lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[N+](CCC)(CCC)CCC
InChIKey: OSBSFAARYOCBHB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in Xenopus laevis oocytes
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 186.36, ALogP 3.44, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): O=C=NCCc1ccccc1
InChIKey: HACRKYQRZABURO-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 147.18, ALogP 1.56, HBA 2, HBD 0, PSA 29.43, QED 0.47
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: XSEGWEUVSZRCBC-ZVBLRVHNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assay: Six test compound concentrations (0.1, 0.25, 1, 2.5, 10, 25 μM in DMSO; final DMSO concentration=0.275%) are incubated with human liver microsomes (0.5 mg/mL) and NADPH (1 mM) in the presence of the probe substrate testosterone (50 μM) for 5 min at 37° C. The selective CYP3A4 inhibitor, ketoconazole, is screened alongside the test compounds as a positive control.
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@@H]2C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C
InChIKey: UGWMRFXIOXUDPM-HKONDZHQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation (Calcein-AM: 0.25 uM) in MDR-P388 cells
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1182.51
Compound (SMILES): CC(=O)C1CC[C@H]2[C@@H]3[C@H](Sc4ccc(NC(=O)N[C@H](C)c5ccccc5)cc4)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SQGHNPZGRAMUJI-MPMNKUSDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: reversal of Vinblastine accumulation (Vinblastine: 0.005 uM) in MDA435/LCC6 MDR1 cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 584.83, ALogP 8.38, HBA 4, HBD 2, PSA 75.27, QED 0.36
Compound (SMILES): CN(CCCl)C1c2ccccc2-c2ccccc21
InChIKey: NERVJFDGDIPHLJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75751
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT3-expressing HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 257.76, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIKey: GIKVSFNAEBQLGB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: drug resistance (vincristine) in AML-2/D100 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIKey: OFQJHBJQVMZGHX-ULIFNZDWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: TP_TRANSPORTER: drug resistance(Mitoxantrone) in BCRP-expressing K562 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 522.65, ALogP 7.48, HBA 5, HBD 0, PSA 64.84, QED 0.11
Compound (SMILES): COc1ccc([C@@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C)cc1O
InChIKey: UELXYBYWJJLULA-AREMUKBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.58, ALogP 4.79, HBA 6, HBD 1, PSA 74.95, QED 0.51
Compound (SMILES): COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c2c1
InChIKey: IEWBNRYNNVFPME-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: drug resistance (vincristine) in AML-2/D100 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 342.35, ALogP 3.49, HBA 6, HBD 0, PSA 67.13, QED 0.71
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: PYSODLWHFWCFLV-MVZIKBKVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 568.73, ALogP 3.66, HBA 7, HBD 6, PSA 187.25, QED 0.06
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCNCC1
InChIKey: WRYCMIFVXDQIKN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to apical) (Daunorubicin: 0.035 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 367.88, ALogP 3.96, HBA 4, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1
InChIKey: NSVFSAJIGAJDMR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 0.1 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 631.67, ALogP 7.3, HBA 9, HBD 1, PSA 120.24, QED 0.11
Compound (SMILES): COc1ccc2cc1Oc1cccc(c1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C
InChIKey: HSVFYEXGVUYSRN-WDYNHAJCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to apical) (Daunorubicin: 0.1 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 606.72, ALogP 6.87, HBA 8, HBD 0, PSA 61.86, QED 0.25
Compound (SMILES): COc1ccc(CCCN2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: UWXCCZITYWUQSN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1ccc(CCN(C)CCC[C@@]2(C#N)CCc3c2ccc(OC)c3OC)cc1OC
InChIKey: VLSLFQMGJUJBQJ-SANMLTNESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: drug resistance (paclitaxel) in HCT15/CL02 cells
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 438.57, ALogP 4.38, HBA 6, HBD 0, PSA 63.95, QED 0.52
Compound (SMILES): COc1ccc(CCN(C)CCC[C@]2(C#N)CCc3c2ccc(OC)c3OC)cc1OC
InChIKey: VLSLFQMGJUJBQJ-AREMUKBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: drug resistance (paclitaxel) in HCT15/CL02 cells
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 438.57, ALogP 4.38, HBA 6, HBD 0, PSA 63.95, QED 0.52
Compound (SMILES): COc1ccc(CCN(C)CCCC2(C#N)CCc3c2ccc(OC)c3OC)cc1OC
InChIKey: VLSLFQMGJUJBQJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: drug resistance (paclitaxel) in HCT15/CL02 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 438.57, ALogP 4.38, HBA 6, HBD 0, PSA 63.95, QED 0.52
