lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
InChIKey: PWNMXPDKBYZCOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.47, ALogP 2.64, HBA 9, HBD 1, PSA 109.13, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSTZMXCBWJGKHG-CUYWLFDKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.39, ALogP 0.45, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
InChIKey: PWNMXPDKBYZCOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.47, ALogP 2.64, HBA 9, HBD 1, PSA 109.13, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSTZMXCBWJGKHG-CUYWLFDKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.39, ALogP 0.45, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
InChIKey: PWNMXPDKBYZCOO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.47, ALogP 2.64, HBA 9, HBD 1, PSA 109.13, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSTZMXCBWJGKHG-CUYWLFDKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.39, ALogP 0.45, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
InChIKey: PWNMXPDKBYZCOO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.47, ALogP 2.64, HBA 9, HBD 1, PSA 109.13, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSTZMXCBWJGKHG-CUYWLFDKSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  11180 nM (pChEMBL 4.952000141143799)
Descriptors: MW 390.39, ALogP 0.45, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
InChIKey: PWNMXPDKBYZCOO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.47, ALogP 2.64, HBA 9, HBD 1, PSA 109.13, QED 0.63
Compound (SMILES): O=C(O)c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1CC2
InChIKey: UBSQJZPELRCTMC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 369.39, ALogP 5.5, HBA 2, HBD 1, PSA 50.19, QED 0.51
Compound (SMILES): C=CCOc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC
InChIKey: XTDYXEMQYOEXKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.84, ALogP 2.56, HBA 4, HBD 2, PSA 67.59, QED 0.54
Compound (SMILES): CN(C)CCCN1c2ccccc2[S+]([O-])c2ccc(Cl)cc21
InChIKey: QEPPAOXKZOTMPM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against recombinant Trypanosoma cruzi (Trypanosoma cruzi) Trypanothione reductase
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 334.87, ALogP 3.91, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cn1c([N+](=O)[O-])cnc1COC(N)=O
InChIKey: PQFRTXSWDXZRRS-UHFFFAOYSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 200.15, ALogP -0.08, HBA 6, HBD 1, PSA 113.28, QED 0.54
Compound (SMILES): c1ccc2c(c1)[nH]c1c(-c3ccsc3)nccc12
InChIKey: AJSHKOWTGJMCFA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 75 mins by UV absorbance based analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 250.33, ALogP 4.44, HBA 2, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(CC)C(C)=O)cc3c2=O)cc1
InChIKey: ONKXWUBPJCLALW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 680.89, ALogP 6.91, HBA 9, HBD 1, PSA 127.67, QED 0.14
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)c4cccs4)cc3c2=O)cc1
InChIKey: FMLPHTMNHWCUHR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 720.94, ALogP 7.85, HBA 10, HBD 2, PSA 136.46, QED 0.11
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: HAWWIMOVNHHUJO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 714.91, ALogP 7.79, HBA 9, HBD 2, PSA 136.46, QED 0.11
Compound (SMILES): NCCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZTQZBABFEUDZFE-UHFFFAOYSA-N
Target: Pleiotropic ABC efflux transporter of multiple drugs (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P33302
Assay: Inhibition of Pdr5p-mediated rhodamine 6G transport in Saccharomyces cerevisiae MKPDR5h plasma membrane by spectrofluorometric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 290.82, ALogP 4.29, HBA 3, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): Cn1c(=O)nc2n(-c3cccc(C(F)(F)F)c3)c3ccccc3nc-2c1=O
InChIKey: YRGNPRUMQHQEEU-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.31, ALogP 2.6, HBA 6, HBD 0, PSA 69.78, QED 0.48
Compound (SMILES): Cn1c(=O)nc2n(-c3cc(Cl)cc(Cl)c3)c3ccccc3nc-2c1=O
InChIKey: WYOZXPBUTSDQCX-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 373.2, ALogP 2.89, HBA 6, HBD 0, PSA 69.78, QED 0.48
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(NC(C)=O)cc3c2=O)cc1
InChIKey: KQOXIXVDVWJIOU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 652.84, ALogP 6.5, HBA 9, HBD 2, PSA 136.46, QED 0.16
Compound (SMILES): C=CCCOc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC
InChIKey: JZXNJMALFOJSIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.87, ALogP 2.95, HBA 4, HBD 2, PSA 67.59, QED 0.39
