lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Cl)c(C(=O)NCCc3ccccc3Cl)c2)nc1
InChIKey: GVYBWQGKIRDYEM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 414.29, ALogP 4.13, HBA 3, HBD 2, PSA 85.08, QED 0.64
Compound (SMILES): CC(O)c1ccc(-c2ccc(Cl)c(C(=O)NCCc3ccccc3Cl)c2)nc1
InChIKey: VNPDSQWOHMHZND-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 415.32, ALogP 5.08, HBA 3, HBD 2, PSA 62.22, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc(Cl)c(C(=O)NCCc3ccccc3Cl)c2)nn1
InChIKey: REIPADPVLXOMRB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.28, ALogP 4.73, HBA 3, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(Cl)c(C(=O)NCCc3ccccc3Cl)c2)nn1
InChIKey: XADKLAWJJKURMF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 402.28, ALogP 4.43, HBA 4, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1cc(-c2n[nH]c(=O)[nH]c2=O)ccc1Cl
InChIKey: WKCFNVNXXJWGJI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 405.24, ALogP 2.4, HBA 4, HBD 3, PSA 107.71, QED 0.61
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-c2c[nH]cn2)ccc1Cl
InChIKey: QTPSWOYZQPVWCS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 347.85, ALogP 3.55, HBA 3, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): Cc1nc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)cs1
InChIKey: ZHZBXFUVSNJEQL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 378.93, ALogP 4.59, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-c2cnoc2)ccc1Cl
InChIKey: XYMYWMOFIPIHCA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.83, ALogP 3.81, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): COc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1
InChIKey: AEMWRIGKOGGMDH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 389.88, ALogP 3.62, HBA 5, HBD 2, PSA 84.34, QED 0.76
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-c2ccc(=O)[nH]n2)ccc1Cl
InChIKey: VWEPNTVYMUTNBW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 375.86, ALogP 2.91, HBA 4, HBD 3, PSA 95.08, QED 0.72
Compound (SMILES): Cn1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)n1
InChIKey: YDEJGKAAZCMVHH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 361.87, ALogP 3.56, HBA 4, HBD 2, PSA 67.15, QED 0.82
Compound (SMILES): Cn1nccc1-c1ccc(Cl)c(C(=O)NCC2(O)CCCCCC2)c1
InChIKey: BZNYFRDRHORFCT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.87, ALogP 3.56, HBA 4, HBD 2, PSA 67.15, QED 0.82
Compound (SMILES): Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@@H](O)CN.Cl
InChIKey: WABOPISTAPYJDC-LMOVPXPDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.97, ALogP 2.65, HBA 6, HBD 4, PSA 113.4, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@H](O)CN.Cl
InChIKey: WABOPISTAPYJDC-UNTBIKODSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.97, ALogP 2.65, HBA 6, HBD 4, PSA 113.4, QED 0.5
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(-n6cnnn6)cc54)CC3)nc2N1
InChIKey: WMCQCTQIIKAREG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.54, ALogP 0.37, HBA 11, HBD 2, PSA 139.63, QED 0.46
Compound (SMILES): CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2
InChIKey: ZFJXFNJHYVVZQG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.55, ALogP 1.45, HBA 8, HBD 3, PSA 116.26, QED 0.54
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(O)cc54)CC3)nc2N1
InChIKey: LUGYILCUTNOWCZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.5, ALogP 1.1, HBA 8, HBD 3, PSA 116.26, QED 0.6
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Br)cc54)CC3)nc2N1
InChIKey: IOTQMKWKQPFOSC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 516.4, ALogP 2.15, HBA 7, HBD 2, PSA 96.03, QED 0.61
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(NC(=O)C(F)(F)F)cc54)CC3)nc2N1
InChIKey: ULPLMNIDEXAPFB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.52, ALogP 1.89, HBA 8, HBD 3, PSA 125.13, QED 0.48
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(C(=O)O)cc54)CC3)nc2N1
InChIKey: ZPJNSZPJBCRZQR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.51, ALogP 1.09, HBA 8, HBD 3, PSA 133.33, QED 0.53
Compound (SMILES): COC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2
InChIKey: PNCOYZRWNSWTLL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 495.54, ALogP 1.18, HBA 9, HBD 2, PSA 122.33, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2
InChIKey: ZKUCQWGFICXSOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 515.59, ALogP 0.8, HBA 9, HBD 2, PSA 130.17, QED 0.55
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc([N+](=O)[O-])cc54)CC3)nc2N1
InChIKey: VEXIRMNIIKRZHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 482.5, ALogP 1.3, HBA 9, HBD 2, PSA 139.17, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2
InChIKey: RHKBXXBUIGYJKK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.62, ALogP 1.19, HBA 9, HBD 2, PSA 130.17, QED 0.52
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(OC(F)(F)F)cc54)CC3)nc2N1
InChIKey: SJFWKKUVCFFLOM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 521.5, ALogP 2.29, HBA 8, HBD 2, PSA 105.26, QED 0.57
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2
InChIKey: HJOYSJFIOFFFHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 479.54, ALogP 1.59, HBA 8, HBD 2, PSA 113.1, QED 0.58
Compound (SMILES): N#Cc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2
InChIKey: ILRMRAZASPTXGW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 462.51, ALogP 1.26, HBA 8, HBD 2, PSA 119.82, QED 0.66
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1
InChIKey: RZIVGMQLIWOSLN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 471.95, ALogP 2.05, HBA 7, HBD 2, PSA 96.03, QED 0.67
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(F)cc54)CC3)nc2N1
InChIKey: YENDMGDQIBLVIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.49, ALogP 1.53, HBA 7, HBD 2, PSA 96.03, QED 0.68
Compound (SMILES): COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2
InChIKey: IGDZHDGNJOJQBX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 467.53, ALogP 1.4, HBA 8, HBD 2, PSA 105.26, QED 0.63
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(-c6ccco6)cc54)CC3)nc2N1
InChIKey: BBYRVOHZWJHMHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 503.56, ALogP 2.65, HBA 8, HBD 2, PSA 109.17, QED 0.51
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIKey: NRJJRVIMKKANAW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R receptor expressed in HEK293 cells at 10 uM after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.34, ALogP 1.9, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): N=C(N)NCCCc1ccccc1
InChIKey: WIPPGLNWEIAUEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5-HT3AR expressed in HEK293 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 177.25, ALogP 1.1, HBA 1, HBD 3, PSA 61.9, QED 0.37
Compound (SMILES): CN1CCC(=Cc2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: LZFIKFXIHTZOJR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R receptor expressed in SK-N-MC cells at 10 uM after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 261.76, ALogP 3.33, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: QIXXUKXLULSIND-REMOFRLVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst1 receptor in CHO cells after 2 hrs by autoradiography
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1614.87
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: QIXXUKXLULSIND-TTZRXDBLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst1 receptor in CHO cells after 2 hrs by autoradiography
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1614.87
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PPMRXEMNCQTEFU-DQMVLKBGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst1 receptor in CHO cells after 2 hrs by autoradiography
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1648.93
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PPMRXEMNCQTEFU-RPZSHQLJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst1 receptor in CHO cells after 2 hrs by autoradiography
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1648.93
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PCOKLAQIKLJNCC-TUQJLTHMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst1 receptor in CHO cells after 2 hrs by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1678.96
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PCOKLAQIKLJNCC-PPQOTRBLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst1 receptor in CHO cells after 2 hrs by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1678.96
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-VJLATZRLSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst5 receptor in HEK293 cells after 2 hrs by autoradiography
