lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C(=N/c2ccc(C)cc2)c2ccccc2)cc1
InChIKey: VOSYLUIXUDUEOF-QURGRASLSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 1 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 301.39, ALogP 5.17, HBA 2, HBD 0, PSA 21.59, QED 0.61
Compound (SMILES): COc1cc(-c2ccc3cc(OC)c(OC)c(OC)c3c2)cc(OC)c1OC
InChIKey: HGKHSTXOENHPFT-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 1 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.43, ALogP 4.56, HBA 6, HBD 0, PSA 55.38, QED 0.6
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: GDSQHSWSFDEWPD-WQZDFCHPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 372.88, ALogP 4.93, HBA 4, HBD 1, PSA 52.9, QED 0.78
Compound (SMILES): CCC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: DHIXAPAZBXPJAW-JLZFKDTQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 386.9, ALogP 5.32, HBA 4, HBD 1, PSA 52.9, QED 0.72
Compound (SMILES): CC(C)(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: TYTNOMKHZWSCJE-WOQKIPMBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 386.9, ALogP 5.32, HBA 4, HBD 1, PSA 52.9, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CC2)N1c1ccccc1
InChIKey: XEUNHCXIWCSNRI-WQZDFCHPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 370.86, ALogP 4.68, HBA 4, HBD 1, PSA 52.9, QED 0.8
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCC2)N1c1ccccc1
InChIKey: XKWZMCIVMJIINF-JLZFKDTQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.89, ALogP 5.08, HBA 4, HBD 1, PSA 52.9, QED 0.75
Compound (SMILES): Cl.NCCc1cn(CCCCCc2ccccc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: FQQWZMWEKUBAGE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 442.6, ALogP 5.88, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): COc1ccc(CCCCCn2cc(CCN)c3cc(OCCc4ccc(O)cc4)ccc32)cc1.Cl
InChIKey: JDVIQOTUUPFXCG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 472.63, ALogP 5.89, HBA 5, HBD 2, PSA 69.64, QED 0.24
Compound (SMILES): CC(C)(C)n1ncc(-c2ccnc3[nH]ccc23)c1-c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: HWXNNRXRMBATRT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 450.55, ALogP 6.49, HBA 4, HBD 3, PSA 87.63, QED 0.29
Compound (SMILES): CC(C)(C)n1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: WHYSRBRRFPMZRT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 8156 nM (pChEMBL 5.090000152587891)
Descriptors: MW 450.55, ALogP 6.49, HBA 4, HBD 3, PSA 87.63, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(F)(F)F)cc2-c2ccnc3[nH]ccc23)cc1
InChIKey: MWENAPMGLKQUOH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 476.46, ALogP 6.3, HBA 4, HBD 3, PSA 87.63, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCl)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: AWQGEUFVOMSATO-CPHHOOCTSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) after 40 min by Kitz-Wilson plot analysis
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 631.17, ALogP 1.05, HBA 7, HBD 6, PSA 192.61, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC#N)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: RKIWTLDZOIUSCX-MGAMHGSISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D after 30 mins by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 621.74, ALogP 0.73, HBA 8, HBD 6, PSA 216.4, QED 0.15
Compound (SMILES): C#CC[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: QMSGGPOVFCQUPJ-RRUDZPKISA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) after 40 min by Kitz-Wilson plot analysis
Measurement: Ki = 333.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 620.75, ALogP 0.84, HBA 7, HBD 6, PSA 192.61, QED 0.14
Compound (SMILES): C#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: RAZZBARIWRCYLK-KECWCRPSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D after 30 mins by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 597.72, ALogP 1.79, HBA 6, HBD 5, PSA 149.52, QED 0.17
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCCC2)N1c1ccccc1
InChIKey: DGEVWFHFQKJUAY-QFGKFHJGSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 398.92, ALogP 5.47, HBA 4, HBD 1, PSA 52.9, QED 0.7
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCCCC2)N1c1ccccc1
InChIKey: IRTZZRFAZYXNLS-NJMAKWBESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 412.94, ALogP 5.86, HBA 4, HBD 1, PSA 52.9, QED 0.64
