lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)nn1
InChIKey: PZVTWWKRIHYSCB-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.38, ALogP 3.54, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cccc3[nH]ccc23)nn1
InChIKey: WWJUMKBYECETBC-STQMWFEESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3cc[nH]c3c2)nn1
InChIKey: GXDHZTRIXRWLLN-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): Cc1cc2cc(-c3ccc(N4C[C@@H]5C[C@H]4CN5C)nn3)ccc2[nH]1
InChIKey: PVRYQEGJMHZJRA-HOTGVXAUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.41, ALogP 2.83, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccccc2)cn1
InChIKey: RKHDYSPQWSSHAH-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 266.35, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCOCC5)cc4)CC3)CC2)c1C
InChIKey: QOWJHUFMPPFELP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 584.74, ALogP 2.7, HBA 8, HBD 2, PSA 119.49, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCN(C6CC6)CC5)cc4)CC3)CC2)c1C
InChIKey: HWZVYNMATDDRGV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 623.82, ALogP 3.14, HBA 8, HBD 2, PSA 113.5, QED 0.36
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)cc2)CC1
InChIKey: TWUHFGMOEBVGGW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 641.84, ALogP 2.63, HBA 9, HBD 2, PSA 122.73, QED 0.31
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)Nc4ccccc4)CC3)cc2)CC1
InChIKey: WVNVANHURONWTG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 544.67, ALogP 2.3, HBA 8, HBD 3, PSA 128.28, QED 0.32
Compound (SMILES): CN1CC2C(=NO[C@H]2CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: GHPKBFZQNLPFFZ-BIGUYTSMSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from adrenergic Alpha-2C receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 402.54, ALogP 3.19, HBA 5, HBD 0, PSA 31.31, QED 0.77
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2cnccn2)CC1
InChIKey: LZVLSPCMSRJJKT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 558.66, ALogP 0.87, HBA 10, HBD 2, PSA 145.27, QED 0.39
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@@]3(C)O[C@]3(C)OC(C)(C)[C@](C)(O)[C@@](C)(O)[C@H]3O)cc2O)cc1O
InChIKey: CHXGEQWNFRZIOC-DTGSAVRCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 724.8, ALogP 1.78, HBA 15, HBD 9, PSA 245.29, QED 0.16
Compound (SMILES): O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: RATQVALKDAUZBW-UEKZKNBCSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 788.58, ALogP 0.7, HBA 22, HBD 13, PSA 377.42, QED 0.06
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey: YPWHZCPMOQGCDQ-CXWQUDHASA-N
Target: Lysozyme C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00697
Assay: Inhibitory effect of compound on the release of lysozyme in rat neutrophils stimulated with fMLP/CB
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.38, ALogP -0.24, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey: PEFNSGRTCBGNAN-RQXATKFSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.38, ALogP -0.24, HBA 11, HBD 7, PSA 190.28, QED 0.26
Compound (SMILES): C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1Oc1c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: BHANFSTVPUHAOJ-PFBXEURZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase integration
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 464.38, ALogP 0.19, HBA 12, HBD 8, PSA 210.51, QED 0.24
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O
InChIKey: ITVGXXMINPYUHD-CUVHLRMHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 612.58, ALogP -1.34, HBA 15, HBD 9, PSA 245.29, QED 0.14
Compound (SMILES): NC(=O)c1ccc2c(c1)CCO[C@@H]2CCN1CC=C(c2c[nH]c3c(F)cccc23)CC1
InChIKey: PNTQCYZWFHYKJG-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: CBGUOGMQLZIXBE-XGQKBEPLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.98, ALogP 4.1, HBA 5, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: QAGYKUNXZHXKMR-DPOQDUSSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@H](O)CCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1
InChIKey: PJQMINRIJUCTIZ-FKONRUPGSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of complex I activity was determined by NADH oxidase assay using bovine heart submitochondrial particles.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 608.9, ALogP 7.47, HBA 7, HBD 3, PSA 105.45, QED 0.08
