lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Binding affinity to recombinant human GST tagged Ckh1 phosphorylation expressed in baculovirus Insect cell assessed as inhibition constant incubated for 20 mins in presence of ATP by topcount reader based analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin induced check point
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c3c(c4c(n5cccc35)C(=O)NC4=O)c2c1
InChIKey: CGCQYSKWKUAJTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 289.29, ALogP 2.77, HBA 3, HBD 2, PSA 66.37, QED 0.49
Compound (SMILES): COc1ccc2[nH]c3c(c4c(n5cccc35)C(=O)NC4=O)c2c1
InChIKey: KYSZMTKRAGNSIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.29, ALogP 2.47, HBA 4, HBD 2, PSA 75.6, QED 0.53
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1nccc21
InChIKey: BKCIYHURJAYXPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.26, ALogP 1.85, HBA 4, HBD 2, PSA 79.26, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c3c(c4c(c5ccnn53)C(=O)NC4=O)c2c1
InChIKey: YIASLOJXQZWFKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.28, ALogP 2.16, HBA 4, HBD 2, PSA 79.26, QED 0.49
Compound (SMILES): COc1ccc2[nH]c3c(c4c(c5ccnn53)C(=O)NC4=O)c2c1
InChIKey: WHXDMJZCMZLHDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 1.86, HBA 5, HBD 2, PSA 88.49, QED 0.53
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(O)ccc3[nH]c1n1nccc21
InChIKey: PMXIKEQFDKDKSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 292.25, ALogP 1.56, HBA 5, HBD 3, PSA 99.49, QED 0.43
Compound (SMILES): O=C1NC(=O)c2c1c1[nH]ncc1c1[nH]c3ccccc3c21
InChIKey: XBPSBLTUCDXDKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 276.26, ALogP 2.08, HBA 3, HBD 3, PSA 90.64, QED 0.43
Compound (SMILES): Cc1ccc2[nH]c3c4cn[nH]c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: QXOHCEQDELXFKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 290.28, ALogP 2.39, HBA 3, HBD 3, PSA 90.64, QED 0.43
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)C(F)C2)CC1
InChIKey: UVNVDXZOLDWJKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]NMS from rat muscarinic M1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 422.55, ALogP 3.89, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(N2CC3CC(n4c(=O)[nH]c5ccccc54)CC3C2)CC1
InChIKey: QRRQQYRPTIHQKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.6, ALogP 4.19, HBA 4, HBD 1, PSA 44.27, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(N[C@H]2CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: LQXMJDWMYSYTFP-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 359.47, ALogP 2.5, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(Br)c3)C2)CC1
InChIKey: LFOSDUPHWNUUKJ-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Partial agonist activity at rat muscarinic M1 receptor expressed in CHO cells calcium response
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 438.37, ALogP 3.26, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cc(Br)cc(Br)c3)C2)CC1
InChIKey: KTCRERUXCWRGKR-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 517.26, ALogP 4.03, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(C(F)(F)F)nc3)C2)CC1
InChIKey: GRLHAVISXZHNTO-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 428.46, ALogP 2.92, HBA 5, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CC3CCC(C2)N3Cc2ccccc2Cl)CC1
InChIKey: ZYBNHROMRPCBTA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 451.01, ALogP 4.82, HBA 4, HBD 1, PSA 44.27, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CC3CCC(C2)N3Cc2ccccc2)CC1
InChIKey: OTRVJNOKJPZDCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 416.57, ALogP 4.16, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): O=C1N/C(=N\c2nc(-c3ccccc3)cs2)S/C1=C\c1ccc(Cl)cc1
InChIKey: XZQIYUQUEBWNTO-YBEGLDIGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 397.91, ALogP 5.36, HBA 5, HBD 1, PSA 54.35, QED 0.61
Compound (SMILES): O=C1N/C(=N\c2nccs2)S/C1=C\c1cc(Br)ccc1O
InChIKey: SZIOTQGGYWGDLK-POHAHGRESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a production by enzyme immunoassay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 382.26, ALogP 3.5, HBA 6, HBD 2, PSA 74.58, QED 0.78