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1C(C)C
InChIKey: BRYXIXRNTQPSOM-ABTZFFQLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.86, ALogP 4.13, HBA 4, HBD 1, PSA 52.9, QED 0.84
Compound (SMILES): CCCCCCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: QFUITPJYVZBFAX-WJCPARMISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.94, ALogP 5.31, HBA 4, HBD 1, PSA 52.9, QED 0.51
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1C1CCCCC1
InChIKey: YVZLIPMNGFWMHC-WQZDFCHPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.93, ALogP 5.06, HBA 4, HBD 1, PSA 52.9, QED 0.75
Compound (SMILES): CSc1ccc(CCCCCn2cc(CCN)c3cc(OCCc4ccc(O)cc4)ccc32)cc1.Cl
InChIKey: VORPZEJNKVJELB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 488.7, ALogP 6.6, HBA 5, HBD 2, PSA 60.41, QED 0.16
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(CCN)c4cc(OCCc5ccc(O)cc5)ccc43)cc2)cc1.Cl
InChIKey: OPUHSOHNGFOVMG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 492.62, ALogP 6.19, HBA 5, HBD 2, PSA 69.64, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: VWLXHQYJUWRPML-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 554.78, ALogP 6.5, HBA 5, HBD 1, PSA 99.51, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCC(=O)N1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: MWPOTSXQEPLBBW-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 498.67, ALogP 4.94, HBA 5, HBD 1, PSA 99.51, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(=O)N1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: LQBVPKHJBOBSLQ-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 = 59770 nM (pChEMBL 4.21999979019165)
Descriptors: MW 584.8, ALogP 7.11, HBA 6, HBD 1, PSA 108.74, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)N1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: AUTFLSDMNDDUQE-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 528.69, ALogP 5.55, HBA 6, HBD 1, PSA 108.74, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)N1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: YSKCQDPMDDJBEB-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 = 24540 nM (pChEMBL 4.610000133514404)
Descriptors: MW 583.82, ALogP 6.68, HBA 5, HBD 2, PSA 111.54, QED 0.17
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nn(CCO)cc2-c2ccnc3[nH]ccc23)cc1
InChIKey: SJHYJOUKZAHFOM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.49, ALogP 4.73, HBA 5, HBD 4, PSA 107.86, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(O)CO)cc2-c2ccnc3[nH]ccc23)cc1
InChIKey: MRVCHPICZWIIEF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 468.52, ALogP 4.09, HBA 6, HBD 5, PSA 128.09, QED 0.25
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nn(CCCO)cc2-c2ccnc3[nH]ccc23)cc1
InChIKey: GEUNWTZTVWNSTN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 452.52, ALogP 5.12, HBA 5, HBD 4, PSA 107.86, QED 0.27
Compound (SMILES): C[C@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: XCFWDLWOCXSJOK-JRTLGTJJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.43
Compound (SMILES): CC1(C)CC(NC(=O)C(C)(C)O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: WLWQLJYOYMGFPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.86, ALogP 6.87, HBA 4, HBD 2, PSA 71.45, QED 0.39
Compound (SMILES): CC1(C)CC(NC(=O)C2(O)CC2)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: HGBUYZBCPZIMRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 517.84, ALogP 6.62, HBA 4, HBD 2, PSA 71.45, QED 0.41
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(N=C=S)cc12
InChIKey: KVVHMNWUPDMNJO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro5-4864 from TSPO in rat kidney mitochondrial membrane
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 405.52, ALogP 5.4, HBA 4, HBD 1, PSA 65.53, QED 0.24
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(N=C=S)cc12
InChIKey: BBUOTHLKDVWRRT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro5-4864 from TSPO in rat kidney mitochondrial membrane
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.69, ALogP 7.74, HBA 4, HBD 1, PSA 65.53, QED 0.08
Compound (SMILES): O=C(NCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)c1c(-c2ccccc2)[nH]c2ccc(N=C=S)cc12
InChIKey: RVVMGORJIPPDBD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro5-4864 from TSPO in rat kidney mitochondrial membrane
