lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCO[C@@H]1CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1
InChIKey: RUUILPBPMVBRRX-ASTLDXIKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 449.54, ALogP 2.58, HBA 7, HBD 0, PSA 91.37, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: HKXMQLISPYELRD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.49, ALogP 2.68, HBA 6, HBD 3, PSA 126.9, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: MPSISMSDHLPFGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 375.43, ALogP 3.27, HBA 5, HBD 3, PSA 109.83, QED 0.48
Compound (SMILES): Cc1c(CCCCc2ccccc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: SXTJZCJVYYJADE-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 337.39, ALogP 4.95, HBA 2, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): Cc1c(-c2ccc(C3CCCCC3)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: GBGDJTGJJQHTCJ-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 363.43, ALogP 6.1, HBA 2, HBD 1, PSA 50.19, QED 0.61
Compound (SMILES): Cc1c(-c2cccc(-c3ccccc3)c2)nc2ccc(F)cc2c1C(=O)O
InChIKey: ISWBSVNHAAVAOL-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 357.38, ALogP 5.71, HBA 2, HBD 1, PSA 50.19, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(S)s1
InChIKey: FZQDTUCHCVJYHU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 2.47, HBA 5, HBD 3, PSA 66.91, QED 0.57
Compound (SMILES): CCCCCCC[C@@H]1CC(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)[C@H](O)CC(=O)O1
InChIKey: OKLJLJXFMBXPDZ-VUMQFKOGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 475.63, ALogP 4.05, HBA 6, HBD 1, PSA 93.14, QED 0.43
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C
InChIKey: UCCMWXLZDDHCOI-IQFVJIFQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 491.63, ALogP 3.9, HBA 7, HBD 0, PSA 91.37, QED 0.26
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(O)cc2c1C(=O)O
InChIKey: UYIVVGHMHMSSIQ-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 355.39, ALogP 5.28, HBA 3, HBD 2, PSA 70.42, QED 0.52
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: OQNCZGPYCJLFNL-BVSLBCMMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV (DPP IV)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 492.53, ALogP 1.43, HBA 5, HBD 5, PSA 165.82, QED 0.3
Compound (SMILES): Cn1ccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: OCRZPEWVUQBGSG-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 268.29, ALogP 4.02, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): Fc1ccc(Oc2ccc(-c3cc[nH]n3)cc2)cc1
InChIKey: CGMPMLHCCFCLQL-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.26, ALogP 4.01, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): c1ccc(Oc2ccc(-c3cc[nH]n3)cc2)cc1
InChIKey: SGQSMRQYEPPNIA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 236.27, ALogP 3.87, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): O=[Se](O)c1ccccc1
InChIKey: WIHKGDVGLJJAMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 189.07
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)C(C)(C)OC(=O)[C@H]1C
InChIKey: KNTPFGSYNKRFMD-CGBRIMPHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 519.68, ALogP 4.68, HBA 7, HBD 0, PSA 91.37, QED 0.24
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIKey: STAAVYLOHNGUFX-NPNDYVEYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 533.71, ALogP 4.93, HBA 7, HBD 0, PSA 91.37, QED 0.21
Compound (SMILES): CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
InChIKey: DOMXUEMWDBAQBQ-WEVVVXLNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.44, ALogP 4.88, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCn1c(=O)[nH]c2cc[nH]c2c1=O
InChIKey: GGZLRERBMNCFJH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 193.21, ALogP 0.43, HBA 3, HBD 2, PSA 70.65, QED 0.73
Compound (SMILES): Cn1c(=O)c2cc(-c3ccccc3)n(C)c2n(C)c1=O
InChIKey: AANADUWCKMQMBR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 269.3, ALogP 1.24, HBA 5, HBD 0, PSA 48.93, QED 0.67
Compound (SMILES): CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(NC)cc2OC)C1
InChIKey: WKQKHFBNIGVTEQ-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Concentration of compound required to inhibit the binding of radioligand [3H]GR-113808 to 5-hydroxytryptamine 4 receptor in guinea pig striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.88, ALogP 1.76, HBA 5, HBD 2, PSA 56.84, QED 0.84