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZWDCQOWLWNRGRH-LWNGEPAASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst1 receptor in CHO cells after 2 hrs by autoradiography
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1090.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QGPLCSNQORHDTQ-UVDDJNJYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst1 receptor in CHO cells after 2 hrs by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1120.37
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QGPLCSNQORHDTQ-VQFDOSOCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst1 receptor in CHO cells after 2 hrs by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1120.37
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChIKey: RECOBLXZEHQJJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.51, ALogP 5.32, HBA 8, HBD 3, PSA 123.43, QED 0.35
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChIKey: FJUMAPNPNSYMAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 463.49, ALogP 5.37, HBA 8, HBD 2, PSA 120.63, QED 0.39
Compound (SMILES): COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChIKey: FFLVHWGDEYLFKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 479.56, ALogP 5.73, HBA 8, HBD 2, PSA 111.4, QED 0.34
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2cc1OC
InChIKey: JWDQUGVEIYDIDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 462.51, ALogP 5.32, HBA 8, HBD 3, PSA 123.43, QED 0.35
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)c2cc1OC
InChIKey: QPJTXOPHNPRKOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.43, ALogP 6.1, HBA 6, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cccc(C(C)(C)C)c4)c3)c2cc1OC
InChIKey: XLDWUSQMDJOMMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 472.55, ALogP 6.38, HBA 6, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)c1
InChIKey: ILRHFINBZIHVAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.46, ALogP 5.09, HBA 7, HBD 2, PSA 103.83, QED 0.41
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccc(Cl)cc4)c3)c2cc1OC
InChIKey: SUAVWHXDRSHRAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.88, ALogP 5.74, HBA 6, HBD 2, PSA 94.6, QED 0.39
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccc(C(C)(C)C)cc4)c3)c2cc1OC
InChIKey: BWKRBEKNGFHQLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 472.55, ALogP 6.38, HBA 6, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OC
InChIKey: LFWLHYKPWIJSBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 518.88, ALogP 6.76, HBA 6, HBD 2, PSA 94.6, QED 0.29
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3C)c2cc1OC
InChIKey: QLLMCJODYDQMKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 477.52, ALogP 5.68, HBA 8, HBD 2, PSA 120.63, QED 0.36
Compound (SMILES): COc1cc2ncnc(Oc3ccc(F)c(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChIKey: BFGHWVXEBAHITM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 481.48, ALogP 5.51, HBA 8, HBD 2, PSA 120.63, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Cl)c(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChIKey: SOSHULPZORWFMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 497.94, ALogP 6.02, HBA 8, HBD 2, PSA 120.63, QED 0.33
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(C)c2)N=C1N
InChIKey: CORGHEXKCNZSJU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.38, ALogP 0.91, HBA 7, HBD 1, PSA 102.29, QED 0.76
Compound (SMILES): CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
InChIKey: DNDFMOOQRXKYQL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 361.41, ALogP 1.39, HBA 7, HBD 1, PSA 102.29, QED 0.76
Compound (SMILES): CCn1cc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
InChIKey: QFKPRVADZPYBNW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.4, ALogP 1.53, HBA 7, HBD 1, PSA 102.29, QED 0.74
Compound (SMILES): CN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2cnn(CC(F)(F)F)c2)N=C1N
InChIKey: FCWFCMGXLUBIQD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.37, ALogP 2.07, HBA 7, HBD 1, PSA 102.29, QED 0.64
Compound (SMILES): CC(C)n1cc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
InChIKey: VGIXLLYAMZATOQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.43, ALogP 2.09, HBA 7, HBD 1, PSA 102.29, QED 0.73
Compound (SMILES): CC(C)Cn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