Compound (SMILES): C=C(C)COc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC
InChIKey: ZOZQCFAQPINHQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.87, ALogP 2.95, HBA 4, HBD 2, PSA 67.59, QED 0.54
Compound (SMILES): CCN(CC)CCN1C(=O)c2cc(Cl)c(NC=O)cc2OC(C)=C1C
InChIKey: UVSZNGCSQZOGAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.86, ALogP 3.34, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)c2c(C)c(C)oc12
InChIKey: ZRVXWCHHUAXJDI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.85, ALogP 3.36, HBA 4, HBD 2, PSA 71.5, QED 0.79
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc2nn[nH]c2cc1OC(C)C(C)=O
InChIKey: BAXUVFHDSHJTER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.44, ALogP 1.69, HBA 6, HBD 2, PSA 100.21, QED 0.69
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc2nn[nH]c2cc1O
InChIKey: BSLSUCCQZXRXBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 1.04, HBA 5, HBD 3, PSA 94.14, QED 0.72
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]3(C)CCC4(CC3)NC(=O)Cc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1.[I-]
InChIKey: XTWCILFDCOMXNS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 663.71, ALogP 7.08, HBA 3, HBD 1, PSA 58.64, QED 0.26
Compound (SMILES): CC[N+]1(CCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)Cc3cccc(OC(C)C)c3)C2)CCC2(CC1)NCCc1ccccc12.[I-]
InChIKey: BAAAOAHFZRZVRF-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 663.75, ALogP 7.95, HBA 3, HBD 1, PSA 41.57, QED 0.24
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1-n1cnnn1
InChIKey: UMRMYBUXXLPQPE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 381.41, ALogP 4.99, HBA 5, HBD 0, PSA 56.49, QED 0.44
Compound (SMILES): CC(=O)OCc1c(C)c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc12
InChIKey: JIVYWTHBBRJKAM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 385.44, ALogP 6.08, HBA 3, HBD 0, PSA 39.19, QED 0.4
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1CO
InChIKey: XLXUDCXVPRULHG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 343.4, ALogP 5.51, HBA 2, HBD 1, PSA 33.12, QED 0.53
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(N)=O
InChIKey: FHIFMOLACZXXBL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 356.4, ALogP 5.12, HBA 2, HBD 1, PSA 55.98, QED 0.55
Compound (SMILES): COC(=O)c1c(C)c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc12
InChIKey: OFHOZJZLCXMJDD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.41, ALogP 5.8, HBA 3, HBD 0, PSA 39.19, QED 0.43
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2sccc12
InChIKey: LBLUKZDJRQOAMW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 331.4, ALogP 5.33, HBA 3, HBD 1, PSA 50.19, QED 0.55
Compound (SMILES): O=C1NC(=O)C2(CCCCc3ccccc32)N1
InChIKey: BCSYSQVTCKMBMK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 1.45, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CCCCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: DQLIRQNFEHXWNL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 566.79, ALogP 6.58, HBA 7, HBD 1, PSA 93.95, QED 0.22
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1.[Cl-]
InChIKey: NQHFSECYQAQZBN-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 620.69, ALogP 8.23, HBA 2, HBD 0, PSA 29.54, QED 0.23
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]3(Cc4ccccc4)CCC4(CC3)NCCc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1.[Br-]
InChIKey: WAYHXCLOJGJWIW-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 725.83, ALogP 9.13, HBA 3, HBD 1, PSA 41.57, QED 0.17
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]3(C)CCC4(CC3)NCCc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1.[I-]
InChIKey: CYBBARRKWVKXAZ-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 649.73, ALogP 7.56, HBA 3, HBD 1, PSA 41.57, QED 0.26
Compound (SMILES): C=Cc1c(C)c(O)cc2c1-c1ccc(O)c(C)c1CC2
InChIKey: XNVMKPYDOHZJLR-UHFFFAOYSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: Inhibition of OAT3 (unknown origin) expressed in HEK293 cells assessed as reduction in 6-CF uptake measured after 5 mins by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 266.34, ALogP 4.12, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
InChIKey: IDYZIJYBMGIQMJ-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Enhancement of His6-tagged TRBP (unknown origin) expressed in Escherichia coli BL21(DE3) binding to 32P-labeled Let7 precursor RNA assessed as TRBP Kd at 30 uM incubated for 60 mins by liquid scintillation counting method (Rvb = 221 nM)