Compound (SMILES): CCN1CCN(C)C[C@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1
InChIKey: FKDXBULKZKICQO-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 400.32, ALogP 1.26, HBA 6, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C
InChIKey: BLMHSWGWEUOGCI-VXSCBNMQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 447.57, ALogP 3.27, HBA 6, HBD 1, PSA 93.14, QED 0.49
Compound (SMILES): CSc1ccc2nc(-c3ccc(-c4ccccc4)cc3)c(C)c(C(=O)O)c2c1
InChIKey: CVTLKAVQQIURAK-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.49, ALogP 6.3, HBA 3, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Cl)c(N)nc2OC)C1
InChIKey: NQAOXCXKUPNSLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]- spiperone binding to rat brain Dopamine receptor D2
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 341.84, ALogP 0.69, HBA 6, HBD 2, PSA 83.72, QED 0.84
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cscn3)cc12
InChIKey: NNVBLNBINLNDML-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 543.15, ALogP 7.92, HBA 6, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: SPUAEQJRVQHWKF-NRAVZPKASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluation of inhibition of transition state thrombin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 466.56, ALogP -1.11, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)C(C)(C)OC(=O)[C@H]1C
InChIKey: DDBPETVFTOPHDM-XXTHSBEZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 475.63, ALogP 4.05, HBA 6, HBD 1, PSA 93.14, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccc(-c3nc4ccc(F)cc4c(C(=O)[O-])c3C)cc2)cc1.[Na+]
InChIKey: LSZLVXYBXKWCGL-UHFFFAOYSA-M
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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 371.41, ALogP 6.02, HBA 2, HBD 1, PSA 50.19, QED 0.48
Compound (SMILES): Cc1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: FKKBAGHPRFJKTE-UHFFFAOYSA-M
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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 425.38, ALogP 6.73, HBA 2, HBD 1, PSA 50.19, QED 0.37
Compound (SMILES): Cc1c(-c2ccc(-c3ccc(Br)cc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: PXDSYRSYVBUBFQ-UHFFFAOYSA-M
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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 436.28, ALogP 6.48, HBA 2, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc2nc(-c3ccc(-c4ccccc4)cc3)c(C)c(C(=O)O)c2c1
InChIKey: FIYJLZNLBUHXGC-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 396.45, ALogP 5.53, HBA 3, HBD 2, PSA 79.29, QED 0.48
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(Cl)cc2c1C(=O)O
InChIKey: ZCJHQHVBTILFOK-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.84, ALogP 6.23, HBA 2, HBD 1, PSA 50.19, QED 0.46
Compound (SMILES): CCCCCCCCC1(c2ccncc2)CCC(=O)NC1=O
InChIKey: MXNNUYDUWHPTRU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 302.42, ALogP 3.51, HBA 3, HBD 1, PSA 59.06, QED 0.59
Compound (SMILES): CCNc1nc(OC)c(C(=O)NC2CN(C)CCN(CC)C2)cc1Cl
InChIKey: KCVFDLHNTSZQNS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]- spiperone binding to rat brain Dopamine receptor D2
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 369.9, ALogP 1.54, HBA 6, HBD 2, PSA 69.73, QED 0.79
Compound (SMILES): CCNc1nc(OC)c(C(=O)NC2CN(C)CCN(CC)C2)cc1Br
InChIKey: YEQZXAIWXAPBHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]- spiperone binding to rat brain Dopamine receptor D2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 414.35, ALogP 1.65, HBA 6, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): O=C(O)c1cc(NCn2c(S)nc3ccccc32)ccc1O
InChIKey: CQFKDRSMKAQABA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) cells using p-nitrophenyl phosphate as substrate after 2 to 3 mins by spectrophotometric analysis
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 315.35, ALogP 2.8, HBA 6, HBD 4, PSA 87.38, QED 0.44
Compound (SMILES): CCC1(c2ccncc2)CCC(=O)N(C)C1=O
InChIKey: OARDVZKLHOPQIH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 232.28, ALogP 1.51, HBA 3, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): C[C@@H]1C(=O)OCC(=O)N(C)[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)O[C@@H]1C