Compound (SMILES): COc1ccc(CCNCCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: JBERDSXBGRTWOG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin efflux in NIH-3T3-G185 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 470.61, ALogP 4.76, HBA 7, HBD 1, PSA 81.97, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: QZVNQOLPLYWLHQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in Xenopus oocyte heterologically expressing alpha-1C subunit
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 505.57, ALogP 4.21, HBA 8, HBD 1, PSA 111.01, QED 0.34
Compound (SMILES): C[C@]12CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: GLONBVCUAVPJFV-PCDHEYSGSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of DHEAS in membrane vesicles from MRP4-expressing Sf9 cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 464.56, ALogP 1.8, HBA 7, HBD 4, PSA 133.52, QED 0.46
Compound (SMILES): N[C@@H](CSc1nc2ccccc2s1)C(=O)O
InChIKey: KRBPTLCTECPKGY-LURJTMIESA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing CHO cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 254.34, ALogP 1.8, HBA 5, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIKey: JUFZNHUSCGNSBE-ULIFNZDWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: TP_TRANSPORTER: drug resistance(Mitoxantrone) in BCRP-expressing K562 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 477.65, ALogP 7.58, HBA 3, HBD 0, PSA 21.7, QED 0.21
Compound (SMILES): N[C@H](CSc1nc2ccccc2s1)C(=O)O
InChIKey: KRBPTLCTECPKGY-ZCFIWIBFSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: trans-stimulation in OAT1-COS7 cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 254.34, ALogP 1.8, HBA 5, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@@H](c2ccccc2)N1
InChIKey: RUWCWTXHTOBJIA-NHCUHLMSSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: TP_TRANSPORTER: inhibition of Taurocholate accumulation in ASBT-expressing HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 357.52, ALogP 4.49, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2
InChIKey: YIBNHAJFJUQSRA-YNNPMVKQSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 352.47, ALogP 4.02, HBA 4, HBD 2, PSA 75.99, QED 0.32
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C[C@@H]3O
InChIKey: LZWDZFWNTFSAGM-PGODJVSRSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicles from SR3A cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 703.68, ALogP -1.23, HBA 14, HBD 9, PSA 300.18, QED 0.09
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(F)c([N+](=O)[O-])c1
InChIKey: AXXXOGSGNKVKOF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 using 1-acenaphthenol as substrate by spectrophotometry
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.13, ALogP 3.45, HBA 4, HBD 2, PSA 109.54, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(O)c1
InChIKey: UHYWVEURSKDJJI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 using S-tetralol as substrate by fluorimetry
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 257.24, ALogP 2.34, HBA 3, HBD 3, PSA 86.63, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(O)c1
InChIKey: QRGCIJVRPSXXNA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 using S-tetralol as substrate by fluorimetry
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 291.69, ALogP 3, HBA 3, HBD 3, PSA 86.63, QED 0.81
Compound (SMILES): COc1cc(NC(=O)c2cccc(O)c2)c(C(=O)O)cc1OC
InChIKey: HJZFMYQOUXCRHT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 using S-tetralol as substrate by fluorimetry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 317.3, ALogP 2.36, HBA 5, HBD 3, PSA 105.09, QED 0.78
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccc(O)c1
InChIKey: RLQDLAXIDYUFND-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 using S-tetralol as substrate by fluorimetry
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 302.24, ALogP 2.25, HBA 5, HBD 3, PSA 129.77, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(O)c1
InChIKey: NTURBAOVFJKLGD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 using S-tetralol as substrate by fluorimetry
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 336.14, ALogP 3.11, HBA 3, HBD 3, PSA 86.63, QED 0.8
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1
InChIKey: KSIXRVNXJULFCW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 using 1-acenaphthenol as substrate by spectrophotometry
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 364.2, ALogP 3.8, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1
InChIKey: IIZIUXVAXYFYCI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 using 1-acenaphthenol as substrate by spectrophotometry
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 392.25, ALogP 4.58, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CCCCOc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1[N+](=O)[O-]
InChIKey: LPANIPHXDYNVBQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 using 1-acenaphthenol as substrate by spectrophotometry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 358.35, ALogP 3.72, HBA 5, HBD 2, PSA 118.77, QED 0.42
Compound (SMILES): CC(C)Cc1cc(-c2ccc(-c3ccc(CCC(=O)O)cc3CC(C)C)cc2Cc2ccccc2)ccc1OCC(=O)O.N.N
InChIKey: ARTHGIDLAZTYCH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Bim BH3 peptide binding to GST-tagged human Mcl-1 after 3 hrs by Western blotting-based GST pull-down assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 578.75, ALogP 8.49, HBA 3, HBD 2, PSA 83.83, QED 0.16
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: XVNMHFWMJGUHNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK-OH as substrate by phosphor imaging method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: JEGXZNWQZSCMSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK-OH as substrate by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 3.24, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: USCHMMYHVNRFLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK-OH as substrate by phosphor imaging method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.42, ALogP 4.21, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: ZCJWZBQSYOQFSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK-OH as substrate by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.63, HBA 7, HBD 2, PSA 90.88, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2n1.Cl
InChIKey: SGRXIOQCKTXPRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK-OH as substrate by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.02, HBA 8, HBD 2, PSA 103.77, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCN(C)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: KEIKAKXWVRQTMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK-OH as substrate by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.89, HBA 7, HBD 1, PSA 82.09, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: NUPRDNLZQRGCRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK-OH as substrate by phosphor imaging method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 416.53, ALogP 3.97, HBA 7, HBD 1, PSA 82.09, QED 0.53
Compound (SMILES): CCCN(C(=O)c1csc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)n1)c1ccccc1
InChIKey: ZBADBMWRFHNYLK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 445.52, ALogP 4.18, HBA 7, HBD 0, PSA 110.48, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCC(C)CC1
InChIKey: AGTYNNFZJCDCDY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 423.52, ALogP 3.3, HBA 7, HBD 0, PSA 110.48, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIKey: YGULJBMUJUDJHX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 477.61, ALogP 4.47, HBA 7, HBD 0, PSA 110.48, QED 0.47
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIKey: MMLDRBOVCKDBGS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 511.5, ALogP 4.73, HBA 7, HBD 0, PSA 110.48, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)c(C(=O)N3CCc4ccccc4C3)s2)cc1[N+](=O)[O-]
InChIKey: SWTPJUPXZUBXRV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 511.5, ALogP 4.34, HBA 7, HBD 0, PSA 110.48, QED 0.38
Compound (SMILES): CN(Cc1ccccc1F)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIKey: IHFHAQSESDTDBV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 517.48, ALogP 4.55, HBA 7, HBD 0, PSA 110.48, QED 0.27
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIKey: OAFVIBMMYOJKFW-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 499.49, ALogP 4.41, HBA 7, HBD 0, PSA 110.48, QED 0.37
Compound (SMILES): CC1CCN(C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)CC1
InChIKey: ADOIUCPAWXGJSR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.49, ALogP 4.01, HBA 7, HBD 0, PSA 110.48, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)c(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIKey: SUEICZCJKXGOAJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.46, ALogP 3.77, HBA 7, HBD 0, PSA 110.48, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIKey: BOQKMRSJVMJBHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 395.46, ALogP 2.75, HBA 7, HBD 0, PSA 110.48, QED 0.58
Compound (SMILES): COc1cnc(-c2ccccn2)nc1N1CCOCC1
InChIKey: ZCWRFOGZHHEQRW-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.31, ALogP 1.38, HBA 6, HBD 0, PSA 60.37, QED 0.84
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccccc1F
InChIKey: MNEUEWDEJDGILN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Time-dependent inhibition of CYP1A2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.33, ALogP 3.3, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1c(F)cc(F)cc1F
InChIKey: MSRMXMWRFIIIMJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Time-dependent inhibition of CYP1A2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.31, ALogP 3.58, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccc(F)cc1C(F)(F)F
