lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)[C@H](n2ccnc2)CCC1(C)C
InChIKey: LEOKNFOQHCUMCU-SRXKHEPPSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of ATRA-induced CYP26 in human T47D cells assessed as ATRA metabolism using [11.12-3H]-ATRA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 380.53, ALogP 5.74, HBA 4, HBD 0, PSA 44.12, QED 0.36
Compound (SMILES): CC(CCN1CCC(NCc2ccc(-c3ccc(Cl)cc3)o2)C1)CC(C)(C)C
InChIKey: HVSUVGONQPOCEW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH1 receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.01, ALogP 6.23, HBA 3, HBD 1, PSA 28.41, QED 0.57
Compound (SMILES): O=C(Cc1csc2ccccc12)NC[C@H]1CCCN1Cc1ccc(Cl)c(Cl)c1
InChIKey: ZGXXRCHPJRBHFM-QGZVFWFLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH1 receptor
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 433.4, ALogP 5.53, HBA 3, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): O=C(CCCc1ccccc1)NC[C@H]1CCCN1CCc1ccccc1
InChIKey: HFTIKXYSNDRVRI-JOCHJYFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH1 receptor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 350.51, ALogP 3.83, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: GPXLMGHLHQJAGZ-JTDSTZFVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.48, ALogP 2.48, HBA 5, HBD 2, PSA 95.94, QED 0.73
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCS(=N)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: FANCTJAFZSYTIS-IQUVVAJASA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24 hydroxylase expressed in V79 cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 483.72, ALogP 6.26, HBA 4, HBD 3, PSA 81.38, QED 0.45
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: KYRSNWPSSXSNEP-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to inhibit the purified wild-type HIV-1 Protease
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 536.68, ALogP 4.23, HBA 5, HBD 4, PSA 116.05, QED 0.25
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2ccnc2)C(C)(C)CCC1n1ccnc1
InChIKey: YATHTDAMJIBVQL-NOTPUAICSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of ATRA-induced CYP26 in human MCF7 cells assessed ATRA as metabolism using [11.12-3H]-ATRA
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 416.57, ALogP 6.1, HBA 5, HBD 0, PSA 52.71, QED 0.42
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cncn2)C(C)(C)CCC1
InChIKey: RZKOGSKZEKBEDG-DZBDEXCTSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Displacement of [11,12-3H]ARTA from RARalpha
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.49, ALogP 5.45, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: YEUMEJHOKABUMX-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as stimulation of cAMP production
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 540.13, ALogP 3.07, HBA 6, HBD 3, PSA 90.7, QED 0.33
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1n1ccnc1
InChIKey: MRFBVQCSZMKBFY-ARSQLPCUSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Displacement of [11,12-3H]ARTA from RARalpha
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 366.51, ALogP 5.65, HBA 3, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): NC(=S)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: MRHSLKWFXGABPK-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 333.82, ALogP 3.87, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): FC(F)(F)c1sc(-c2nc(-c3ccccc3)no2)cc1-c1ccccc1
InChIKey: PJHDZYVIURRTBF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.37, ALogP 6.15, HBA 4, HBD 0, PSA 38.92, QED 0.43
Compound (SMILES): FC(F)(F)c1sc(-c2nc(-c3ccc(Cl)cc3Cl)no2)cc1-c1ccccc1
InChIKey: UDLYEMLMPPYKCH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 441.26, ALogP 7.46, HBA 4, HBD 0, PSA 38.92, QED 0.33
Compound (SMILES): O=C(O)Cc1ccc(Cl)cc1NC(=O)Nc1cccc(Br)c1
InChIKey: LBWDNZCDWOZSOL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 383.63, ALogP 4.37, HBA 2, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCS(=O)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: FWJLSQNOVVHPLP-BWCFFMPASA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24 hydroxylase expressed in V79 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 484.7, ALogP 5.63, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): FC(F)(F)c1cccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)c1