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 320.32, ALogP 0.66, HBA 6, HBD 2, PSA 87.46, QED 0.86
Compound (SMILES): Cc1ccc(=O)n(CC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)n1
InChIKey: DRMZKUIIQMVRSX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 404.43, ALogP 2.39, HBA 7, HBD 1, PSA 108.45, QED 0.35
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(CN3C(=O)c4ccccc4C3=O)N(O)C=O)cc2)cc1
InChIKey: MSWYFTOHLLVIHA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 441.44, ALogP 3.12, HBA 6, HBD 1, PSA 110.94, QED 0.25
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc2nn[nH]c2cc1OC
InChIKey: KSEYRUGYKHXGFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.38, ALogP 1.35, HBA 5, HBD 2, PSA 83.14, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(CN3C(=O)CCC3=O)N(O)C=O)cc2)cc1
InChIKey: ZVOOITOWQYKKKH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 393.4, ALogP 1.97, HBA 6, HBD 1, PSA 110.94, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(CSc3ccccc3)N(O)C=O)cc2)cc1
InChIKey: PTWLELXABRMCEI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 404.49, ALogP 4.61, HBA 5, HBD 1, PSA 73.56, QED 0.24
Compound (SMILES): CCOc1ccc(-c2ccc(OCC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: GTNUMHYGLZBCGR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.48, ALogP 2.68, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): Ic1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: BZVOKNDAJHHFPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 339.18, ALogP 2.25, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: PHEZJEYUWHETKO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.37, ALogP 5.85, HBA 2, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): Cn1c(=O)nc2n(-c3c(F)c(F)c(F)c(F)c3F)c3ccccc3nc-2c1=O
InChIKey: COWZYWNEYBAFFG-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 394.26, ALogP 2.28, HBA 6, HBD 0, PSA 69.78, QED 0.22
Compound (SMILES): CC1CCN(C(=O)[C@H](CCCNC(N)N)NS(=O)(=O)c2cccc3c2NCC(C)C3)CC1
InChIKey: WQGMMPIKXADOQG-DAFXYXGESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.65, ALogP 0.77, HBA 7, HBD 5, PSA 142.58, QED 0.27
Compound (SMILES): O=C1NC(=O)C2(CCCc3ccccc32)N1
InChIKey: OZYWLMZRNIFQPM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of partially purified calf lens aldose reductase; value ranges from 10E-4 to 10e-5 M
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 1.06, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): O=C1NC(=O)C2(CCc3ccccc32)N1
InChIKey: CDALGRHRPPTQPM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of partially purified calf lens aldose reductase; value ranges from 10E-4 to 10e-5 M
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 202.21, ALogP 0.67, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: VAPQBHAWUJUFHZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 640.78, ALogP 6.45, HBA 10, HBD 1, PSA 150.5, QED 0.1
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ocnc12
InChIKey: VBKFJSXENNHJQP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 316.32, ALogP 4.26, HBA 4, HBD 1, PSA 76.22, QED 0.61
Compound (SMILES): O=c1nc2n(-c3c(F)c(F)c(F)c(F)c3F)c3ccccc3nc-2c(=O)[nH]1
InChIKey: JWNIFBSKLYWRKA-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.23, ALogP 2.27, HBA 5, HBD 1, PSA 80.64, QED 0.24
Compound (SMILES): O=c1nc2n(-c3cccc(C(F)(F)F)c3)c3ccccc3nc-2c(=O)[nH]1
InChIKey: XHAOLTQKNINZTF-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.28, ALogP 2.59, HBA 5, HBD 1, PSA 80.64, QED 0.53
Compound (SMILES): CCCCN1C(=O)CCC(CC)(c2ccncc2)C1=O
InChIKey: ADGORZBWFVODME-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.36, ALogP 2.68, HBA 3, HBD 0, PSA 50.27, QED 0.78
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)cc2)cc1
InChIKey: RVUFDOUIMAOEOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.48, ALogP 5.46, HBA 4, HBD 2, PSA 68.18, QED 0.63
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: IEGJCGCABCXNEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.57, ALogP 6.73, HBA 5, HBD 2, PSA 77.41, QED 0.31
Compound (SMILES): CCCCCOc1ccc(-c2ccc(OCC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: FQCGONNCIXUVIT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 3.85, HBA 6, HBD 2, PSA 108.41, QED 0.15
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccccn2)ccc1O
InChIKey: VNGWLLJZPDZEQS-XYOKQWHBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated MCF-7 human breast tumor cell proliferation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 252.27, ALogP 2.86, HBA 4, HBD 1, PSA 66.14, QED 0.85