Compound (SMILES): Cc1ccc(/C=C2\S/C(=N/c3nccs3)NC2=O)cc1
InChIKey: NAMIKYZXVYUJGC-FLIBITNWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a production by enzyme immunoassay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 301.4, ALogP 3.34, HBA 5, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): O=C1N/C(=N\c2nccs2)S/C1=C\c1ccc(F)cc1
InChIKey: GYNCHTCEHSEIOR-YFHOEESVSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 305.36, ALogP 3.17, HBA 5, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): O=C1N/C(=N\c2nccs2)S/C1=C\c1c(Cl)cccc1Cl
InChIKey: VYQUIOSPDRPTFU-POHAHGRESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a production by enzyme immunoassay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 356.26, ALogP 4.34, HBA 5, HBD 1, PSA 54.35, QED 0.81
Compound (SMILES): O=C1N/C(=N\c2nccs2)S/C1=C\c1ccc(Cl)cc1Cl
InChIKey: AFRRMWDAFFDQTI-YHYXMXQVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a production by enzyme immunoassay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 356.26, ALogP 4.34, HBA 5, HBD 1, PSA 54.35, QED 0.81
Compound (SMILES): O=C1N/C(=N\c2nccs2)S/C1=C\c1cccc(Cl)c1Cl
InChIKey: CZPNOEIPTHLXEC-TWGQIWQCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a production by enzyme immunoassay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.26, ALogP 4.34, HBA 5, HBD 1, PSA 54.35, QED 0.81
Compound (SMILES): O=C1N/C(=N\c2nccs2)S/C1=C\c1cccc(O)c1
InChIKey: GLUHRJHOHJHBBE-YFHOEESVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a production by enzyme immunoassay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.37, ALogP 2.74, HBA 6, HBD 2, PSA 74.58, QED 0.84
Compound (SMILES): c1ccc(OCc2nnc(OC3CCCCC3)n2-c2ccccc2)cc1
InChIKey: BFCMRCLYIDGNMJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 349.43, ALogP 4.56, HBA 5, HBD 0, PSA 49.17, QED 0.65
Compound (SMILES): c1ccc(OCc2nnc(CC3CCCC3)n2-c2ccccc2)cc1
InChIKey: YXDWQVFHROLZHH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 333.44, ALogP 4.58, HBA 4, HBD 0, PSA 39.94, QED 0.66
Compound (SMILES): c1ccc(OCc2nnc(CC3CCCCC3)n2-c2ccccc2)cc1
InChIKey: DEQSWHGJFVNWLZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 347.46, ALogP 4.97, HBA 4, HBD 0, PSA 39.94, QED 0.63
Compound (SMILES): CC(C)Nc1nnc(COc2ccccc2)n1-c1ccccc1
InChIKey: OIUDNUPRTLYJTR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.39, ALogP 3.67, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): c1ccc(OCc2nnc(NC3CCCC3)n2-c2ccccc2)cc1
InChIKey: JBKQYDFMLREVSW-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 334.42, ALogP 4.2, HBA 5, HBD 1, PSA 51.97, QED 0.73
Compound (SMILES): c1ccc(OCc2nnc(NC3CCCCC3)n2-c2ccccc2)cc1
InChIKey: OJMHAUHMKOBVRO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 348.45, ALogP 4.59, HBA 5, HBD 1, PSA 51.97, QED 0.71
Compound (SMILES): CC(C)Sc1nnc(COc2ccccc2)n1-c1ccccc1F
InChIKey: ZPNKECJPZPKTTB-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 19430 nM (pChEMBL 4.710000038146973)
Descriptors: MW 343.43, ALogP 4.49, HBA 5, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): COc1ccccc1-n1c(COc2ccccc2)nnc1SC(C)C
InChIKey: ZVLHJMKBIFAUGC-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.46, ALogP 4.36, HBA 6, HBD 0, PSA 49.17, QED 0.59
Compound (SMILES): CC(C)Sc1nnc(COc2ccccc2)n1-c1cccc(Cl)c1
InChIKey: IENJAGMJDZQSEK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 359.88, ALogP 5, HBA 5, HBD 0, PSA 39.94, QED 0.58
Compound (SMILES): CC(C)Sc1nnc(COc2ccccc2)n1-c1cccc(F)c1
InChIKey: NEWGWYUAAHASQF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 343.43, ALogP 4.49, HBA 5, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): CC(C)Sc1nnc(COc2ccccc2)n1-c1cccc(Br)c1
InChIKey: ZETKNIHDENXWCA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 404.33, ALogP 5.11, HBA 5, HBD 0, PSA 39.94, QED 0.54
Compound (SMILES): COc1cccc(-n2c(COc3ccccc3)nnc2SC(C)C)c1
InChIKey: RRGPLRSGMNKOCI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 16220 nM (pChEMBL 4.789999961853027)
Descriptors: MW 355.46, ALogP 4.36, HBA 6, HBD 0, PSA 49.17, QED 0.59
Compound (SMILES): CC(C)Sc1nnc(COc2ccccc2)n1-c1cccc(C(F)(F)F)c1