InChIKey: OYMNPJXKQVTQTR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 440.37, ALogP 7.17, HBA 4, HBD 0, PSA 38.92, QED 0.32
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cc2)C1
InChIKey: QGDUQFMYMKUVHT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 485.49, ALogP 5.67, HBA 6, HBD 1, PSA 79.46, QED 0.38
Compound (SMILES): O=C(O)CCc1ccc(Cl)cc1NC(=O)Nc1cccc(Br)c1
InChIKey: CQFFISLLTAUFJT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.66, ALogP 4.76, HBA 2, HBD 3, PSA 78.43, QED 0.68
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1S(=O)(=O)O
InChIKey: FUZOGGHSNBXLIL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.66, ALogP 3.99, HBA 3, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1-c1nnn[nH]1
InChIKey: KPIUSQVXLDOKOG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.63, ALogP 3.93, HBA 4, HBD 3, PSA 95.59, QED 0.63
Compound (SMILES): O=C(O)C1CCN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: BPANWCJVYBGZFM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 461.51, ALogP 5.92, HBA 4, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(C)c(O)c(C)c1
InChIKey: QDFXYZHYSUTYPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 294.35, ALogP 4.55, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1-c1nc(=O)o[nH]1
InChIKey: BIAYVBTUMYRJBI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 409.63, ALogP 4.09, HBA 4, HBD 3, PSA 100.02, QED 0.61
Compound (SMILES): COC(=O)c1ccc(Cl)cc1NC(=O)Nc1cccc(Br)c1
InChIKey: UVSNUAIJNZDNLC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.63, ALogP 4.53, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): Cc1ncc2c(n1)-c1ccccc1C2n1ccnc1
InChIKey: BBGGTIYYIGXEIP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 248.29, ALogP 2.6, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): O=C1c2ccccc2-c2nnc(Cn3ccnc3)cc21
InChIKey: GFPNFJWMHLRZIW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 26630 nM (pChEMBL 4.579999923706055)
Descriptors: MW 262.27, ALogP 1.93, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): c1ccc2c(c1)-c1ccccc1C2n1ccnc1
InChIKey: TULIZIRHYBBLAI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 232.29, ALogP 3.5, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(C(F)(F)F)c2)C1
InChIKey: ZGGLMGHJHZWEKX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 515.48, ALogP 6.55, HBA 4, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Br)c2)C1
InChIKey: BDXDATLHTUEDJA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.37, ALogP 6.29, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(C)c(OC)c(C)c1
InChIKey: OIJBSUIRLBECOE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.38, ALogP 4.85, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCc1oc2ccccc2c1C(O)c1cc(Br)c(O)c(Br)c1
InChIKey: XJYGBWCERLPZTG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.1, ALogP 5.31, HBA 3, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(Br)c(OC)c(Br)c1
InChIKey: BFNPMHRTUYWBIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 438.12, ALogP 5.76, HBA 3, HBD 0, PSA 39.44, QED 0.49
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1CO
InChIKey: OUSWYYCWDJPHEW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.72, ALogP 4.5, HBA 2, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): N#Cc1ccc(Cl)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: ICMMYKOSJRFSOR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 339.7, ALogP 4.87, HBA 2, HBD 2, PSA 64.92, QED 0.82
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: SDDAUARQYMNCKA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 370.59, ALogP 4.65, HBA 3, HBD 2, PSA 84.27, QED 0.61
Compound (SMILES): c1ccc(C2(n3ccnc3)c3ccccc3-c3ccccc32)cc1
InChIKey: DNCKVRPGVMTVNH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 308.38, ALogP 4.7, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1
InChIKey: AHFAXNLVTHDCEY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 481.92, ALogP 6.18, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(F)c2)C1
InChIKey: LSXRZLMJNWYNPW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 465.47, ALogP 5.67, HBA 4, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): CCc1oc2ccccc2c1C(=O)Cc1cc(Br)c(O)c(Br)c1
InChIKey: NMQOOZHZUVRLGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.12, ALogP 5.65, HBA 3, HBD 1, PSA 50.44, QED 0.54