InChIKey: XLFLWCGFMHRVNS-XRGAULLZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.41, ALogP 0.93, HBA 6, HBD 1, PSA 93.14, QED 0.79
Compound (SMILES): Cc1noc(Cc2ccc3[nH]cc(CCN)c3c2)n1
InChIKey: QSVBXQZVQGKTQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 256.31, ALogP 1.95, HBA 4, HBD 2, PSA 80.73, QED 0.75
Compound (SMILES): CCN1CCN(C)C[C@@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1
InChIKey: FKDXBULKZKICQO-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 400.32, ALogP 1.26, HBA 6, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): C=C(C[C@H](N)C(=O)O)C(=O)O
InChIKey: RCCMXKJGURLWPB-BYPYZUCNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 159.14, ALogP -0.57, HBA 3, HBD 3, PSA 100.62, QED 0.48
Compound (SMILES): CCOC(=O)Cn1c(=O)nc2n(-c3cccc(C(F)(F)F)c3)c3ccccc3nc-2c1=O
InChIKey: YJUBQDJOJDWZNL-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 444.37, ALogP 2.63, HBA 8, HBD 0, PSA 96.08, QED 0.35
Compound (SMILES): Cn1c(=O)nc2n(-c3ccncc3)c3ccccc3nc-2c1=O
InChIKey: OZFVBMIPWZBTLG-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 305.3, ALogP 0.98, HBA 7, HBD 0, PSA 82.67, QED 0.49
Compound (SMILES): NCCc1c[nH]c2ccc(Cc3nc(-c4ccccc4)no3)cc12
InChIKey: DUCJXOYLGYOOQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.38, ALogP 3.31, HBA 4, HBD 2, PSA 80.73, QED 0.59
Compound (SMILES): Cc1cnc(-c2ccc3[nH]cc(CCN(C)C)c3c2)o1
InChIKey: PVDKAFLWERYGPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 269.35, ALogP 3.24, HBA 3, HBD 1, PSA 45.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2cc(-c3ccccc3)[nH]c2n(C)c1=O
InChIKey: JCCXYFZEVICPAF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 255.28, ALogP 1.23, HBA 4, HBD 1, PSA 59.79, QED 0.71
Compound (SMILES): CC(C)c1c(Sc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
InChIKey: WGWFCFMAZPEFFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 382.49, ALogP 3.99, HBA 5, HBD 1, PSA 64.09, QED 0.63
Compound (SMILES): O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: TXQKSMSLZVKQBI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 335.45, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): COCO[C@@H]1CC(=O)OC[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1
InChIKey: ABJHZTBPBIEJNR-ROPHOZQPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 435.52, ALogP 2.2, HBA 7, HBD 0, PSA 91.37, QED 0.5
Compound (SMILES): O=C(O)Cn1c(=O)nc2n(-c3cc(Cl)cc(Cl)c3)c3ccccc3nc-2c1=O
InChIKey: JIWXFPPONFYOEV-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.21, ALogP 2.44, HBA 7, HBD 1, PSA 107.08, QED 0.51
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Cl)c(NC)nc2OC)C1
InChIKey: UXEPXLWCTJUUTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]- spiperone binding to rat brain Dopamine receptor D2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 355.87, ALogP 1.15, HBA 6, HBD 2, PSA 69.73, QED 0.83
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2cccc(Cl)c2c1C(=O)O
InChIKey: ALBQBKQVMVZCOP-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.84, ALogP 6.23, HBA 2, HBD 1, PSA 50.19, QED 0.46
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccccc2c1C(=O)O
InChIKey: LORDHVAFEHVZBC-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 339.39, ALogP 5.58, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): O=c1nc2n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3nc-2c(=O)[nH]1
InChIKey: HSCXTHHTKKRYMG-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 426.28, ALogP 3.61, HBA 5, HBD 1, PSA 80.64, QED 0.37
Compound (SMILES): c1csc(-c2nccc3c2[nH]c2ccccc23)c1
InChIKey: VINZHXJVOFAMRY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 1 hr by absorbance based microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.33, ALogP 4.44, HBA 2, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: YSEMEGXOKULCML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 288.74, ALogP 2.88, HBA 4, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(C)nc21
InChIKey: INDZSXVDVYMLEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c3cc(F)ccc3nc-2c1=O
InChIKey: JYXSMZRHNZELBP-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 356.74, ALogP 2.38, HBA 6, HBD 0, PSA 69.78, QED 0.49
Compound (SMILES): Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c3cc(N=[N+]=[N-])ccc3nc-2c1=O