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 583.63, ALogP 5.99, HBA 10, HBD 3, PSA 168.41, QED 0.03
Compound (SMILES): CCOC(=O)CCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: XHEVEBXHVNJAJJ-IRPUWQMBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 396.9, ALogP 3.68, HBA 6, HBD 1, PSA 79.2, QED 0.59
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1CCC(=O)O
InChIKey: CZEKQLHBGFIOKS-XBLVXMFCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.84, ALogP 3.2, HBA 5, HBD 2, PSA 90.2, QED 0.78
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: FXXMIRTUIIEVPV-BSYVZCAJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 336.84, ALogP 3.91, HBA 4, HBD 1, PSA 52.9, QED 0.67
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: DMBOELRRPURFGT-CXDOZEDNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 386.9, ALogP 5.24, HBA 4, HBD 1, PSA 52.9, QED 0.73
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c1
InChIKey: XGVCPWIUHSSIAV-CXDOZEDNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.9, ALogP 5.24, HBA 4, HBD 1, PSA 52.9, QED 0.73
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: GUPPMXHUUCGMCH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 462.59, ALogP 6.18, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: XTGATASWFGEEHE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 296.37, ALogP 3, HBA 3, HBD 3, PSA 71.27, QED 0.65
Compound (SMILES): CSc1ccc(CCCCCn2cc(CCNC(=O)OC(C)(C)C)c3cc(OCCc4ccc(O)cc4)ccc32)cc1
InChIKey: YUDFSLOBZJIACN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.81, ALogP 8.17, HBA 6, HBD 2, PSA 72.72, QED 0.11
Compound (SMILES): COc1ccc(CCOc2ccc3c(c2)c(CCN)cn3CCCCCc2ccc(SC)cc2)cc1.Cl
InChIKey: FWTCCHHGCSCLLE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 502.72, ALogP 6.91, HBA 5, HBD 1, PSA 49.41, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)N1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: MILYGLPPFZFDKS-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 = 42230 nM (pChEMBL 4.369999885559082)
Descriptors: MW 527.71, ALogP 5.12, HBA 5, HBD 2, PSA 111.54, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCCCOc1ccc(N2CCN(Cc3ccc(Cc4noc(=O)[nH]4)cc3)CC2)cc1
InChIKey: MNTJYDDCSYGSSY-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 618.91, ALogP 8.92, HBA 6, HBD 1, PSA 74.6, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(N2CCN(Cc3ccc(Cc4noc(=O)[nH]4)cc3)CC2)cc1
InChIKey: QIANMNQWQRDEJX-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.8, ALogP 7.36, HBA 6, HBD 1, PSA 74.6, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCCCOc1ccc(N2CCN(C(=O)c3ccc(Cc4noc(=O)[nH]4)cc3)CC2)cc1
InChIKey: ZUSRWAOSQAIHPC-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 632.89, ALogP 8.56, HBA 6, HBD 1, PSA 91.67, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(N2CCN(C(=O)c3ccc(Cc4noc(=O)[nH]4)cc3)CC2)cc1
InChIKey: IGUGSDOGBRJVNH-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 576.78, ALogP 7, HBA 6, HBD 1, PSA 91.67, QED 0.16
Compound (SMILES): CCCCCCCCCCOc1ccc(N2CCN(C(=O)c3ccc(Cc4noc(=O)[nH]4)cc3)CC2)cc1
InChIKey: AIDBAKYBXFGRNB-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 = 21570 nM (pChEMBL 4.670000076293945)
Descriptors: MW 520.67, ALogP 5.44, HBA 6, HBD 1, PSA 91.67, QED 0.28
Compound (SMILES): NC(=O)Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: UNYZXVQYBXGDJS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 5676 nM (pChEMBL 5.25)
Descriptors: MW 451.49, ALogP 4.22, HBA 5, HBD 4, PSA 130.72, QED 0.31
Compound (SMILES): CCNC(=O)Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: HEUIHAJXEGXNNB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 3392 nM (pChEMBL 5.46999979019165)
Descriptors: MW 479.54, ALogP 4.87, HBA 5, HBD 4, PSA 116.73, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(=O)N3CCOCC3)cc2-c2ccnc3[nH]ccc23)cc1
InChIKey: RHDBNLYQAOUIAE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 521.58, ALogP 4.6, HBA 6, HBD 3, PSA 117.17, QED 0.3
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(NC(C)=O)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: CSFNNUIZTRGKSQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 555.64, ALogP 7.38, HBA 5, HBD 4, PSA 116.73, QED 0.16
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4ccc(NC(C)=O)cc4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: NYHVIVWBHLTODF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 555.64, ALogP 7.38, HBA 5, HBD 4, PSA 116.73, QED 0.16
