lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@@H](CC(C)C)C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: HOIUHLLMURRBFN-PAUVFPHUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Guangdong/376/2001(H1N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 445.47, ALogP -3.04, HBA 8, HBD 9, PSA 227.32, QED 0.12
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@H](C(=O)O)C(C)C)=C[C@@H]1NC(=N)N
InChIKey: SPNIYOCOZAXNQQ-XMLKLZHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Guangdong/376/2001(H1N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 431.45, ALogP -3.44, HBA 8, HBD 9, PSA 227.32, QED 0.13
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@@H](C)C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: JOEFOICMZVPIMX-VGMNNNIBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Guangdong/376/2001(H1N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.39, ALogP -4.07, HBA 8, HBD 9, PSA 227.32, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCCC(=O)O)=C[C@@H]1NC(=N)N
InChIKey: MPVYHCYTLXNCOU-RFCPQYNYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Guangdong/376/2001(H1N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 403.39, ALogP -4.07, HBA 8, HBD 9, PSA 227.32, QED 0.13
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2cccc(F)c2)=C[C@@H]1NC(=N)N
InChIKey: YVIROCRVUFKXRB-IHWGESPNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Guangdong/376/2001(H1N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.44, ALogP -2.2, HBA 7, HBD 8, PSA 190.02, QED 0.17
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2ccccc2F)=C[C@@H]1NC(=N)N
InChIKey: ZADFBWHJDDTNAO-IHWGESPNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Guangdong/376/2001(H1N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 439.44, ALogP -2.2, HBA 7, HBD 8, PSA 190.02, QED 0.17
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1
InChIKey: KDGUWZZCFXNBKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 482.65, ALogP 4.73, HBA 5, HBD 1, PSA 75.71, QED 0.33
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCNS(=O)(=O)c3ccc(C4=C(c5ccc(Cl)cc5)C(=O)OC4)cc3)cccc12
InChIKey: DTMBSZHPFBZQOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 626.16, ALogP 4.28, HBA 7, HBD 2, PSA 121.88, QED 0.2
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2)cc1
InChIKey: DAQPUEYNJFWBGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 657.74, ALogP 5.34, HBA 7, HBD 2, PSA 113.4, QED 0.2
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIKey: QDSLXGWLJMBQRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 848.99, ALogP 9.39, HBA 8, HBD 1, PSA 100.01, QED 0.12
Compound (SMILES): CN(CCC[C@]1(O)[C@H]2CCN(CC(F)(F)F)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1.Cl
InChIKey: BDERJZADYUBBIL-MLKCUUANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 = 32.21 nM (pChEMBL 7.489999771118164)
Descriptors: MW 494.51, ALogP 3.65, HBA 6, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): CN(CCC[C@]1(O)[C@H]2CCN(CC(F)F)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1.Cl
InChIKey: WORUZMJUYDRGQU-AHIBZVSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 = 22.41 nM (pChEMBL 7.650000095367432)
Descriptors: MW 476.52, ALogP 3.35, HBA 6, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): CN(CCC[C@]1(O)[C@H]2CCN(CCF)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1.Cl
InChIKey: ZAUJAXGERZUGPI-ANGYDEQASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 = 2.231 nM (pChEMBL 8.649999618530273)
Descriptors: MW 458.53, ALogP 3.06, HBA 6, HBD 3, PSA 97.38, QED 0.42
Compound (SMILES): CC(C)CN1CC[C@H]2c3c(ccc(O)c3O)C[C@@H]1[C@]2(O)CCCN(C)C(=O)/C=C/c1ccoc1.Cl
InChIKey: DGLMDKGCPUGHSM-MZQOZTLGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 = 8.071 nM (pChEMBL 8.09000015258789)
Descriptors: MW 468.59, ALogP 3.74, HBA 6, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): CCCN1CC[C@H]2c3c(ccc(O)c3O)C[C@@H]1[C@]2(O)CCCN(C)C(=O)/C=C/c1ccoc1.Cl
InChIKey: VHPUVSPGEQGGQU-MTJRBIDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 = 2.721 nM (pChEMBL 8.5600004196167)
Descriptors: MW 454.57, ALogP 3.5, HBA 6, HBD 3, PSA 97.38, QED 0.42
Compound (SMILES): CCN1CC[C@H]2c3c(ccc(O)c3O)C[C@@H]1[C@]2(O)CCCN(C)C(=O)/C=C/c1ccoc1.Cl
InChIKey: LYNXFYAVPBNVGO-GKPOQEAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 = 3.787 nM (pChEMBL 8.420000076293945)
Descriptors: MW 440.54, ALogP 3.11, HBA 6, HBD 3, PSA 97.38, QED 0.45
Compound (SMILES): CN(CCC[C@]1(O)[C@H]2CCN(C)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1.Cl