Compound (SMILES): Cc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: AXXXUMWURVOUSY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 410.06, ALogP 5.2, HBA 3, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): Cc1oc2ccccc2c1C(=O)c1ccc(O)cc1
InChIKey: BCQDWIKXULTIHQ-UHFFFAOYSA-N
Target: Protein phosphatase EYA3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99504
Assay: Inhibition of human Eya3 isoform 2 (127 to 573 residues) incubated for 30 mins by p-nitrophenylphosphate assay
Measurement: IC50 = 81100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 252.27, ALogP 3.68, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: GJUARCGMMKNBAL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 359.69, ALogP 4.91, HBA 3, HBD 2, PSA 84.27, QED 0.6
Compound (SMILES): Nc1ccc(Cl)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: CFQUOVAZWRNRSC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.71, ALogP 4.59, HBA 2, HBD 3, PSA 67.15, QED 0.71
Compound (SMILES): O=C(O)c1ccc(Cl)cc1NC(=S)Nc1cccc(Br)c1
InChIKey: AUNPDAIGQUTEOI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 385.67, ALogP 4.61, HBA 2, HBD 3, PSA 61.36, QED 0.67
Compound (SMILES): c1ccc(C2(n3cncn3)c3ccccc3-c3ccccc32)cc1
InChIKey: KVOFEYRUEAXEJQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 4.1, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): COc1ccc2cc(Cn3ccnc3)c(=O)oc2c1
InChIKey: WCARVFSVMARCII-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.26, ALogP 2.05, HBA 5, HBD 0, PSA 57.26, QED 0.67
Compound (SMILES): Cc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: ASTHITQJQQXIDF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 461.51, ALogP 5.84, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: CVKVCJXTRKKPRQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 475.53, ALogP 6.09, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1ccc(N(C)C)cc1
InChIKey: IYNHKLPROIXZDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 293.37, ALogP 4.29, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): Cc1oc2ccccc2c1C(=O)c1cccc(O)c1
InChIKey: ZLFHFSFUVQFMLE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 252.27, ALogP 3.68, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1ccc(C(=O)c2c(C)oc3ccccc23)cc1
InChIKey: YHTKTSKKNRXRKB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.3, ALogP 3.98, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1cccc(Br)c1
InChIKey: NKUSVNRZDILGSG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 354.59, ALogP 4.05, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): O=C(Nc1cccc(Br)c1)Oc1cc(Cl)ccc1C(=O)O
InChIKey: AQVHUBROHKHLRM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.59, ALogP 4.41, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): O=C(O)c1ccc(Cl)cc1Nc1c(Nc2cccc(Br)c2)c(=O)c1=O
InChIKey: QYFRNJPTCNVDDB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.63, ALogP 3.88, HBA 5, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCCCCCC(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)CO)cc21
InChIKey: YAXCIEXLBXUFMH-KYJUHHDHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig brain POP
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 728.82, ALogP 4.06, HBA 10, HBD 5, PSA 177.97, QED 0.12
Compound (SMILES): CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2O
InChIKey: QKKRBNPMUBNTPA-ZZEFGTIFSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Binding affinity to STAT1 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 602.81, ALogP 9.06, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccccc2o1
InChIKey: SOWQJCOJWDYZNR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 226.24, ALogP 2.04, HBA 4, HBD 0, PSA 48.03, QED 0.63
Compound (SMILES): COc1ccc2c(Cn3ccnc3)cc(=O)oc2c1
InChIKey: RXGZIFUPFPVCQO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 256.26, ALogP 2.05, HBA 5, HBD 0, PSA 57.26, QED 0.67
Compound (SMILES): COc1ccc2c(Cn3cncn3)cc(=O)oc2c1
InChIKey: LWFOLZPZYGVKAO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 257.25, ALogP 1.44, HBA 6, HBD 0, PSA 70.15, QED 0.66
Compound (SMILES): COc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: CRSDAUWBRRWRFZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 477.5, ALogP 5.54, HBA 5, HBD 1, PSA 59, QED 0.46