InChIKey: LZEXJVXSDSJMDN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.43, ALogP 5.37, HBA 5, HBD 0, PSA 39.94, QED 0.53
Compound (SMILES): CC(C)Sc1nnc(COc2ccccc2)n1-c1ccc(F)cc1
InChIKey: UGXPWACSLVNSEA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 343.43, ALogP 4.49, HBA 5, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): CC(C)Sc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1
InChIKey: KNWWWFZWRORJKS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.88, ALogP 5, HBA 5, HBD 0, PSA 39.94, QED 0.58
Compound (SMILES): COc1ccc(-n2c(COc3ccccc3)nnc2SC(C)C)cc1
InChIKey: MMOUSLOXVCWIEE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.46, ALogP 4.36, HBA 6, HBD 0, PSA 49.17, QED 0.59
Compound (SMILES): CC(C)Sc1nnc(COc2ccccc2)n1C
InChIKey: CGRPKYVIMKAWTJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.37, ALogP 2.89, HBA 5, HBD 0, PSA 39.94, QED 0.78
Compound (SMILES): CC(C)Sc1nnc(COc2ccccc2)n1Cc1ccccc1
InChIKey: WVNPWXDHLKNDGM-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.46, ALogP 4.41, HBA 5, HBD 0, PSA 39.94, QED 0.6
Compound (SMILES): CC(C)Sc1nnc(COc2ccccc2)n1-c1cccnc1
InChIKey: NTVCFPSUWYORTO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 326.43, ALogP 3.74, HBA 6, HBD 0, PSA 52.83, QED 0.65
Compound (SMILES): Clc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1
InChIKey: VJIMRYYHPMLSON-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 385.92, ALogP 5.53, HBA 5, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): Brc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1
InChIKey: FDRVHZQXZFDSOW-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 430.37, ALogP 5.64, HBA 5, HBD 0, PSA 39.94, QED 0.51
Compound (SMILES): Cc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1
InChIKey: BYEPTVBUCJVGCV-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 365.5, ALogP 5.19, HBA 5, HBD 0, PSA 39.94, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1
InChIKey: FYRJCGUTLDPNHN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.47, ALogP 4.79, HBA 7, HBD 0, PSA 83.08, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1
InChIKey: KRAOEVADFOTMSV-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.47, ALogP 5.9, HBA 5, HBD 0, PSA 39.94, QED 0.5
Compound (SMILES): Nc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1
InChIKey: ZFCZOPCVOPBZNW-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.49, ALogP 4.46, HBA 6, HBD 1, PSA 65.96, QED 0.65
Compound (SMILES): [N-]=[N+]=Nc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1
InChIKey: KYJVMXNWUMJOND-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 392.49, ALogP 5.82, HBA 6, HBD 0, PSA 88.7, QED 0.29
Compound (SMILES): Clc1cc(Cl)cc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1
InChIKey: HTQSYPBKMLTTCH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.37, ALogP 6.19, HBA 5, HBD 0, PSA 39.94, QED 0.48
Compound (SMILES): c1ccc(OCc2nnc(SC3CCCC3)n2C2CCCCC2)cc1
InChIKey: DAXKOKRSDKDBCL-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.52, ALogP 5.4, HBA 5, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): c1ccc(OCc2nnc(SC3CCCC3)n2-c2ccccn2)cc1
InChIKey: SRRGEEFVDCCDMB-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.46, ALogP 4.28, HBA 6, HBD 0, PSA 52.83, QED 0.66
Compound (SMILES): c1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIKey: YICOMQJXLKJTLW-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.46, ALogP 4.28, HBA 6, HBD 0, PSA 52.83, QED 0.66
Compound (SMILES): c1ccc(OCc2nnc(SC3CCCC3)n2Cc2ccco2)cc1
InChIKey: SEYMBCQOWXNREI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.46, ALogP 4.53, HBA 6, HBD 0, PSA 53.08, QED 0.62
Compound (SMILES): CC(C)Sc1nnc(CSc2ccccc2)n1-c1ccccc1
InChIKey: NSVFALADEZSAPI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 341.51, ALogP 5.06, HBA 5, HBD 0, PSA 30.71, QED 0.59
Compound (SMILES): CC(C)Sc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIKey: LUFZCMSGCMCLOB-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 11780 nM (pChEMBL 4.929999828338623)
Descriptors: MW 323.47, ALogP 4.55, HBA 4, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): CC(C)Sc1nnc(COCc2ccccc2)n1-c1ccccc1