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: CRVFIGQYZIENPM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 555.69, ALogP 7.49, HBA 5, HBD 3, PSA 90.87, QED 0.18
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cc(CN(C)C)ccc4C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: KJAGZTFLBMDQQT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 569.71, ALogP 7.79, HBA 5, HBD 3, PSA 90.87, QED 0.17
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: BQYUDMQJOHMTEM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 555.69, ALogP 7.49, HBA 5, HBD 3, PSA 90.87, QED 0.18
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: LLGYBOCRDSLEKE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 569.71, ALogP 7.79, HBA 5, HBD 3, PSA 90.87, QED 0.17
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCCC5)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: LHPRXXKFQZEGMG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 581.72, ALogP 8.02, HBA 5, HBD 3, PSA 90.87, QED 0.17
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: HFSFBCFFSSYGFK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 597.72, ALogP 7.26, HBA 6, HBD 3, PSA 100.1, QED 0.17
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: CBLIPXTZSVBWET-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 597.72, ALogP 7.26, HBA 6, HBD 3, PSA 100.1, QED 0.17
Compound (SMILES): CC1(C)CC(NC(=O)C(C)(O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: WYLPBGSDNSBKPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 573.83, ALogP 7.41, HBA 4, HBD 2, PSA 71.45, QED 0.34
Compound (SMILES): CC1(C)CC(NC(=O)CC(O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: ONIULYGRFWGEHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 573.83, ALogP 7.41, HBA 4, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIKey: RUVPNJSJTWTANE-LFCBYZEKSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2949 nM (pChEMBL 5.53000020980835)
Descriptors: MW 486.61, ALogP 2.75, HBA 7, HBD 3, PSA 116.59, QED 0.41
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)cc1
InChIKey: FIJJKYHWQONMJF-CXDOZEDNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 386.9, ALogP 5.24, HBA 4, HBD 1, PSA 52.9, QED 0.73
Compound (SMILES): Cc1cccc(C)c1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: IVHBUIFRGPJMGU-MMMRZKAQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 400.93, ALogP 5.55, HBA 4, HBD 1, PSA 52.9, QED 0.69
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c1C
InChIKey: CTEBSCCOFDJUSN-YXKLRJOASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 400.93, ALogP 5.55, HBA 4, HBD 1, PSA 52.9, QED 0.69
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c(C)c1
InChIKey: CRTPVZQHPVGBKG-YXKLRJOASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 400.93, ALogP 5.55, HBA 4, HBD 1, PSA 52.9, QED 0.69
Compound (SMILES): CCc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: YULNUQCLHVBLCS-RINAVELBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 400.93, ALogP 5.49, HBA 4, HBD 1, PSA 52.9, QED 0.69
Compound (SMILES): COc1ccc(CCCCCn2c3c(c4cc(OCCc5ccc(O)cc5)ccc42)CC(N)CC3)cc1.Cl
InChIKey: BDAWFLTVSMERKP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 498.67, ALogP 6.21, HBA 5, HBD 2, PSA 69.64, QED 0.24
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccc(C(F)(F)F)cc2)C1
InChIKey: KERRRBYBMZBSQS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 536.64, ALogP 7.22, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(C(=O)Nc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: OJYCCVFBPRISCN-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.81, ALogP 7.36, HBA 5, HBD 2, PSA 94.47, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(C(=O)Nc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: QMWQLTBGRKPWOF-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 499.7, ALogP 5.8, HBA 5, HBD 2, PSA 94.47, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)N1CCN(C(=O)Nc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: JXOILFSKJUQXRP-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 598.83, ALogP 7.07, HBA 5, HBD 3, PSA 123.57, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)N1CCN(C(=O)Nc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: CWGWNKDVOQFQEZ-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 542.73, ALogP 5.51, HBA 5, HBD 3, PSA 123.57, QED 0.24