InChIKey: GJCACXYIYRCVKX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.46, ALogP 2.03, HBA 7, HBD 1, PSA 102.29, QED 0.72
Compound (SMILES): CC(C)CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
InChIKey: DUYKHVPWTFUMKA-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.49, ALogP 2.42, HBA 7, HBD 1, PSA 102.29, QED 0.68
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N
InChIKey: AMYWYRFRJYJRAM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.52, ALogP 2.81, HBA 7, HBD 1, PSA 102.29, QED 0.69
Compound (SMILES): CCCCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
InChIKey: CRGYAUNBGVFARQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.46, ALogP 2.17, HBA 7, HBD 1, PSA 102.29, QED 0.7
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(C3CCCC3)c2)N=C1N
InChIKey: RSBLHFREHLCSDX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.47, ALogP 2.49, HBA 7, HBD 1, PSA 102.29, QED 0.72
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(CCC3CCCCC3)c2)N=C1N
InChIKey: IMPSJODCGOEHNO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.56, ALogP 3.34, HBA 7, HBD 1, PSA 102.29, QED 0.63
Compound (SMILES): CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: IKJXVRPWMOVIMY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 378.41, ALogP 2.13, HBA 6, HBD 1, PSA 89.4, QED 0.7
Compound (SMILES): CCn1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: IKJXVRPWMOVIMY-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.41, ALogP 2.13, HBA 6, HBD 1, PSA 89.4, QED 0.7
Compound (SMILES): Cc1ccc(B(O)O)cc1F
InChIKey: WPVBHUUZDFUIJA-UHFFFAOYSA-N
Target: LuxP/Q (PROTEIN COMPLEX), Vibrio harveyi
UniProt: P54302
Assay: Antagonist activity against LuxPQ quorum sensing system in Vibrio harveyi MM32 assessed as inhibition of luminescence intensity incubated for 3 to 4 hrs by luminescence microplate reader analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 153.95
Compound (SMILES): COC(=O)c1ccc(B(O)O)cc1
InChIKey: PQCXFUXRTRESBD-UHFFFAOYSA-N
Target: LuxP/Q (PROTEIN COMPLEX), Vibrio harveyi
UniProt: P54302
Assay: Antagonist activity against LuxPQ quorum sensing system in Vibrio harveyi MM32 assessed as inhibition of luminescence intensity incubated for 3 to 4 hrs by luminescence microplate reader analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 179.97
Compound (SMILES): OB(O)c1ccc(OCc2ccccc2)cc1
InChIKey: DMJHEIDWSIAXCS-UHFFFAOYSA-N
Target: LuxP/Q (PROTEIN COMPLEX), Vibrio harveyi
UniProt: P54302
Assay: Antagonist activity against LuxPQ quorum sensing system in Vibrio harveyi MM32 assessed as inhibition of luminescence intensity incubated for 3 to 4 hrs by luminescence microplate reader analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.06
Compound (SMILES): Cc1ccc(B(O)O)c(F)c1
InChIKey: LIXXGOMAGHXIMP-UHFFFAOYSA-N
Target: LuxP/Q (PROTEIN COMPLEX), Vibrio harveyi
UniProt: P54302
Assay: Antagonist activity against LuxPQ quorum sensing system in Vibrio harveyi MM32 assessed as inhibition of luminescence intensity incubated for 3 to 4 hrs by luminescence microplate reader analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 153.95
Compound (SMILES): CCCCn1ncc(C(=O)O)c1Nc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: NBSBZSIBRSNSCK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 403.45, ALogP 3.97, HBA 7, HBD 3, PSA 121.61, QED 0.41
Compound (SMILES): Cc1cccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)c1
InChIKey: JECDGNOBGBDIPY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from human recombinant Bcl2 after 30 mins by by competitive fluorescence polarization assay
Measurement: Ki = 6031 nM (pChEMBL 5.21999979019165)
Descriptors: MW 336.35, ALogP 4.56, HBA 3, HBD 0, PSA 62.45, QED 0.69
Compound (SMILES): Cc1ccccc1Oc1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12
InChIKey: WJGYEKOJLFTYIV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from human recombinant Bcl2 after 30 mins by by competitive fluorescence polarization assay
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 336.35, ALogP 4.56, HBA 3, HBD 0, PSA 62.45, QED 0.69
Compound (SMILES): COc1ccccc1Oc1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12
InChIKey: PRNJUJSNFAYRNO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from human recombinant Bcl2 after 30 mins by by competitive fluorescence polarization assay