Compound (SMILES): CCCN(CCc1ccc(C)cc1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: OGGBZQYMCSUKHZ-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 323.48, ALogP 4.51, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: AZOKEYHMZMZMMU-LHIMUUITSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 527.63, ALogP 2.45, HBA 5, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Nc2ccccc2)C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: BEDRUHFCUYFKFI-GEEUVROYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 545.69, ALogP 4.89, HBA 4, HBD 4, PSA 111.31, QED 0.17
Compound (SMILES): COP(O)(O)(N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C(c1ccccc1)c1ccccc1)OC.O=C(O)C(F)(F)F
InChIKey: DULDWWUXHPMFHX-JDAAGFJYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 595.64, ALogP 2.77, HBA 8, HBD 6, PSA 170.23, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)O)C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: CRCOMZMJVFUATO-LMIIKYDLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 549.65, ALogP 2.17, HBA 5, HBD 5, PSA 165.68, QED 0.15
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: GBJAPONOZACOEH-ZFGDHOEWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 527.63, ALogP 3.13, HBA 5, HBD 4, PSA 137.61, QED 0.25
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: GXSRNYSAPHELST-LMIIKYDLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 469.59, ALogP 2.74, HBA 4, HBD 4, PSA 125.3, QED 0.3
Compound (SMILES): NC(N)=NCCCC(NCc1c[nH]c2ccccc12)C(=O)O
InChIKey: KCCJNGICTCRAKO-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.37, ALogP 0.76, HBA 3, HBD 5, PSA 129.52, QED 0.28
Compound (SMILES): NC(N)=NCCC[C@@H](NCc1ccc2ccccc2c1)C(=O)O
InChIKey: RSUFXRMHJHYYQG-OAHLLOKOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 314.39, ALogP 1.44, HBA 3, HBD 4, PSA 113.73, QED 0.33
Compound (SMILES): NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)Nc1cccc2ccccc12
InChIKey: MOENHRSRNGVQFI-VWLOTQADSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 439.56, ALogP 4.14, HBA 3, HBD 4, PSA 105.53, QED 0.18
Compound (SMILES): NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)O
InChIKey: RSUFXRMHJHYYQG-HNNXBMFYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 314.39, ALogP 1.44, HBA 3, HBD 4, PSA 113.73, QED 0.33
Compound (SMILES): NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)NCc1c[nH]c2ccccc12
InChIKey: PKLUWFADRRIBQE-DEOSSOPVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 442.57, ALogP 3.15, HBA 3, HBD 5, PSA 121.32, QED 0.15
Compound (SMILES): NC(N)=NCCCNC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc2ccccc2c1
InChIKey: ZDCRJYQOCHAXAK-ROUUACIJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 369.47, ALogP 0.55, HBA 4, HBD 4, PSA 116.97, QED 0.32
Compound (SMILES): C=CCOC(=O)[C@H](CCCN=C(N)N)NCc1ccc2ccccc2c1
InChIKey: YBCMFFPCSDMOGV-SFHVURJKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.45, ALogP 2.08, HBA 4, HBD 3, PSA 102.73, QED 0.2
Compound (SMILES): NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1
InChIKey: LPIIJPUTCIWQJL-VWLOTQADSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.56, ALogP 4.14, HBA 3, HBD 4, PSA 105.53, QED 0.18
Compound (SMILES): NC(N)=NCCC[C@@H](NCc1c[nH]c2ccccc12)C(=O)O
InChIKey: KCCJNGICTCRAKO-CYBMUJFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.37, ALogP 0.76, HBA 3, HBD 5, PSA 129.52, QED 0.28
Compound (SMILES): COc1ccc(CN[C@H](CCCN=C(N)N)C(=O)O)c(Cl)c1OC
InChIKey: CXYVXCLOQCKJCH-SNVBAGLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.83, ALogP 0.95, HBA 5, HBD 4, PSA 132.19, QED 0.28
Compound (SMILES): COc1ccc(CN[C@H](CCCN=C(N)N)C(=O)O)cc1OC
InChIKey: QHQBLLAISBIVRN-LLVKDONJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 0.3, HBA 5, HBD 4, PSA 132.19, QED 0.28
Compound (SMILES): COc1ccc(CNC(CCCN=C(N)N)C(=O)O)cc1OC
InChIKey: QHQBLLAISBIVRN-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 0.3, HBA 5, HBD 4, PSA 132.19, QED 0.28
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(N)c1
InChIKey: YQKKARBSKVWHQZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Apparent binding affinity constant to beta-2 adrenergic receptor determined using [3H]DHA
