJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 468.53, ALogP 4.41, HBA 5, HBD 2, PSA 68.7, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: RNDOBIYDOQJUSG-NIEJSUMHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 586.8, ALogP 1.67, HBA 7, HBD 6, PSA 173.93, QED 0.15
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: GPLMKVIDPMVWFS-SAEJZUBTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 600.78, ALogP 0.85, HBA 8, HBD 6, PSA 191, QED 0.14
Compound (SMILES): O=[N+]([O-])c1ccc(-c2noc(-c3occc3Cl)n2)cc1
InChIKey: VAJJDOMFYBTINV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 291.65, ALogP 3.56, HBA 6, HBD 0, PSA 95.2, QED 0.54
Compound (SMILES): Clc1ccc(-c2noc(-c3occc3Br)n2)cc1
InChIKey: XJAWNFCAHCKUCE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 325.55, ALogP 4.41, HBA 4, HBD 0, PSA 52.06, QED 0.7
Compound (SMILES): CCCCCCCCCCn1cc2c(N)ncnc2n1
InChIKey: OMENAFKETKJPHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant His-tagged VEGFR2 assessed as infrared absorption
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 275.4, ALogP 3.55, HBA 5, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): O=C(O)COc1cccc2c(CSCC(c3ccccc3)c3ccccc3)coc12
InChIKey: QAMJPTABDUNWIG-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 418.51, ALogP 5.96, HBA 4, HBD 1, PSA 59.67, QED 0.36
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: KKKFCCNALQNDDX-APTPAJQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 405.42, ALogP 2.47, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): Clc1ccc(-c2noc(-c3occc3Cl)n2)nc1
InChIKey: HBEGOHSMVWAPMK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 282.09, ALogP 3.7, HBA 5, HBD 0, PSA 64.95, QED 0.72
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Br)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: LCTDWKXSEKLVNB-JPVZDGGYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 428.35, ALogP 3.46, HBA 4, HBD 1, PSA 86.46, QED 0.78
Compound (SMILES): O=C(O)COc1cccc2c(CCCSCCC(c3ccccc3)c3ccccc3)coc12
InChIKey: XGEZAYLQGHBZBR-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 460.6, ALogP 6.78, HBA 4, HBD 1, PSA 59.67, QED 0.24
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
InChIKey: NSUUUQRFPXZFLI-ZPCMSWJYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 414.59, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Br)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: CFZKPYJJGYQRFD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 661.52, ALogP 6.87, HBA 6, HBD 2, PSA 105.17, QED 0.17