Measurement: Ki = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.35, ALogP 4.26, HBA 4, HBD 0, PSA 71.68, QED 0.71
Compound (SMILES): COc1cccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)c1
InChIKey: DJPQAPIYCYUTLR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from human recombinant Bcl2 after 30 mins by by competitive fluorescence polarization assay
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 352.35, ALogP 4.26, HBA 4, HBD 0, PSA 71.68, QED 0.71
Compound (SMILES): CCC(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: VTYCCCCZIPADRN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from human recombinant Bcl2 after 30 mins by by competitive fluorescence polarization assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.43, ALogP 5.77, HBA 3, HBD 0, PSA 62.45, QED 0.58
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2ccc3nccnc3c2)n1
InChIKey: SICGTEGXKUZSHU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.48, ALogP 4.5, HBA 6, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2ccc3nc(C)c(C)nc3c2)n1
InChIKey: STWGGWFROPAXHA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.53, ALogP 5.12, HBA 6, HBD 1, PSA 85.59, QED 0.4
Compound (SMILES): c1nc(CC2CCCCC2)c[nH]1
InChIKey: RWBFCYZFACUBIZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R receptor expressed in SK-N-MC cells at 10 uM after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 164.25, ALogP 2.53, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): O=C1CCC(c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: PAWKQFHVEWLZGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 315.46, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: NBCFVKKQKAXINS-TYKWCNGQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.54, ALogP 4.53, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): CN(C)[C@H]1CC[C@H](c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: NBCFVKKQKAXINS-XUTJKUGGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 344.54, ALogP 4.53, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): c1cc([C@H]2CC[C@@H](N3CCC3)CC2)ccc1OCCCN1CCCCC1
InChIKey: BUPDKQVYUKWVSM-GRGXKFILSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 356.55, ALogP 4.67, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): c1cc([C@H]2CC[C@H](N3CCC3)CC2)ccc1OCCCN1CCCCC1
InChIKey: BUPDKQVYUKWVSM-AQYVVDRMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]Iodoproxyfan from mouse brain cortex histamine H3 receptor after 60 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 356.55, ALogP 4.67, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): c1cc([C@H]2CC[C@@H](N3CCCC3)CC2)ccc1OCCCN1CCCCC1
InChIKey: IIGOTHGDDVVXRO-DKXQDJALSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.58, ALogP 5.06, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): c1cc([C@H]2CC[C@H](N3CCCC3)CC2)ccc1OCCCN1CCCCC1
InChIKey: IIGOTHGDDVVXRO-AFARHQOCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 370.58, ALogP 5.06, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): c1cc([C@H]2CC[C@H](N3CCCCC3)CC2)ccc1OCCCN1CCCCC1
InChIKey: DQDIOQCBDIFEQD-HCGLCNNCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]Iodoproxyfan from mouse brain cortex histamine H3 receptor after 60 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 384.61, ALogP 5.45, HBA 3, HBD 0, PSA 15.71, QED 0.58
Compound (SMILES): CC1CCN([C@H]2CC[C@@H](c3ccc(OCCCN4CCCCC4)cc3)CC2)CC1
InChIKey: JWSVZHPKZOJECJ-GUOBSTCESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 398.64, ALogP 5.7, HBA 3, HBD 0, PSA 15.71, QED 0.55
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](c3ccc(OCCCN4CCCCC4)cc3)CC2)CC1
InChIKey: CAGJHEKGANXSNK-QUPDYRNUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 399.62, ALogP 4.22, HBA 4, HBD 0, PSA 18.95, QED 0.64
Compound (SMILES): CN1CCN([C@H]2CC[C@H](c3ccc(OCCCN4CCCCC4)cc3)CC2)CC1
InChIKey: CAGJHEKGANXSNK-HCGLCNNCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]Iodoproxyfan from mouse brain cortex histamine H3 receptor after 60 mins
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 399.62, ALogP 4.22, HBA 4, HBD 0, PSA 18.95, QED 0.64
Compound (SMILES): c1cc([C@H]2CC[C@@H](N3CCOCC3)CC2)ccc1OCCCN1CCCCC1
InChIKey: NFMCJKWXWBIFGH-DKXQDJALSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 386.58, ALogP 4.3, HBA 4, HBD 0, PSA 24.94, QED 0.65
Compound (SMILES): c1cc([C@H]2CC[C@H](N3CCOCC3)CC2)ccc1OCCCN1CCCCC1