Measurement: Kd = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 224.3, ALogP 1.4, HBA 4, HBD 4, PSA 78.51, QED 0.46
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: YCDVEEJCUBEZMD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Apparent binding affinity constant to beta-2 adrenergic receptor determined using [3H]DHA
Measurement: Kd = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 278.18, ALogP 3.12, HBA 3, HBD 3, PSA 52.49, QED 0.8
Compound (SMILES): CNc1cc(C(O)CNC(C)(C)C)ccc1O
InChIKey: JBXKKXNLGHSJEJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Apparent binding affinity constant to beta-2 adrenergic receptor determined using [3H]DHA
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 238.33, ALogP 1.86, HBA 4, HBD 4, PSA 64.52, QED 0.6
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(O)c1
InChIKey: PHSMOUBHYUFTDM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Apparent binding affinity constant to beta-2 adrenergic receptor determined using [3H]DHA
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CC(C)(C)NCC(O)c1ccccc1Cl
InChIKey: YREYLAVBNPACJM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 227.74, ALogP 2.76, HBA 2, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): C[S+]([O-])CCC(N)CS
InChIKey: NIAJBPNCQFEPJW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 167.3, ALogP 0.01, HBA 3, HBD 2, PSA 49.08, QED 0.46
Compound (SMILES): C[S+]([O-])CC(N)CS
InChIKey: AWRDHCOTJGLBTD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 153.27, ALogP -0.38, HBA 3, HBD 2, PSA 49.08, QED 0.43
Compound (SMILES): CSCC(N)CS
InChIKey: GADXTSWJIRSQST-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 137.27, ALogP 0.61, HBA 3, HBD 2, PSA 26.02, QED 0.56
Compound (SMILES): CSCCC(N)CS
InChIKey: NSPBTQHSHXESOT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human placenta using AlabetaNA as substrate
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 151.3, ALogP 1, HBA 3, HBD 2, PSA 26.02, QED 0.59
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(-n2cc(CCC3CCNCC3)c3ccccc32)cc1
InChIKey: HFSOOUWWUZJQOW-WLHGVMLRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 304.44, ALogP 4.56, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.Oc1ccc2c(CCC3CCNCC3)c[nH]c2c1
InChIKey: SZOBBASBYGQYRQ-WLHGVMLRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 3, PSA 48.05, QED 0.78
Compound (SMILES): O=C(O)/C=C/C(=O)O.Oc1ccc2[nH]cc(CCC3CCNCC3)c2c1
InChIKey: GFALBLFYNPKAAO-WLHGVMLRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 3, PSA 48.05, QED 0.78
Compound (SMILES): Clc1ccc2[nH]cc(CC3CCNCC3)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: LNLKOBYVBOBFKW-WLHGVMLRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 248.76, ALogP 3.36, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)cc1
InChIKey: JOGFUYPGDLRKHD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Apparent binding affinity constant to beta-2 adrenergic receptor determined using [3H]DHA
Measurement: Kd = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 209.29, ALogP 1.81, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CC(N)CSc1ccccc1
InChIKey: YAUHFKDKQAMMJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 167.28, ALogP 2.13, HBA 2, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): Cc1c(-c2ccc(OS(=O)(=O)O)cc2)n(Cc2c(F)c(F)c(F)c(F)c2F)c2cc(OS(=O)(=O)O)cc(C(F)(F)F)c12
InChIKey: HJYJIOSCEICCNV-UHFFFAOYSA-N
Target: Sulfotransferase 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15709
Assay: Inhibitory activity against dehydroepiandrosterone sulfatase (DHA-STS)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 647.47, ALogP 5.74, HBA 7, HBD 2, PSA 132.13, QED 0.11
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)O
InChIKey: GSFCOAGADOGIGE-BYPYZUCNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 199.1, ALogP -1.1, HBA 4, HBD 4, PSA 130.08, QED 0.42
Compound (SMILES): NC(C/C=C(\c1cccnc1)c1ccc(F)cc1F)C(=O)O
InChIKey: PXVJIHAGSDTPSO-LFYBBSHMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.3, ALogP 2.59, HBA 3, HBD 2, PSA 76.21, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2C1CC(COP(=O)(O)OC2C(O)C(COP(=O)(O)OC3C(O)C(COP(=O)(O)O)CC3n3cnc4c(N)ncnc43)CC2n2cnc3c(N)ncnc32)C(O)C1O