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)cc1
InChIKey: NSQXHPWPAPWSLN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 507.64, ALogP 5.98, HBA 5, HBD 3, PSA 90.87, QED 0.24
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)cc1
InChIKey: DODANUINFWAAIF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 507.64, ALogP 5.98, HBA 5, HBD 3, PSA 90.87, QED 0.24
Compound (SMILES): CC1(C)CC(NC(=O)C(F)(F)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: MCGIWMYXNXWIGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 541.81, ALogP 6.72, HBA 4, HBD 2, PSA 71.45, QED 0.38
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2ccccc2O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: SWTYJFXTOTYOGR-XMMPIXPASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 553.87, ALogP 8.11, HBA 4, HBD 2, PSA 71.45, QED 0.27
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2ccccc2N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: VYDCJJLOXCGZJB-RUZDIDTESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 552.89, ALogP 7.99, HBA 4, HBD 2, PSA 77.24, QED 0.25
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)NCCCNC(=O)c1cc2cccc(O)c2oc1=N
InChIKey: NKEWQXUSKCGFTE-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dynamin 2-mediated receptor-induced endocytosis in human U2OS cells assessed as uptake of Tf-TxR dye after 30 mins by automated acquisition and analysis system
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 448.44, ALogP 2.1, HBA 8, HBD 6, PSA 172.64, QED 0.25
Compound (SMILES): N=c1oc2c(O)c(O)ccc2cc1C(=O)NCCCNC(=O)c1cc2ccc(O)c(O)c2oc1=N
InChIKey: WOZKPVAKLXHYED-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dynamin 2-mediated receptor-induced endocytosis in human U2OS cells assessed as uptake of Tf-TxR dye after 30 mins by automated acquisition and analysis system
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 480.43, ALogP 1.51, HBA 10, HBD 8, PSA 213.1, QED 0.15
Compound (SMILES): N=c1oc2cc(O)c(O)cc2cc1C(=O)NCCCNC(=O)c1cc2cc(O)c(O)cc2oc1=N
InChIKey: FKOFIPBOYPUDNV-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dynamin 2-mediated receptor-induced endocytosis in human U2OS cells assessed as uptake of Tf-TxR dye after 30 mins by automated acquisition and analysis system
Measurement: IC50 = 74600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 480.43, ALogP 1.51, HBA 10, HBD 8, PSA 213.1, QED 0.15
Compound (SMILES): CCOCCn1nc(CC)c2nc(N3CCC(C(=O)O)CC3)nc(Nc3cc(C)ccn3)c21
InChIKey: IQZQWPRZFLHJFI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.55, ALogP 3.17, HBA 9, HBD 2, PSA 118.29, QED 0.47
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-DNQXCXABSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by isothermal titration calorimetric assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-ZEQRLZLVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by isothermal titration calorimetric assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1Cl
InChIKey: DODIJOZGHSOFSJ-HQYQRZIKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 407.32, ALogP 5.58, HBA 4, HBD 1, PSA 52.9, QED 0.68
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1cccc(Cl)c1
InChIKey: AADCSVDRPUOIIJ-UYMBLXCVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 407.32, ALogP 5.58, HBA 4, HBD 1, PSA 52.9, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: JQQNLOQLPWDNEQ-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.35, ALogP 5.89, HBA 4, HBD 1, PSA 52.9, QED 0.63
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)cc1Cl
InChIKey: FCBWTKPVETVEOT-DOBJMIJASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 421.35, ALogP 5.89, HBA 4, HBD 1, PSA 52.9, QED 0.63
Compound (SMILES): COc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: KBZJYFPHYVIWPF-CXDOZEDNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 402.9, ALogP 4.94, HBA 5, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCc2ccccc2)C1
InChIKey: BTEKXHXTQRFNMJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 440.59, ALogP 5.42, HBA 4, HBD 2, PSA 60.41, QED 0.38
Compound (SMILES): Cl.NC1CCc2[nH]c3ccc(OCCc4ccc(O)cc4)cc3c2C1
InChIKey: WMJSMAXEKISOHC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 10610 nM (pChEMBL 4.96999979019165)