Compound (SMILES): CC(C)CC(=O)Nc1ccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)cc2)cc1
InChIKey: DNSDEQOQPFJNQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.58, ALogP 6.14, HBA 5, HBD 3, PSA 97.28, QED 0.39
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(CSc2ccncc2)cc1
InChIKey: CCBZEJXFCGATEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 395.53, ALogP 5.05, HBA 5, HBD 2, PSA 71.84, QED 0.59
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(SCc2ccncc2)cc1
InChIKey: IWZBKHOIPVBSCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 395.53, ALogP 5.05, HBA 5, HBD 2, PSA 71.84, QED 0.59
Compound (SMILES): CC1(C)NC(=O)N(CC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)N(O)C=O)C1=O
InChIKey: TUACOILKNZYSRO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 475.52, ALogP 1.68, HBA 7, HBD 2, PSA 133.32, QED 0.24
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)O
InChIKey: NDZDJUSQBJHCBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.88, ALogP 2.14, HBA 5, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2c1=O
InChIKey: CWKSYBNRZBZLOU-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 338.75, ALogP 2.24, HBA 6, HBD 0, PSA 69.78, QED 0.5
Compound (SMILES): Cn1cnc2c(C(=O)O)cc(-c3ccc(-c4ccccc4)cc3)nc21
InChIKey: ATVQTGSNSPKSCA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 329.36, ALogP 4, HBA 4, HBD 1, PSA 68.01, QED 0.62
Compound (SMILES): COCCOc1ccc(-c2ccc(OCC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: ZLPOIHFXRODFHL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.51, ALogP 2.3, HBA 7, HBD 2, PSA 117.64, QED 0.16
Compound (SMILES): CCCOc1ccc(-c2ccc(OCC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: DDXMPPFUPDTKNK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.07, HBA 6, HBD 2, PSA 108.41, QED 0.23
Compound (SMILES): CCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: NVZZLROISXYPTJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against recombinant Trypanosoma cruzi (Trypanosoma cruzi) Trypanothione reductase
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 303.81, ALogP 5.27, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)N)C(=O)N2CCCCC2)C1
InChIKey: KUEYZBZJSDWETP-LWKPJOBUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.63, ALogP 0.52, HBA 7, HBD 5, PSA 142.58, QED 0.27
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: UHYGTCSPRAOTBE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.13, ALogP 7.86, HBA 5, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: NOSIYYJFMPDDSA-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: Half maximal inhibition of Prion protein PrPsc formation was assayed in ScN2a cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.47, ALogP 4.44, HBA 4, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(CBr)NCCc1c[nH]c2ccccc12
InChIKey: TZRUZONGYSVOGE-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16613
Assay: Inhibition of AANAT (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.15, ALogP 2.22, HBA 1, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): CCC(=O)NCCc1c[nH]c2ccccc12
InChIKey: JIKOBZRNRCOBRY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 216.28, ALogP 2.24, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): CCOC(=O)Cn1c(=O)c(C)cn(C2CC(N=[N+]=[N-])C(CO)O2)c1=O
InChIKey: KNERPDDAHYBWIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.34, ALogP -0.16, HBA 9, HBD 1, PSA 148.52, QED 0.32
Compound (SMILES): Cc1c(-c2ccc(C(C)(C)C)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: QDMPFSKFQBFHHB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.39, ALogP 5.35, HBA 2, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): O=c1nc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2c(=O)[nH]1
InChIKey: IXYNCRYNLVXGDJ-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 324.73, ALogP 2.23, HBA 5, HBD 1, PSA 80.64, QED 0.54
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cccnc3)cc12
InChIKey: WWCSZUZAGBMLQG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 537.13, ALogP 7.86, HBA 5, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): CCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: ZYBJPUVGTLOXES-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 554.74, ALogP 6.02, HBA 8, HBD 1, PSA 103.18, QED 0.27
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: JWZLANUHRXGDET-JVPBZIDWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the inhibition of [3H]DAGO binding to mu-receptor of guinea pig brain