InChIKey: BKWDVVZKFOSNME-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.77, ALogP 3.18, HBA 7, HBD 0, PSA 118.54, QED 0.23
Compound (SMILES): CN(C)C(=O)n1ccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: YNTRUANMLCUDBZ-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 325.34, ALogP 4.01, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CNC(=O)n1ccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: MCEXGMWXKDKTNZ-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 311.32, ALogP 3.67, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): COCO[C@H](CC(=O)OC)[C@H](Cc1ccccc1)N(C)C(=O)OCc1ccccc1
InChIKey: YIUQMBBMDDQCEB-LEWJYISDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 415.49, ALogP 3.42, HBA 6, HBD 0, PSA 74.3, QED 0.41
Compound (SMILES): CSc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: URJVYMMOGGVEOM-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.45, ALogP 6.13, HBA 3, HBD 1, PSA 50.19, QED 0.43
Compound (SMILES): COc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: WOZAOKREURVLAY-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 373.38, ALogP 5.41, HBA 3, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): [O-][S+]1c2ccccc2CCC12CCN(Cc1ccccc1)CC2
InChIKey: QZTBMIWQKQVGNL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was tested for its binding affinity towards sigma 1 receptor using [3H](+)-pentazocine from guinea pig brain
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 325.48, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=S1(=O)c2ccccc2CCC12CCN(Cc1ccccc1)CC2
InChIKey: UONOFUIISFOZLQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was tested for its binding affinity towards sigma 1 receptor using [3H](+)-pentazocine from guinea pig brain
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.48, ALogP 3.44, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc4S3)CC2)cc1
InChIKey: FPSFVONLLBIZFK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat liver membranes incubated for 60 mins in presence of [3H]DTG by radioactivity method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 309.48, ALogP 4.76, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(CC(C)C)sc2S(=O)(=O)NC(=O)OCC(C)C)cc1
InChIKey: QNYOAJZZOUECEE-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 582.79, ALogP 6.66, HBA 8, HBD 1, PSA 103.18, QED 0.22
Compound (SMILES): N=C(N)NCc1ccccc1
InChIKey: ABSNGNUGFQIDDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3B (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHJ5
Assay: In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 149.2, ALogP 0.67, HBA 1, HBD 3, PSA 61.9, QED 0.43
Compound (SMILES): O=c1nc2n(-c3cc(Cl)cc(Cl)c3)c3ccccc3nc-2c(=O)[nH]1
InChIKey: UKXFQCJOYDGUIS-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 359.17, ALogP 2.88, HBA 5, HBD 1, PSA 80.64, QED 0.53
Compound (SMILES): NC(=O)n1ccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: MRGZCLZDYCRVKL-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 297.29, ALogP 3.41, HBA 4, HBD 1, PSA 70.14, QED 0.81
Compound (SMILES): Cc1cc(SCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: ZTIYSYNCRVTRHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximum transcriptional activation of human PPAR gamma receptor
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 437.44, ALogP 5.73, HBA 5, HBD 1, PSA 72.56, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1ccc(OCC(=O)O)cc1
InChIKey: JWWDUIBPFIEOPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Maximum transcriptional activation of human PPAR delta receptor
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 423.41, ALogP 5.42, HBA 5, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(Cc1cccs1)Cc1cccs1
InChIKey: STONVWCTAJNPLZ-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.8, ALogP 9.48, HBA 3, HBD 0, PSA 20.31, QED 0.15
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1cccs1
InChIKey: JVBGBRBEKHETSN-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.63, ALogP 7.94, HBA 3, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3
InChIKey: MUMCCPUVOAUBAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 275.26, ALogP 3.17, HBA 4, HBD 0, PSA 48.42, QED 0.49
Compound (SMILES): CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3