Descriptors: MW 322.41, ALogP 3.31, HBA 3, HBD 3, PSA 71.27, QED 0.69
Compound (SMILES): COCCc1ccc(O)cc1
InChIKey: FAYGEALAEQKPDI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 152.19, ALogP 1.58, HBA 2, HBD 1, PSA 29.46, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)C(C)C1
InChIKey: WOFVAFZQSVMEAF-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.82, ALogP 7.36, HBA 5, HBD 1, PSA 82.44, QED 0.17
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: ONTKIUFMGHVNJP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4cccc(CN5CCCC5)c4)cc23)cc1
InChIKey: VTKXOUFYFLRSDX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 533.68, ALogP 6.52, HBA 5, HBD 3, PSA 90.87, QED 0.21
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCCC5)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: XBPYCPJZSVLGEO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 533.68, ALogP 6.47, HBA 5, HBD 2, PSA 82.08, QED 0.25
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: QRLAIUSGKUVHBM-XMMPIXPASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 555.89, ALogP 7.69, HBA 4, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): Cc1c[nH]nc1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: YNFKZGWEHWNWDI-JOCHJYFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): Cc1[nH]nc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)c1C
InChIKey: SXPIENJWEFLRFA-HSZRJFAPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 555.89, ALogP 7.75, HBA 4, HBD 2, PSA 79.9, QED 0.27
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5cccnc45)CC3)CC2)c2ncccc2c1
InChIKey: GORYJXZWFPJTLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 453.59, ALogP 4.58, HBA 6, HBD 0, PSA 44.73, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4ccc(F)c5cccnc45)CC3)CC2)c2ncccc2c1
InChIKey: XPHZCOLHJWNPNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 471.58, ALogP 4.72, HBA 6, HBD 0, PSA 44.73, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cc(F)cc5cccnc45)CC3)CC2)c2ncccc2c1
InChIKey: GYNZCUUXCASQNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated increase in cAMP level
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 471.58, ALogP 4.72, HBA 6, HBD 0, PSA 44.73, QED 0.43
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c1
InChIKey: MQFYCQGGTLNCQD-KQSCOELBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 402.9, ALogP 4.94, HBA 5, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)cc1
InChIKey: MPHWXIFBAYAUSK-CXDOZEDNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.9, ALogP 4.94, HBA 5, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c(OC)c1
InChIKey: XXYUPOPISQEQJN-RZLLDZTLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 432.93, ALogP 4.95, HBA 6, HBD 1, PSA 71.36, QED 0.68
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1cccnc1
InChIKey: PRWKRTJEKYXPIA-NSUZWAMQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 373.87, ALogP 4.33, HBA 5, HBD 1, PSA 65.79, QED 0.81
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1Cc1ccccc1
InChIKey: USKLIVUVJVJBHF-CXDOZEDNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.9, ALogP 4.93, HBA 4, HBD 1, PSA 52.9, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CC(C)N(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1C
InChIKey: FDEPNMFPCSRMRB-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.85, ALogP 7.75, HBA 5, HBD 1, PSA 82.44, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1=O
InChIKey: FMIXZMMKPCAFER-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 484.69, ALogP 5.3, HBA 5, HBD 1, PSA 82.44, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1=O
InChIKey: WCZOUCKQXRZLKI-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine group 1B phospholipase A2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.78, ALogP 6.5, HBA 5, HBD 1, PSA 99.51, QED 0.19
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN5CCCC5)cc4)cc23)cc1
InChIKey: DHBOCWJFJJEPCN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 533.68, ALogP 6.52, HBA 5, HBD 3, PSA 90.87, QED 0.21
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN5CCCC5)cc4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: YXVZSMQKDLURNT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 533.68, ALogP 6.47, HBA 5, HBD 2, PSA 82.08, QED 0.25