InChIKey: NFMCJKWXWBIFGH-AFARHQOCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 386.58, ALogP 4.3, HBA 4, HBD 0, PSA 24.94, QED 0.65
Compound (SMILES): OC1CCN([C@H]2CC[C@@H](c3ccc(OCCCN4CCCCC4)cc3)CC2)CC1
InChIKey: UMGZDRCZPRURFJ-DKXQDJALSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 400.61, ALogP 4.42, HBA 4, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): OC1CCN([C@H]2CC[C@H](c3ccc(OCCCN4CCCCC4)cc3)CC2)CC1
InChIKey: UMGZDRCZPRURFJ-AFARHQOCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 400.61, ALogP 4.42, HBA 4, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): c1ccc2c(c1)CN([C@H]1CC[C@@H](c3ccc(OCCCN4CCCCC4)cc3)CC1)C2
InChIKey: IEPREURIPCPAKP-KICRTILUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 418.63, ALogP 5.98, HBA 3, HBD 0, PSA 15.71, QED 0.51
Compound (SMILES): c1ccc2c(c1)CN([C@H]1CC[C@H](c3ccc(OCCCN4CCCCC4)cc3)CC1)C2
InChIKey: IEPREURIPCPAKP-JIBACQESSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]Iodoproxyfan from mouse brain cortex histamine H3 receptor after 60 mins
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 418.63, ALogP 5.98, HBA 3, HBD 0, PSA 15.71, QED 0.51
Compound (SMILES): c1ccc(CN[C@H]2CC[C@@H](c3ccc(OCCCN4CCCCC4)cc3)CC2)cc1
InChIKey: MYSZKGRXICYNIZ-OGLKEZPNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 406.61, ALogP 5.76, HBA 3, HBD 1, PSA 24.5, QED 0.54
Compound (SMILES): c1ccc(CN[C@H]2CC[C@H](c3ccc(OCCCN4CCCCC4)cc3)CC2)cc1
InChIKey: MYSZKGRXICYNIZ-YOCNBXQISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.61, ALogP 5.76, HBA 3, HBD 1, PSA 24.5, QED 0.54
Compound (SMILES): CCCCN[C@H]1CC[C@@H](c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: YSFJQETUBNXLQX-DKXQDJALSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.6, ALogP 5.36, HBA 3, HBD 1, PSA 24.5, QED 0.56
Compound (SMILES): CCCCN[C@H]1CC[C@H](c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: YSFJQETUBNXLQX-AFARHQOCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.6, ALogP 5.36, HBA 3, HBD 1, PSA 24.5, QED 0.56
Compound (SMILES): CN[C@H]1CC[C@H](c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: OEGLZFKWQUORTQ-KESTWPANSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 330.52, ALogP 4.19, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): CN([C@H]1CC[C@H](c2ccc(OCCCN3CCCCC3)cc2)CC1)S(=O)(=O)c1ccccc1
InChIKey: VTVIRCKBHVYEBQ-ALOJWSFFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 470.68, ALogP 5.29, HBA 4, HBD 0, PSA 49.85, QED 0.47
Compound (SMILES): Cc1ccc(C)c(-c2ccc(C(=O)Nc3c(C)cccc3C)n2C)c1
InChIKey: ZWPSJECOTGKAKZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at human S1P4 receptor expressed in EDG6-bla U2OS cells coexpressing human endothelial differentiation gene 6 linked to GAL4-VP16 assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.45, ALogP 5.18, HBA 2, HBD 1, PSA 34.03, QED 0.7
Compound (SMILES): Cc1ccc(C)c(-c2ccc(C(=O)Nc3c(C)cccc3C)s2)c1
InChIKey: GEJJRBDCCFHTMM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at human S1P4 receptor expressed in EDG6-bla U2OS cells coexpressing human endothelial differentiation gene 6 linked to GAL4-VP16 assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 335.47, ALogP 5.9, HBA 2, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(=O)Nc3c(C)cccc3C)co2)c1
InChIKey: SGAQPVLPJPQVOB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at human S1P4 receptor expressed in EDG6-bla U2OS cells coexpressing human endothelial differentiation gene 6 linked to GAL4-VP16 assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 319.4, ALogP 5.43, HBA 2, HBD 1, PSA 42.24, QED 0.7
Compound (SMILES): Cc1ccc(C)c(-c2coc(C(=O)Nc3c(C)cccc3C)c2)c1
InChIKey: HBSXXUMTZRUQGJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at human S1P4 receptor expressed in EDG6-bla U2OS cells coexpressing human endothelial differentiation gene 6 linked to GAL4-VP16 assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.4, ALogP 5.43, HBA 2, HBD 1, PSA 42.24, QED 0.7
Compound (SMILES): Cc1ccc(C)c(-c2cc(C)c(C(=O)Nc3c(C)cccc3C)o2)c1
InChIKey: BGKKNACJCUASLF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at human S1P4 receptor expressed in EDG6-bla U2OS cells coexpressing human endothelial differentiation gene 6 linked to GAL4-VP16 assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 333.43, ALogP 5.74, HBA 2, HBD 1, PSA 42.24, QED 0.66