InChIKey: IHEZQQQMZUKPON-UHFFFAOYSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibitory activity to prevent binding of added ppp5'A2'p5'A2'pA2'p5'A3'[32P]p5' (c3 label) to RNase L in human Daudi lymphoblastoid cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 999.73, ALogP -1.51, HBA 27, HBD 11, PSA 468.06, QED 0.05
Compound (SMILES): CCC(N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LFNLOFAQFPNEEA-LFPSWIHMSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.46, ALogP 2.62, HBA 4, HBD 4, PSA 129.72, QED 0.4
Compound (SMILES): CC(C)C[C@@H](CP(=O)(O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LODXGPQGMCHDQW-FKBYEOEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LODXGPQGMCHDQW-FSSWDIPSSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): N[C@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XNPYGVCNHOXQRJ-DSITVLBTSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 494.53, ALogP 3.46, HBA 4, HBD 4, PSA 129.72, QED 0.29
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)C(N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LODXGPQGMCHDQW-LKXRKSRJSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)CP(=O)(O)C(N)Cc1ccccc1)C(=O)O
InChIKey: CSUNWMGDDPWTCI-LKXRKSRJSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): NC(c1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: MCSFXEVFQLCQGU-AXWGZAFASA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.47, ALogP 3.72, HBA 4, HBD 4, PSA 129.72, QED 0.34
Compound (SMILES): N[C@H](c1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZCWSCSISGQAJNC-SGNDLWITSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.5, ALogP 3.59, HBA 4, HBD 4, PSA 129.72, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: HYHWKYMUCMZAME-OWAUWMPXSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 494.53, ALogP 3.9, HBA 4, HBD 4, PSA 129.72, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)CP(=O)(O)C(N)Cc1ccccc1)C(=O)O
InChIKey: DCCFKHXJJKUJCT-APBAKZIRSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 418.43, ALogP 2.23, HBA 4, HBD 4, PSA 129.72, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)C(N)c1ccccc1)C(=O)O
InChIKey: NCJYNTULOJIUPY-HYECRXSHSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 480.5, ALogP 4.03, HBA 4, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)C(N)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YLKFDKFPSCCFCF-PDYHCXRVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 446.48, ALogP 3.39, HBA 4, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)C(N)Cc1ccccc1)C(=O)O
InChIKey: HYHWKYMUCMZAME-ZPVXWVENSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 494.53, ALogP 3.9, HBA 4, HBD 4, PSA 129.72, QED 0.3
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LODXGPQGMCHDQW-BHIFYINESA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): CC(C)c1ccc(C[C@H](CP(=O)(O)C(C)N)C(=O)N[C@@H](C)C(=O)O)cc1
InChIKey: CUZVLZFRSCFAGJ-GMRULEOSSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 384.41, ALogP 2.13, HBA 4, HBD 4, PSA 129.72, QED 0.48
Compound (SMILES): CC(N)P(=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: CWJPVKSBGVPXRD-CTHAPGQVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 418.43, ALogP 2.68, HBA 4, HBD 4, PSA 129.72, QED 0.46
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JDHXZXXLCOKDRZ-AWZUCMKVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 570.63, ALogP 5.12, HBA 4, HBD 4, PSA 129.72, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)C(N)Cc1ccccc1)C(=O)O
InChIKey: VPYSIYYAQWEBJH-ANUFDVCNSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 536.61, ALogP 4.93, HBA 4, HBD 4, PSA 129.72, QED 0.23
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)C(N)Cc1ccccc1)C(=O)O
InChIKey: RPGUTKQPLJSELM-DUGVZXTISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 508.56, ALogP 4.29, HBA 4, HBD 4, PSA 129.72, QED 0.27
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: QPOVWWCINWTVIO-AWZUCMKVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 570.63, ALogP 5.12, HBA 4, HBD 4, PSA 129.72, QED 0.17
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZVUVYJXPSHZSJI-JNLGJKASSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 510.53, ALogP 3.16, HBA 5, HBD 5, PSA 149.95, QED 0.23
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(Br)cc1)CP(=O)(O)[C@@H](C)N)C(=O)O