InChIKey: LIFYWZFKJQIFSE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 26720 nM (pChEMBL 4.570000171661377)
Descriptors: MW 339.46, ALogP 4.48, HBA 5, HBD 0, PSA 39.94, QED 0.59
Compound (SMILES): CC(C)Sc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIKey: PBVKDJNKVDLUBE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.44, ALogP 4.36, HBA 4, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): CC(C)Sc1nnc(CN(C)c2ccccc2)n1-c1ccccc1
InChIKey: RWWWMBYBGUBDKD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.48, ALogP 4.4, HBA 5, HBD 0, PSA 33.95, QED 0.62
Compound (SMILES): CC(C)Sc1nnc(CNc2ccccc2)n1-c1ccccc1
InChIKey: MZVCISYJXKEGFL-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 11170 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.45, ALogP 4.38, HBA 5, HBD 1, PSA 42.74, QED 0.68
Compound (SMILES): Brc1ccc(OCc2nnc(SC3CCCC3)n2-c2ccccc2)cc1
InChIKey: URYXHROEZHMALB-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 430.37, ALogP 5.64, HBA 5, HBD 0, PSA 39.94, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1nnc(SC2CCCC2)n1-c1ccccc1
InChIKey: GVRHQRWFMAPAMN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 18640 nM (pChEMBL 4.730000019073486)
Descriptors: MW 443.37, ALogP 5.32, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Brc1ccc(/C=C/c2nnc(SC3CCCC3)n2-c2ccccc2)cc1
InChIKey: NXASTIHSMLUFHL-NTCAYCPXSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 426.38, ALogP 6.23, HBA 4, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): CC(C)Sc1nnc(CO)n1-c1ccccc1
InChIKey: LOYVTNQEJSNOKU-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.34, ALogP 2.26, HBA 5, HBD 1, PSA 50.94, QED 0.84
Compound (SMILES): CC(C)Sc1nnc(COC2CCCCC2)n1-c1ccccc1
InChIKey: ZOTKRCQWEIBPKQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.49, ALogP 4.62, HBA 5, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): CC(C)Sc1nnc(COc2cccnc2)n1-c1ccccc1
InChIKey: CNWZXNVUMPEQMV-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 326.43, ALogP 3.74, HBA 6, HBD 0, PSA 52.83, QED 0.65
Compound (SMILES): c1ccc(-n2c(SC3CCCC3)nnc2-c2cc3ccccc3o2)cc1
InChIKey: VYBQVXWUGAVKSG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 361.47, ALogP 5.72, HBA 5, HBD 0, PSA 43.85, QED 0.47
Compound (SMILES): c1ccc(-n2c(SC3CCCC3)nnc2-c2ccco2)cc1
InChIKey: SSSZFUBRQPDMTD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 311.41, ALogP 4.56, HBA 5, HBD 0, PSA 43.85, QED 0.71
Compound (SMILES): Clc1ccccc1OCc1nnc(SC2CCCC2)n1-c1cccnc1
InChIKey: FZVVXCHQNHUVBX-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 386.91, ALogP 4.93, HBA 6, HBD 0, PSA 52.83, QED 0.6
Compound (SMILES): Clc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIKey: RSHFGRXPCLPLHG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.91, ALogP 4.93, HBA 6, HBD 0, PSA 52.83, QED 0.6
Compound (SMILES): Brc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIKey: ZJOOVKMQLNNNOZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.36, ALogP 5.04, HBA 6, HBD 0, PSA 52.83, QED 0.55
Compound (SMILES): Fc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIKey: ZIULDAJSKKQFQN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 370.45, ALogP 4.42, HBA 6, HBD 0, PSA 52.83, QED 0.64
Compound (SMILES): CC(C)Sc1nnc(COc2ccccc2)n1-c1ccccc1
InChIKey: HOMSSKLQGMNXNR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 325.44, ALogP 4.35, HBA 5, HBD 0, PSA 39.94, QED 0.63
Compound (SMILES): CSc1nnc(COc2ccccc2)n1-c1ccccc1
InChIKey: SGEGUKYBYZISPG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.38, ALogP 3.57, HBA 5, HBD 0, PSA 39.94, QED 0.68
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(=O)O)cc1
InChIKey: YXZLBQTXTXILMV-INIZCTEOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 336.43, ALogP 3.17, HBA 4, HBD 3, PSA 101.65, QED 0.51
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CCC(=O)O)cc1
InChIKey: OKOMOCJXZQHNDF-KRWDZBQOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 3.56, HBA 4, HBD 3, PSA 101.65, QED 0.47
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CCC(=O)O)cc1
InChIKey: YHRDKNCJARLDDZ-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 3.95, HBA 4, HBD 3, PSA 101.65, QED 0.46