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: MLGCITBDCGSKQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for inhibition of 125I[Sar1,Ile8] all binding to rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 562.74, ALogP 6.49, HBA 7, HBD 1, PSA 103.18, QED 0.21
Compound (SMILES): CCOC(Cn1c(=O)c(C)cn(C2CC(N=[N+]=[N-])C(CO)O2)c1=O)OCC
InChIKey: JFWRWEWXIIPCDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 383.41, ALogP 0.68, HBA 9, HBD 1, PSA 140.68, QED 0.29
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(CCc2ccccc2)C[C@H]1C
InChIKey: MLQRZXNZHAOCHQ-DENIHFKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 350.51, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@@H]1C
InChIKey: MLQRZXNZHAOCHQ-UGKGYDQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 350.51, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC1CCCC1=O
InChIKey: PWIMALGNBNRQPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.88, ALogP 2.49, HBA 5, HBD 2, PSA 84.66, QED 0.69
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC1CCCC[C@H]1O
InChIKey: KJZIHOYWZYDQEJ-TZHYSIJRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.92, ALogP 2.68, HBA 5, HBD 3, PSA 87.82, QED 0.6
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CC2COC(C)(C)O2)c1=O
InChIKey: DULBIDWSWXUCBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 381.39, ALogP 0.43, HBA 9, HBD 1, PSA 140.68, QED 0.45
Compound (SMILES): CCOP(=O)(Cn1c(=O)c(C)cn(C2CC(N=[N+]=[N-])C(CO)O2)c1=O)OCC
InChIKey: RZVLDHJTQABVOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 417.36, ALogP 1.5, HBA 10, HBD 1, PSA 157.75, QED 0.28
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(O)Cc1ccccc1
InChIKey: IYRYTQPCNJFYCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.95, ALogP 2.98, HBA 5, HBD 3, PSA 87.82, QED 0.49
Compound (SMILES): CC1(C)NC(=O)N(CC(COc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: BMCMQADGLVGIMX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 465.43, ALogP 3.3, HBA 5, HBD 2, PSA 99.18, QED 0.27
Compound (SMILES): CCCCCCc1ccc(-c2nc3ccc(F)cc3c(C(=O)O)c2C)cc1
InChIKey: YBBNNEOYMVTAPW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 365.45, ALogP 6.17, HBA 2, HBD 1, PSA 50.19, QED 0.51
Compound (SMILES): Cn1c(=O)nc2n(-c3cccnc3)c3ccccc3nc-2c1=O
InChIKey: XPLJVTKXYPAXEB-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.3, ALogP 0.98, HBA 7, HBD 0, PSA 82.67, QED 0.49
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccncc3)cc12
InChIKey: UXAWVJZJVRJVPD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 537.13, ALogP 7.86, HBA 5, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCO1
InChIKey: DTGCWKSRSZRKRD-STQMWFEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 234.29, ALogP 2.51, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): Cc1c(-c2ccc3ccccc3c2)nc2ccc(F)cc2c1C(=O)O
InChIKey: PRXZFHNBDYQGIS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 331.35, ALogP 5.2, HBA 2, HBD 1, PSA 50.19, QED 0.55
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: JCWLOOOEFZTTNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 477.61, ALogP 6.3, HBA 5, HBD 3, PSA 97.28, QED 0.4
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=O
InChIKey: ZYOJXUNLLOBURP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.87, ALogP 2.35, HBA 5, HBD 2, PSA 84.66, QED 0.66
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(CCc2ccncc2)cc1
InChIKey: JCCSWTXRFFYGOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 377.49, ALogP 4.54, HBA 4, HBD 2, PSA 71.84, QED 0.69
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC1CCCCC1=O
InChIKey: QIIYAJZQOKYUDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.9, ALogP 2.88, HBA 5, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): O=C1CCCN1CC#CCN1CCC1
InChIKey: ZOQXZSBVIOSOGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity towards muscarinic acetylcholine receptor in rat cortex
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 192.26, ALogP 0.32, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(O)COC
InChIKey: YUTQXXYJQOQDDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.88, ALogP 1.38, HBA 6, HBD 3, PSA 97.05, QED 0.51
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(O)CO
InChIKey: NGDAQDUJJTXLSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.85, ALogP 0.73, HBA 6, HBD 4, PSA 108.05, QED 0.46
Compound (SMILES): CCCOc1ccc(Sc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)cc2)cc1
InChIKey: CYOCXZGBQXNENU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 438.6, ALogP 6.3, HBA 5, HBD 2, PSA 68.18, QED 0.45