Compound (SMILES): Cc1cc(CN2CC(C(=O)O)C2)cc(C)c1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: WGFVGWMDSCSXKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.53, ALogP 6.15, HBA 4, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): Cc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: QLUUKNMPBTWGBB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 504.06, ALogP 4.89, HBA 3, HBD 1, PSA 50.44, QED 0.4
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(Cl)nc(Cl)c1
InChIKey: ZCILOHLPICXOCO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 320.17, ALogP 4.93, HBA 3, HBD 0, PSA 43.1, QED 0.51
Compound (SMILES): Cc1oc2ccccc2c1C(=O)C1CCCCC1
InChIKey: YYCGWGOHBVCWRJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 242.32, ALogP 4.5, HBA 2, HBD 0, PSA 30.21, QED 0.73
Compound (SMILES): O=c1cc(OCCn2ccnc2)c2ccccc2o1
InChIKey: MXJNKMWQNZHBOE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 256.26, ALogP 2.07, HBA 5, HBD 0, PSA 57.26, QED 0.67
Compound (SMILES): COc1ccc2c(OCCn3ccnc3)cc(=O)oc2c1
InChIKey: ZEMZVLLWFHEIAM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 286.29, ALogP 2.08, HBA 6, HBD 0, PSA 66.49, QED 0.67
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(Oc3ccccc3)cc2o1
InChIKey: FUYHNARLSZKQAR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 318.33, ALogP 3.83, HBA 5, HBD 0, PSA 57.26, QED 0.54
Compound (SMILES): O=C(O)C1CN(Cc2cc(Cl)c(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1
InChIKey: ZEWHUZLAFGAHQV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 516.37, ALogP 6.84, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cnc[nH]1)=C2C
InChIKey: GEXYIIUWEYUZRJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human microsome CYP17
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 254.33, ALogP 3.38, HBA 2, HBD 1, PSA 37.91, QED 0.91
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)N(C(=O)c1ccccc1)C1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: XSJWOMAHMIQEAO-YTTGMZPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 561.69, ALogP 4.69, HBA 7, HBD 0, PSA 91.46, QED 0.26
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: WHQCHUCQKNIQEC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR incubated for 24 hrs by cell-based luciferase transactivation assay
Measurement: EC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 424.09, ALogP 5.46, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): c1ccc(-c2cc3nnc(-c4ccccc4)n3nc2OCc2ccccn2)cc1
InChIKey: OIVNHVRINWMDTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 379.42, ALogP 4.43, HBA 6, HBD 0, PSA 65.2, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1-c1ccccc1
InChIKey: LHMYCKKRCBXCBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 383.42, ALogP 3.17, HBA 8, HBD 0, PSA 83.02, QED 0.46
Compound (SMILES): COc1cc(Cn2ccnc2)c2ccc(=O)oc2c1
InChIKey: RTEPOVPUOGMDPA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 256.26, ALogP 2.05, HBA 5, HBD 0, PSA 57.26, QED 0.67
Compound (SMILES): O=c1ccc2cc(Cn3ccnc3)ccc2o1
InChIKey: IYELJSUQTAUCCY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 226.24, ALogP 2.04, HBA 4, HBD 0, PSA 48.03, QED 0.63
Compound (SMILES): O=c1ccc2ccc(Cn3ccnc3)cc2o1
InChIKey: HXFIMHPPOABVMO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 226.24, ALogP 2.04, HBA 4, HBD 0, PSA 48.03, QED 0.63
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCCC1
InChIKey: YLPHFEFMBAMSKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 389.46, ALogP 3.55, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCC1
InChIKey: CMSKDYKEKYIJSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 375.44, ALogP 3.16, HBA 8, HBD 0, PSA 83.02, QED 0.53
Compound (SMILES): O=c1ccc2ccc(Cn3cncn3)cc2o1
InChIKey: JILSJHKXBDECKK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 227.22, ALogP 1.43, HBA 5, HBD 0, PSA 60.92, QED 0.62
Compound (SMILES): O=c1ccc2ccc(OCCn3ccnc3)cc2o1
InChIKey: JUOCDQIZOPYANC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 256.26, ALogP 2.07, HBA 5, HBD 0, PSA 57.26, QED 0.67
Compound (SMILES): COc1ccc2ccc(=O)oc2c1Cn1ccnc1
InChIKey: NNYYJNBQFWQBPK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 256.26, ALogP 2.05, HBA 5, HBD 0, PSA 57.26, QED 0.67
Compound (SMILES): CC(O)c1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: ZYHWDBVIUWBPCO-UHFFFAOYSA-N
Target: Protein phosphatase EYA3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99504