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)/C=C/C(=O)O)cc1
InChIKey: VHUOHIXIFZFTDD-AIGDTVQASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 3.72, HBA 4, HBD 3, PSA 101.65, QED 0.39
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(=O)O)cc1C(F)(F)F
InChIKey: XGMZCYSFQVYLAH-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 404.43, ALogP 4.19, HBA 4, HBD 3, PSA 101.65, QED 0.45
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CC(=O)O)cc1C(F)(F)F
InChIKey: KSSHDSRUZZMQAH-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 418.46, ALogP 4.58, HBA 4, HBD 3, PSA 101.65, QED 0.43
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@](C)(N)CC(=O)O)cc1C(F)(F)F
InChIKey: QCOPFLDSARCBPJ-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.46, ALogP 4.74, HBA 3, HBD 3, PSA 92.42, QED 0.47
Compound (SMILES): C[C@](N)(CC(=O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: FDNAXNKZGRCNLU-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 495.5, ALogP 5.99, HBA 4, HBD 3, PSA 101.23, QED 0.28
Compound (SMILES): N[C@@H](CC(=O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: IYBAVFGDFPBGFB-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 481.47, ALogP 5.82, HBA 4, HBD 3, PSA 101.23, QED 0.29
Compound (SMILES): O=C(O)CCc1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: GNVRGWSOTVTAIC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.46, ALogP 6.36, HBA 3, HBD 2, PSA 75.21, QED 0.32
Compound (SMILES): Cn1c(=O)c(C(=O)NCCCN2CCCC2=O)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: NLISQTHJICPFKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.49, ALogP 2.11, HBA 6, HBD 2, PSA 104.53, QED 0.53
Compound (SMILES): Cn1c(=O)c(C(=O)NCCN2CCOCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: CMTZLJPHBPJAIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.48, ALogP 1.43, HBA 7, HBD 2, PSA 96.69, QED 0.6
Compound (SMILES): Cn1c(=O)c(C(=O)NCCN2CCNC2=O)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: GJMZOCBMDJSXPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.45, ALogP 1.12, HBA 6, HBD 3, PSA 116.56, QED 0.53
Compound (SMILES): CC(=O)NCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(C)c1=O
InChIKey: BRUIGFVBEPZHAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.42, ALogP 1.23, HBA 6, HBD 3, PSA 113.32, QED 0.53
Compound (SMILES): CN(CCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(C)c1=O)S(C)(=O)=O
InChIKey: YOWMGAVTFXXIIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.5, ALogP 0.99, HBA 7, HBD 2, PSA 121.6, QED 0.54
Compound (SMILES): CC(C)C1=C(C(=O)N2CC[C@H]2C(=O)N(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: SJOTXTWUPGBVMJ-YBZFOXLFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human His-tagged p53 (1 to 132 amino acid residues)/GST-tagged MDM2 L33E mutant (25 to 108 amino acid residues) interaction by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 557.55, ALogP 5.93, HBA 5, HBD 0, PSA 56.22, QED 0.46
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: ADUCABZHOQVMAT-UNMCSNQZSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 453.97, ALogP 4.95, HBA 5, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: ADUCABZHOQVMAT-IFMALSPDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as PGE2 level incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 453.97, ALogP 4.95, HBA 5, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: ADUCABZHOQVMAT-RBBKRZOGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as PGE2 level incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 453.97, ALogP 4.95, HBA 5, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1COc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: FNGMKPWLZXNWOD-NQIIRXRSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as PGE2 level incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 > 33600 nM (pChEMBL 4.473999977111816)
Descriptors: MW 453.97, ALogP 5.06, HBA 5, HBD 1, PSA 67.6, QED 0.56
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H]1COc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: FNGMKPWLZXNWOD-WIYYLYMNSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 453.97, ALogP 5.06, HBA 5, HBD 1, PSA 67.6, QED 0.56