InChIKey: WRVVJFLQCNNQSS-JBLDHEPKSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 421.23, ALogP 1.77, HBA 4, HBD 4, PSA 129.72, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@@H](C)N)C(=O)O
InChIKey: CWJPVKSBGVPXRD-YZVOILCLSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 418.43, ALogP 2.68, HBA 4, HBD 4, PSA 129.72, QED 0.46
Compound (SMILES): CC(N)P(=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YXKSGWYTMCYAQI-CFAJLAAASA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 494.53, ALogP 3.9, HBA 4, HBD 4, PSA 129.72, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@H](N)c1ccccc1)C(=O)O
InChIKey: NCJYNTULOJIUPY-GLYQVZKVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.5, ALogP 4.03, HBA 4, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): CC(C)CC(N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: TXXKMCPWNCYHRN-LKXRKSRJSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): CC(C)C[C@@H](CP(=O)(O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LODXGPQGMCHDQW-FDFHNCONSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): CC(N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MMWNOZXGYRPSCJ-FWZRCDJUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for A+B stereoisomer)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 418.43, ALogP 2.23, HBA 4, HBD 4, PSA 129.72, QED 0.44
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XNPYGVCNHOXQRJ-CSIQULDISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 494.53, ALogP 3.46, HBA 4, HBD 4, PSA 129.72, QED 0.29
Compound (SMILES): CC(O)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@H](N)c1ccccc1)C(=O)O
InChIKey: YMIFJBDRVZYAMT-ARUMESGUSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 510.53, ALogP 3.39, HBA 5, HBD 5, PSA 149.95, QED 0.25
Compound (SMILES): N[C@H](c1ccccc1)P(=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC(=O)O
InChIKey: NIIDEJBIXSLRGB-VWNXMTODSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 466.47, ALogP 3.64, HBA 4, HBD 4, PSA 129.72, QED 0.34
Compound (SMILES): N[C@H](c1ccccc1)P(=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: AMVYHACYWKNDDZ-SGNDLWITSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 496.5, ALogP 3, HBA 5, HBD 5, PSA 149.95, QED 0.26
Compound (SMILES): NC(c1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZCWSCSISGQAJNC-NHIDMIJISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 480.5, ALogP 3.59, HBA 4, HBD 4, PSA 129.72, QED 0.31
Compound (SMILES): Cc1ccc(C(N)P(=O)(O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: VFCWFKWCJNVXHO-CSIQULDISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.53, ALogP 3.89, HBA 4, HBD 4, PSA 129.72, QED 0.3
Compound (SMILES): Cc1ccc(C(N)P(=O)(O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(C)c1
InChIKey: LQCMSKDPCGDUHN-MXYRDWRVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 508.56, ALogP 4.2, HBA 4, HBD 4, PSA 129.72, QED 0.29
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JTAAVCLLJKZKRA-DUGVZXTISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 508.56, ALogP 3.85, HBA 4, HBD 4, PSA 129.72, QED 0.26
Compound (SMILES): CSCCC(N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UHZNWYUJVMGIPV-PDYHCXRVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 478.55, ALogP 2.97, HBA 5, HBD 4, PSA 129.72, QED 0.33
Compound (SMILES): C[C@@](O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O
InChIKey: HUOJJMMXOWLGJU-JQCUSGDOSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Potency against EPSP synthase
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.17, ALogP -1.4, HBA 7, HBD 7, PSA 228.35, QED 0.24
Compound (SMILES): CC(Cc1ccc(O)c(O)c1)(C(=O)O)C(C)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: LNCLEGULBFWCRV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 390.39, ALogP 2.48, HBA 6, HBD 6, PSA 155.52, QED 0.39
Compound (SMILES): O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I
InChIKey: KVFPRLVRGPLMDH-UHFFFAOYSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: P10584
Assay: Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 821.91, ALogP 6.32, HBA 3, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): O=S(=O)(O)c1ccc(/N=N/c2ccc3ccccc3c2O)c2ccccc12
InChIKey: YJKOJAOWELJIMM-QURGRASLSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: P10584