InChIKey: WZTXCIJAMBUMOO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Time-dependent inhibition of CYP1A2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.33, ALogP 4.32, HBA 5, HBD 1, PSA 59.93, QED 0.67
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)nc2c1
InChIKey: UCTMDJGIDNKBDF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.45, ALogP 4.69, HBA 3, HBD 1, PSA 62.82, QED 0.57
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: ZQSONULFAWDAJO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.38, ALogP 3.41, HBA 3, HBD 1, PSA 62.82, QED 0.8
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccccc3-c3ccccc3)nc2c1
InChIKey: QYIHIOVAOFXKMA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)nc2c1
InChIKey: TWKAGABGOWTMNM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: OVLFWNCKGOPFPU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: GBMMBKZVOXBMPW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.38, ALogP 4.43, HBA 3, HBD 1, PSA 62.82, QED 0.74
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2c1
InChIKey: XLSXASRFKWCYKL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.38, ALogP 4.31, HBA 4, HBD 1, PSA 72.05, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3F)nc2c1
InChIKey: STZWTQUFIPPPOA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3F)nc2c1
InChIKey: WJKJOKNERLASNI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)c(-c4ccccc4)c3)nc2c1
InChIKey: WSLDJBIBBVFJHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3Cl)nc2c1
InChIKey: NXOWVMXRWKZXSK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3Cl)nc2c1
InChIKey: ITFCVHBIFHOZNC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)c(-c4ccccc4)c3)nc2c1
InChIKey: WSRNACDNBXDTGA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3C)nc2c1
InChIKey: IMBFWYWYCCHQOY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3C)nc2c1
InChIKey: UQCBLTGPBKOQCM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(C)c(-c4ccccc4)c3)nc2c1
InChIKey: UFIJMRPHGQWUEU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)n3)nc2c1
InChIKey: YLESIDOZBVSZQT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccn3)nc2c1
InChIKey: JXONDSQREGQXDN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cncc(-c4ccccc4)c3)nc2c1
InChIKey: YVJHUNTXORFZSN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccnc(-c4ccccc4)c3)nc2c1
InChIKey: WYLTXXROXQGYPA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccc(=O)n(-c4ccccc4)c3)nc2c1
InChIKey: KKANPYOQEOCPDF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2[nH]c(-c3ccc(=O)n(-c4ccccc4)c3)nc2c1
InChIKey: AYWOBRMICRHNEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.5, ALogP 3.95, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): O=c1ccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)cn1-c1ccccc1
InChIKey: TWDJYRDXTHJMHU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.38, ALogP 3.67, HBA 5, HBD 1, PSA 84.82, QED 0.55
Compound (SMILES): O=c1ccc(-c2nc3cc(S(=O)(=O)CC(F)(F)F)ccc3[nH]2)cn1-c1ccccc1
InChIKey: ASOXHYLKWBYUGP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.41, ALogP 3.72, HBA 5, HBD 1, PSA 84.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cn(-c4ccccc4)ccc3=O)nc2c1
InChIKey: IGDKFGZQZAKEIU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccn(-c4ccccc4)c3=O)nc2c1.Cl
InChIKey: GTLZLQHDDDIYEB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(NCc4ccc5c(c4)OCO5)cc23)c1
InChIKey: CVXGWPCZIJNFAQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant HER2 expressed in baculovirus infected Sf9 cells using [32P]ATP incubated for 30 mins prior to ATP addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 404.86, ALogP 5.37, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc(NCc4ccc5c(c4)OCCCO5)cc23)c1
InChIKey: GGUUHEFKRMTXOW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant HER2 expressed in baculovirus infected Sf9 cells using [32P]ATP incubated for 30 mins prior to ATP addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 477.36, ALogP 5.91, HBA 6, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(NCc4ccc5c(c4)OCCCCO5)cc23)c1
InChIKey: ZIWYLPCGKQEKRU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant HER2 expressed in baculovirus infected Sf9 cells using [32P]ATP incubated for 30 mins prior to ATP addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.94, ALogP 6.19, HBA 6, HBD 2, PSA 68.3, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)c1cc2cc(O)c(O)cc2[nH]1
InChIKey: TWYGWSBDUAYKOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 282.3, ALogP 2.51, HBA 3, HBD 4, PSA 85.35, QED 0.56
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: GLWYAZGVFPQERJ-DHDCSXOGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 303.29, ALogP 2.47, HBA 5, HBD 1, PSA 68.53, QED 0.4
Compound (SMILES): CC(=O)c1c(C(=O)O)n(C)c2cc3c(cc12)OCO3