Assay: Inhibition of human Eya3 isoform 2 (127 to 573 residues) incubated for 30 mins by p-nitrophenylphosphate assay
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 440.09, ALogP 4.95, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: GJPMHQYGBHVAIX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 329.86, ALogP 4.04, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc(C)cc3)C2)cc1
InChIKey: IXWUIEQWLIZCLY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 309.44, ALogP 3.7, HBA 2, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCC1
InChIKey: VACJUKKURQMWHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 361.41, ALogP 2.77, HBA 8, HBD 0, PSA 83.02, QED 0.54
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C(C)(C)C
InChIKey: CUCYVGNNTAIIAN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 363.43, ALogP 2.8, HBA 8, HBD 0, PSA 83.02, QED 0.55
Compound (SMILES): O=c1oc2ccccc2c(Cn2ccnc2)c1-c1ccccc1
InChIKey: LEYZDEAPEBHISK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 302.33, ALogP 3.7, HBA 4, HBD 0, PSA 48.03, QED 0.54
Compound (SMILES): COc1ccc2c(-c3ccccc3)c(Cn3ccnc3)c(=O)oc2c1
InChIKey: KNUCUIJPALCQFL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 332.36, ALogP 3.71, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccco3)C2)cc1
InChIKey: NNSLQCQCMFBQHJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 285.37, ALogP 2.98, HBA 3, HBD 1, PSA 54.76, QED 0.86
Compound (SMILES): NC(=S)N1N=C(c2ccc(F)cc2)CC1c1ccc(Cl)cc1
InChIKey: MRHSLKWFXGABPK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 333.82, ALogP 3.87, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): Cc1ccc(C2CC(c3ccc(F)cc3)=NN2C(N)=S)cc1
InChIKey: OAFOIZLJFMIKPR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 313.4, ALogP 3.53, HBA 2, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): O=C(Nc1cccc(Br)c1)n1[nH]c(=O)c2ccc(Cl)cc21
InChIKey: NJZNUFXNUQGGMP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human homomeric GluR5 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.6, ALogP 3.83, HBA 3, HBD 2, PSA 66.89, QED 0.69
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
InChIKey: DUYSYHSSBDVJSM-KRWOKUGFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 379.48, ALogP 4.04, HBA 4, HBD 4, PSA 113.01, QED 0.17
Compound (SMILES): NC(=S)N1N=C(c2ccc(F)cc2)CC1c1ccco1
InChIKey: MAMDYOIVAVDENG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 289.34, ALogP 2.81, HBA 3, HBD 1, PSA 54.76, QED 0.86
Compound (SMILES): NC(=S)N1N=C(c2cccs2)CC1c1ccc(Cl)cc1
InChIKey: JVXISXSBTWERJA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 321.86, ALogP 3.8, HBA 3, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(N)=S)cc1
InChIKey: OVCCLBDMXPMYHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.44, ALogP 3.45, HBA 3, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccccc3)cc2o1
InChIKey: IWVOYZQRBNJWPZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 332.36, ALogP 3.62, HBA 5, HBD 0, PSA 57.26, QED 0.52
Compound (SMILES): S=c1ccc2cc(Cn3ccnc3)ccc2o1
InChIKey: DUPWCRFJOVHQKN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 242.3, ALogP 3.41, HBA 4, HBD 0, PSA 30.96, QED 0.65
Compound (SMILES): NC(=S)N1N=C(c2cccs2)CC1c1ccco1
InChIKey: OLPYJOUDPZALJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 277.37, ALogP 2.74, HBA 4, HBD 1, PSA 54.76, QED 0.86
Compound (SMILES): NC(=S)N1N=C(c2cccs2)CC1c1cccs1
InChIKey: XWHXWVILQHORFC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 293.44, ALogP 3.2, HBA 4, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): CCCCCCCCCc1ccc(CN2CCC(C(=O)O)C2)cc1
InChIKey: JXGNTXCFTVWCAS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 331.5, ALogP 4.89, HBA 2, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): CCCCCCCCCc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: OVHZTRSKNATTNM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 317.47, ALogP 4.5, HBA 2, HBD 1, PSA 40.54, QED 0.61
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIKey: GJPMHQYGBHVAIX-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.86, ALogP 4.04, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCC(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)CO)cc21