Assay: Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.41, ALogP 5.36, HBA 5, HBD 2, PSA 99.32, QED 0.37
Compound (SMILES): CCC(C)C(=O)O
InChIKey: WLAMNBDJUVNPJU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 102.13, ALogP 1.12, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): OC1C(O)C(OP(O)(O)=S)C(OP(O)(O)=S)C(O)C1OP(O)(O)=S
InChIKey: BZIDQHFQSPKXER-UHFFFAOYSA-N
Target: Type 1 InsP3 receptor isoform S2 (SINGLE PROTEIN), Sus scrofa
UniProt: P79248
Assay: Binding affinity against IP3 receptor in pig cerebellar membranes at a pH of 7.6 using [3H]Ins(1,4,5)P3 as the radioligand.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.3, ALogP -3.13, HBA 9, HBD 9, PSA 209.76, QED 0.18
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: IYZXGLGVLYBKAI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 4645.1 nM (pChEMBL 5.329999923706055)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: JQYMGXZJTCOARG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 expressed in African green monkey COS7 cells using ATP as substrate after 20 mins by Michaelis-Menten plot analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIKey: IICCLYANAQEHCI-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 973.67, ALogP 8.7, HBA 5, HBD 2, PSA 75.99, QED 0.1
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: YVHACGQTVJQBQW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase of Lactobacillus casei
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 979.91, ALogP -1.04, HBA 16, HBD 13, PSA 444.57, QED 0.03
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)C(C)(C)C
InChIKey: UEAFSQXNJOKNMX-ADPXBSPTSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of recombinant Geranylgeranyl transferase type I in scintillation proximity assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.41, ALogP 5.66, HBA 4, HBD 3, PSA 113.29, QED 0.29
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: UUVHCWYURYQGNG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase of Lactobacillus casei
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 721.68, ALogP 0.26, HBA 12, HBD 9, PSA 311.77, QED 0.06
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: CUZJGZKZBQUBIR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase of Lactobacillus casei
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 592.57, ALogP 0.91, HBA 10, HBD 7, PSA 245.37, QED 0.1
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: KAYSCGYEDLPRGH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase of Lactobacillus casei
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 850.8, ALogP -0.39, HBA 14, HBD 11, PSA 378.17, QED 0.04
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC=O)C(=O)O)cc1
InChIKey: SNCKXYAIQODZOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase of Lactobacillus casei
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 447.45, ALogP 1.68, HBA 8, HBD 4, PSA 158.74, QED 0.22
Compound (SMILES): CSc1cnccc1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: UNKOTAZGQDRZGB-FIPFOOKPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 651.59, ALogP 4.72, HBA 7, HBD 3, PSA 145.77, QED 0.27
Compound (SMILES): CCC(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: OWKDVFWTVSYAHW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory concentration against rat striatal dopamine (D1) sensitive adenylate cyclase activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): Cc1cn([C@H]2C[C@@H](O)[C@@H](OP(=O)(O)NP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: KUHJLHGKGPOVSV-ATRFCDNQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.16, ALogP -1.63, HBA 10, HBD 7, PSA 246.94, QED 0.22
Compound (SMILES): Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: BKEQVUDVEUEISE-ATRFCDNQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was tested for the inhibition of human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT).
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 493.16, ALogP 0.11, HBA 11, HBD 5, PSA 272.67, QED 0.14
Compound (SMILES): Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](OP(=O)(O)OP(=O)(O)NP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: KRQLHOQYBPCYOA-ATRFCDNQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.17, ALogP -0.31, HBA 10, HBD 6, PSA 275.47, QED 0.12