InChIKey: VEAGOAUEYICPOK-YTSCPZRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 = 11.26 nM (pChEMBL 7.949999809265137)
Descriptors: MW 426.51, ALogP 2.72, HBA 6, HBD 3, PSA 97.38, QED 0.49
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)nn1
InChIKey: RXBOSKCKGPDBKY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 465.45, ALogP 3.13, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: IZLJDVIPKJQYHA-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 = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 496.56, ALogP 6.96, HBA 6, HBD 0, PSA 52.83, QED 0.28
Compound (SMILES): c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: GSNDNCSKSYEXGK-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 = 2031 nM (pChEMBL 5.690000057220459)
Descriptors: MW 428.56, ALogP 5.94, HBA 6, HBD 0, PSA 52.83, QED 0.36
Compound (SMILES): N#Cc1ccccc1-c1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIKey: LDUNDGADZGGQSS-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 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 453.57, ALogP 5.81, HBA 7, HBD 0, PSA 76.62, QED 0.35
Compound (SMILES): CC(=O)c1ccccc1-c1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIKey: PVSKWWAXHIQIGR-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 470.6, ALogP 6.15, HBA 7, HBD 0, PSA 69.9, QED 0.29
Compound (SMILES): N#Cc1cccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)c1
InChIKey: LRMCBOVQKWELHE-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 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 453.57, ALogP 5.81, HBA 7, HBD 0, PSA 76.62, QED 0.35
Compound (SMILES): CC(=O)c1cccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)c1
InChIKey: VMDDTDMUYKQNPO-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 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.6, ALogP 6.15, HBA 7, HBD 0, PSA 69.9, QED 0.29
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)c1
InChIKey: WDDLJKUBGZVJGW-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 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 506.65, ALogP 5.35, HBA 8, HBD 0, PSA 86.97, QED 0.32
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(C#N)cc1
InChIKey: YDNMDGJXGKDEHD-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 467.6, ALogP 6.12, HBA 7, HBD 0, PSA 76.62, QED 0.33
Compound (SMILES): CONC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2C)cc1
InChIKey: XNFQTUGHRXMESP-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 515.64, ALogP 5.54, HBA 8, HBD 1, PSA 91.16, QED 0.29
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZWQXVKVQRJVGDU-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 521.67, ALogP 4.9, HBA 8, HBD 1, PSA 112.99, QED 0.35
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2C)cc1
InChIKey: ACIPBBDBRFEZCO-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 499.64, ALogP 5.61, HBA 7, HBD 1, PSA 81.93, QED 0.34
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: UJGTUKMAJVCBIS-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 520.68, ALogP 5.65, HBA 8, HBD 0, PSA 86.97, QED 0.3
Compound (SMILES): CC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2C)cc1
InChIKey: XASLGWVCKWTIDZ-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 484.63, ALogP 6.45, HBA 7, HBD 0, PSA 69.9, QED 0.27
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(C=O)cc1
InChIKey: YADBNUAFYLWXSW-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 470.6, ALogP 6.06, HBA 7, HBD 0, PSA 69.9, QED 0.29
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1F
InChIKey: PTQCWTSUBMXETB-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 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 384.48, ALogP 4.72, HBA 6, HBD 0, PSA 52.83, QED 0.62
Compound (SMILES): CONC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: OYWOVBCRJWLXTD-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 501.61, ALogP 5.23, HBA 8, HBD 1, PSA 91.16, QED 0.31
Compound (SMILES): O=C(CO)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: UWDXXPBXXHGOIJ-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 486.6, ALogP 5.12, HBA 8, HBD 1, PSA 90.13, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: LWGLDHSZNIMGBL-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 507.64, ALogP 4.59, HBA 8, HBD 1, PSA 112.99, QED 0.37
Compound (SMILES): NC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: NLDABNNZVNOFPM-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 471.59, ALogP 5.04, HBA 7, HBD 1, PSA 95.92, QED 0.39