InChIKey: MSQYFBOARCZQJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 261.23, ALogP 1.81, HBA 5, HBD 1, PSA 77.76, QED 0.83
Compound (SMILES): COc1ccccc1/C(O)=C/C(=O)/C=C(\O)C(=O)O
InChIKey: VBMMVOBSMVNEDI-SQXCDDPUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 264.23, ALogP 1.69, HBA 5, HBD 3, PSA 104.06, QED 0.55
Compound (SMILES): COC(=O)/C(O)=C/C(=O)/C=C(\O)c1ccccc1OC
InChIKey: UQWSSOBMGXYYND-OXAWKVHCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 278.26, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.48
Compound (SMILES): CCn1cc(-c2cc(C(=O)O)n[nH]2)c2ccccc21
InChIKey: HAMGTRPEYUYOQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 255.28, ALogP 2.75, HBA 3, HBD 2, PSA 70.91, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)[nH]n1
InChIKey: UMBNLHISMDBAOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 317.35, ALogP 3.78, HBA 3, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): COC(=O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)[nH]n1
InChIKey: UGSLTXDALPGIBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.38, ALogP 3.87, HBA 4, HBD 1, PSA 59.91, QED 0.58
Compound (SMILES): O=C(O)/C(O)=C1/C(=O)Nc2ccccc21
InChIKey: AYXHTLYVLFBGFZ-FPLPWBNLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 205.17, ALogP 0.99, HBA 3, HBD 3, PSA 86.63, QED 0.47
Compound (SMILES): COC(=O)/C(O)=C1/C(=O)Nc2ccccc21
InChIKey: QTCJRPWPTSANPA-HJWRWDBZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 219.2, ALogP 1.08, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): COC(=O)/C(O)=C1/C(=O)N(c2ccccc2)c2ccccc21
InChIKey: SDXYEGNVVCKOFJ-PFONDFGASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 295.29, ALogP 2.81, HBA 4, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CCn1cc(C2=C(O)C(=O)NC2=O)c2ccccc21
InChIKey: LZOXRRZQUWDFMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 256.26, ALogP 1.59, HBA 4, HBD 2, PSA 71.33, QED 0.8
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)c1cc2cc(O)c(O)cc2[nH]1
InChIKey: TUBOBKVJOSIWIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 328.32, ALogP 1.96, HBA 5, HBD 6, PSA 125.81, QED 0.41
Compound (SMILES): O=C(N1CCC(c2c[nH]c3ncccc23)C1)C1(c2ccccc2)CC1
InChIKey: KONDYSYBNMOPRN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 331.42, ALogP 3.61, HBA 2, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): CC(C)(C(=O)N1CCC(c2c[nH]c3ncccc23)C1)c1ccc(Cl)cc1
InChIKey: VGKMTBSSNGZXKS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 367.88, ALogP 4.51, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)c(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIKey: YEVSHPJPZMOPOG-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.56, ALogP 4.41, HBA 7, HBD 0, PSA 110.48, QED 0.4
Compound (SMILES): CCc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCCCC1
InChIKey: RSFGEIMRRNTSHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 423.52, ALogP 3.31, HBA 7, HBD 0, PSA 110.48, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)s2)cc1[N+](=O)[O-]
InChIKey: RJBHRIIEYCYSRK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.57, ALogP 3.82, HBA 7, HBD 1, PSA 119.27, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCCCC1
InChIKey: ZZBJVVMXMMDHEW-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.49, ALogP 3.06, HBA 7, HBD 0, PSA 110.48, QED 0.57
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)C1
InChIKey: JTUQQNGPPZILDJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 531.58, ALogP 5.18, HBA 7, HBD 0, PSA 110.48, QED 0.4
Compound (SMILES): CCc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIKey: GMITTXRKDVNPGH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 491.64, ALogP 4.73, HBA 7, HBD 0, PSA 110.48, QED 0.44
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIKey: VDRPYFBBLBGDEM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 517.48, ALogP 4.55, HBA 7, HBD 0, PSA 110.48, QED 0.27
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)c1cnc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)s1
InChIKey: FQPVDBNCZQKCSP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TRalpha assessed as inhibition of interaction with SRC2-2 by fluorescence polarisation assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 449.49, ALogP 3.53, HBA 7, HBD 0, PSA 110.48, QED 0.42
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FFHBJDQSGDNCIV-MFVUMRCOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1025.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: LMTCYYTZYVZVDJ-WCHRTOSNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1510.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: XTFWFFODDNNYFQ-OCUCUBOXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1707.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: IVRFZQRHPFZUMZ-WGEDKLGZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1543.75
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: UBKGFMZTCLCOLM-AVUNRILVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1740.13