InChIKey: HSFYAKMBYIQVRT-UIOOFZCWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig brain POP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 672.72, ALogP 2.5, HBA 10, HBD 5, PSA 177.97, QED 0.19
Compound (SMILES): Cc1ccc([C@@H]2CC3CCC([C@@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: DTGXSBMWMFLEGI-OEXSPLCWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 305.47, ALogP 5.04, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc([C@@H]2C3CCC(C[C@@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: ZCJYSKHDYKCJTO-MOUZIVPDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 321.46, ALogP 4.74, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCOC(=O)C1=CCCC1S(=O)(=O)Nc1ccc(F)cc1Cl
InChIKey: VJKDBRHDGCPRBZ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4-mediated cytokine production in mouse macrophages
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.8, ALogP 2.87, HBA 4, HBD 1, PSA 72.47, QED 0.83
Compound (SMILES): CCOC(=O)C1=CCCCCC1S(=O)(=O)Nc1ccc(F)cc1Cl
InChIKey: JCDZPRLIAKNTCX-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4-mediated cytokine production in mouse macrophages
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 375.85, ALogP 3.65, HBA 4, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): COc1ccc([C@@H]2C3CCC(C[C@@H]2c2ccc(C)cc2)N3C)cc1OC
InChIKey: UBUINJQFQXKDNL-JHDZUBBNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 351.49, ALogP 4.75, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1ccc([C@@H]2C3CCC(C[C@H]2c2ccc(C)cc2)N3C)cc1OC
InChIKey: UBUINJQFQXKDNL-XKXWHVAQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 351.49, ALogP 4.75, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CCOC(=O)c1ccccc1S(=O)(=O)Nc1ccc(F)cc1Cl
InChIKey: DASCCJSOERPYJV-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4-mediated cytokine production in mouse macrophages
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.79, ALogP 3.46, HBA 4, HBD 1, PSA 72.47, QED 0.83
Compound (SMILES): CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl
InChIKey: LEEIJTHMHDMWLJ-CQSZACIVSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of TLR4 in LPS/INFgamma stimulated mouse peritoneal macrophages assessed as inhibition of IL1-beta after 20 hrs by ELISA analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 361.82, ALogP 3.26, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2ccc(F)cc2)N3C)cc1
InChIKey: RYRHNOGQFYLMHQ-KOQKOIQBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 309.43, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1ccccc1Cl
InChIKey: KCJCQVZULLHZIU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 298.75, ALogP 2.9, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: UPGUSBGFHRVNMC-DOYJQPJHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 580.69, ALogP 1.5, HBA 5, HBD 6, PSA 158.21, QED 0.2
Compound (SMILES): N[C@@H]1CC(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZHWCPOLTRZEWQE-DOYJQPJHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 580.69, ALogP 1.5, HBA 5, HBD 6, PSA 158.21, QED 0.2
Compound (SMILES): N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(Cl)c(Cl)c2)CNC1=O
InChIKey: PMVVNMAFMROGBJ-FXWWNYPBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 649.58, ALogP 2.8, HBA 5, HBD 6, PSA 158.21, QED 0.19
Compound (SMILES): N[C@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(Cl)c(Cl)c2)CNC1=O
InChIKey: PMVVNMAFMROGBJ-ACVDBWASSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 649.58, ALogP 2.8, HBA 5, HBD 6, PSA 158.21, QED 0.19
Compound (SMILES): O=C1C[C@@H](NC2CCOCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: PSMURYWPGARIKS-ODRDEDCPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 664.81, ALogP 2.31, HBA 6, HBD 6, PSA 153.45, QED 0.17
Compound (SMILES): O=C1C[C@H](NC2CCOCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: PSMURYWPGARIKS-HOWKLTHKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 664.81, ALogP 2.31, HBA 6, HBD 6, PSA 153.45, QED 0.17
Compound (SMILES): O=C1C[C@@H](NC2CCOCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1
InChIKey: VOQTXNSVZQBLKS-ODRDEDCPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 664.81, ALogP 2.31, HBA 6, HBD 6, PSA 153.45, QED 0.17
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1cccc(Cl)c1
InChIKey: MSJCRERFWLBIPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 298.75, ALogP 2.9, HBA 4, HBD 1, PSA 68.29, QED 0.94