InChIKey: JCTYWRARKVGOBK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH23390 from D1 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 324.34 nM (pChEMBL 6.489999771118164)
Descriptors: MW 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): C(=C\C1CCCNC1)\c1ccccc1
InChIKey: QXTASUKXIQDRJK-HJWRWDBZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at dopamine D1 receptor in rat striatum by [3H]SCH-22390 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 187.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: MERYTOPZZMIEFD-UCQJWODQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against alpha thrombin
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 733.76
Compound (SMILES): CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: MUPHEXMZSXMJJT-DTNILZMJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 657.66
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: YEESKJGWJFYOOK-IJHYULJSSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake (E217betaG: 0.055 uM) in membrane vesicles from Mrp2-expressing Sf9 cells
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 496.67, ALogP 3.43, HBA 6, HBD 5, PSA 149.95, QED 0.1
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(CCC(=O)O)cc1
InChIKey: CYZPDBCUTFGAPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximum transcriptional activation of human PPAR gamma receptor
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.37, ALogP 5.27, HBA 4, HBD 1, PSA 72.56, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(C(=O)O)cc1
InChIKey: LOUVGURYICXHKR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity for human PPAR delta receptor
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 377.32, ALogP 4.95, HBA 4, HBD 1, PSA 72.56, QED 0.68
Compound (SMILES): Cc1cc(OCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: KYABLFQOPKKJCJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Maximum transcriptional activation of human PPAR delta receptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.37, ALogP 5.02, HBA 5, HBD 1, PSA 81.79, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(OCC(=O)O)cc1
InChIKey: HNHWLGWZEJRCKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Maximum transcriptional activation of human PPAR delta receptor
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 407.34, ALogP 4.71, HBA 5, HBD 1, PSA 81.79, QED 0.61
Compound (SMILES): O=C(NCCc1ccc2ccccc2c1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: DFRCZIKJZLJTJF-QHCPKHFHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 472.43, ALogP 3.31, HBA 3, HBD 4, PSA 98.66, QED 0.3
Compound (SMILES): O=C(NCCc1cccc2ccccc12)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: AHIFFVRJJVSTEC-QHCPKHFHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 454.44, ALogP 3.17, HBA 3, HBD 4, PSA 98.66, QED 0.31
Compound (SMILES): Nc1nc(O)c2c(n1)CCC(CCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2
InChIKey: KWOGIKPULGQYDN-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibitory activity against AICAR formyltransferase of Lactobacillus casei
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.48, ALogP 1.04, HBA 9, HBD 7, PSA 199.79, QED 0.27
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3NCC2
InChIKey: QQKAHDMMPBQDAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2C stably transfected in HEK293T cells measured after 18 to 24 hrs by FLIPR assay
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 281.36, ALogP 3.11, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)c1ccco1
InChIKey: RQXRUOSDEOYDRY-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.6, ALogP 7.6, HBA 2, HBD 1, PSA 42.24, QED 0.23
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: PHUXKOLFTVYGOR-INIZCTEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 388.35, ALogP 1.96, HBA 3, HBD 4, PSA 98.66, QED 0.4
Compound (SMILES): O=C(NCCc1cccc2ccccc12)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: NDQILPDHDFUVFK-QHCPKHFHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 472.43, ALogP 3.31, HBA 3, HBD 4, PSA 98.66, QED 0.3
Compound (SMILES): C(=C\C1CCCN(CCCCc2ccccc2)C1)\c1ccccc1
InChIKey: IRWSTPPEWQMKSY-MSUUIHNZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at dopamine D1 receptor in rat striatum by [3H]SCH-22390 displacement.
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 319.49, ALogP 5.43, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): Nc1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: PEIIBFVUZRSFNO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory activity against thymidylate synthase of Lactobacillus casei
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.42, ALogP 0.97, HBA 9, HBD 6, PSA 200.65, QED 0.28
Compound (SMILES): Nc1nc(O)c2nc(CCNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: NHMPJFQQAWJNNS-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibitory activity against AICAR formyltransferase of Lactobacillus casei
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 454.44, ALogP 1.01, HBA 9, HBD 6, PSA 200.65, QED 0.26
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB(C(CCCBr)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIKey: NCDHKRAKNPGZPV-BZUNMKEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 708.5
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAHFGYDRQSXQEB-LEBBXHLNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1646.87
Compound (SMILES): O=C(O)CCC(/C=C/Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)O)cc1
InChIKey: MHKAEITVUICXRN-UXBLZVDNSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was evaluated for its antagonist affinity at 0.1 uM on guinea-pig trachea rings against LTD4 receptor
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 520.65, ALogP 6.75, HBA 5, HBD 2, PSA 93.06, QED 0.12
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: FHUNSTCXYNMIRB-OALUTQOASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 448.39, ALogP 1.47, HBA 4, HBD 5, PSA 135.96, QED 0.29
Compound (SMILES): O=C(NCCCc1ccccc1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: CUXSRYOPSIUUQD-FQEVSTJZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 436.4, ALogP 2.55, HBA 3, HBD 4, PSA 98.66, QED 0.28
Compound (SMILES): C[C@@H]1C2CCCC1(c1cccc(O)c1)CCN2C
InChIKey: JBSRPCWYMOJXAM-UWTIGNOOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity towards opioid receptor mu 2
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C(=C\C1CCCN(CCc2ccccc2)C1)\c1ccccc1
InChIKey: YKCREYMJRACNJN-YPKPFQOOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at dopamine D1 receptor in rat striatum by [3H]SCH-22390 displacement.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 291.44, ALogP 4.65, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCOC(=O)C(CCCCn1cnc2c1NC=NCC2O)(Cc1ccccc1C(F)(F)F)C(=O)OCC
InChIKey: JCFLAQSWFIJKIG-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 524.54, ALogP 3.91, HBA 9, HBD 2, PSA 115.04, QED 0.26
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: BWGHNXYMMZLLLX-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 504.59, ALogP 4.03, HBA 9, HBD 2, PSA 115.04, QED 0.23
Compound (SMILES): C(=C\C1CCCN(CCCc2ccccc2)C1)\c1ccccc1
InChIKey: ACBCMYMOZJAEDD-NXVVXOECSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at dopamine D1 receptor in rat striatum by [3H]SCH-22390 displacement.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.46, ALogP 5.04, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O)C(=O)O
InChIKey: CQXKBNCQQAXWQI-GJZGRUSLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.34, ALogP 0.89, HBA 4, HBD 5, PSA 135.96, QED 0.32
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cccn1C
InChIKey: OTWYWFGPMVQBOQ-ZKWNWVNESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 cannabinoid receptor using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.62, ALogP 6.79, HBA 2, HBD 1, PSA 34.03, QED 0.24
Compound (SMILES): CC(C)=CCN1CCCC(/C=C\c2ccccc2)C1
InChIKey: YRIVOKPRESAZEC-KHPPLWFESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at dopamine D1 receptor in rat striatum by [3H]SCH-22390 displacement.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 255.41, ALogP 4.38, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C(=C\C1CCCN(C2CCCCC2)C1)\c1ccccc1
InChIKey: UWNYFNPDMLMEHC-YPKPFQOOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at dopamine D1 receptor in rat striatum by [3H]SCH-22390 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.43, ALogP 4.74, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): C(=C\C1CCCN(CCC2CCCCC2)C1)\c1ccccc1
InChIKey: RWNKMTZPBWQHPR-YPKPFQOOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at dopamine D1 receptor in rat striatum by [3H]SCH-22390 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.49, ALogP 5.38, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: JWOKQGCIQICHIX-VWLOTQADSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 498.47, ALogP 3.83, HBA 3, HBD 4, PSA 98.66, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(N)(=O)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: KVMSZKHUQAEDGT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.45, ALogP 1.02, HBA 7, HBD 2, PSA 132.84, QED 0.65