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: ITZOAIQISRTPQW-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.61, ALogP 5.3, HBA 7, HBD 1, PSA 81.93, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: UYZXFTNSBCRTHO-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 506.65, ALogP 5.35, HBA 8, HBD 0, PSA 86.97, QED 0.32
Compound (SMILES): CC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: NIDZBNQACWCBOS-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 470.6, ALogP 6.15, HBA 7, HBD 0, PSA 69.9, QED 0.29
Compound (SMILES): O=Cc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: JAMCROPNQCHNKU-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 456.57, ALogP 5.76, HBA 7, HBD 0, PSA 69.9, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: GKKAUXFLHZXPSP-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 473.56, ALogP 5.85, HBA 8, HBD 0, PSA 95.97, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: SNYGHLAZRGGCBG-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 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 458.59, ALogP 5.95, HBA 7, HBD 0, PSA 62.06, QED 0.33
Compound (SMILES): Nc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: WCCWVRVCAGDGKL-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 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 443.58, ALogP 5.53, HBA 7, HBD 1, PSA 78.85, QED 0.38
Compound (SMILES): Brc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: JUOMBRMVBCHRAL-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 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 507.46, ALogP 6.71, HBA 6, HBD 0, PSA 52.83, QED 0.28
Compound (SMILES): Fc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: AVVYEORUZUXFAN-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 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 446.55, ALogP 6.08, HBA 6, HBD 0, PSA 52.83, QED 0.34
Compound (SMILES): CSc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: DHNAXKDBUDESSZ-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 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 474.66, ALogP 6.66, HBA 7, HBD 0, PSA 52.83, QED 0.27
Compound (SMILES): Cc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIKey: DCAGQIJTUIODHP-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 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.49, ALogP 4.58, HBA 6, HBD 0, PSA 52.83, QED 0.64
Compound (SMILES): N#Cc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIKey: LQQJJNOCOPXZLU-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 = 3129 nM (pChEMBL 5.5)
Descriptors: MW 377.47, ALogP 4.15, HBA 7, HBD 0, PSA 76.62, QED 0.64
Compound (SMILES): COc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIKey: FUKOZPVZLZEMQM-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 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 382.49, ALogP 4.28, HBA 7, HBD 0, PSA 62.06, QED 0.61
Compound (SMILES): Clc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIKey: WUKGMFLNNJTTKN-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.91, ALogP 4.93, HBA 6, HBD 0, PSA 52.83, QED 0.6
Compound (SMILES): Brc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIKey: BVOGOJFKHWNPKC-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 431.36, ALogP 5.04, HBA 6, HBD 0, PSA 52.83, QED 0.55
Compound (SMILES): Fc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIKey: JKYRQBXVHWZLII-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 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 370.45, ALogP 4.42, HBA 6, HBD 0, PSA 52.83, QED 0.64
Compound (SMILES): Cc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIKey: LDXQMINQTYKHHC-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 366.49, ALogP 4.58, HBA 6, HBD 0, PSA 52.83, QED 0.64
Compound (SMILES): N#Cc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIKey: HNBXKKOBPMXOFD-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 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.47, ALogP 4.15, HBA 7, HBD 0, PSA 76.62, QED 0.64
Compound (SMILES): COc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIKey: BZLVZBXMHHEQOF-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 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 382.49, ALogP 4.28, HBA 7, HBD 0, PSA 62.06, QED 0.61
Compound (SMILES): Fc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1Cl
InChIKey: DDYAACJBZNHGQG-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 404.9, ALogP 5.07, HBA 6, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIKey: VLNFUWCKPSFXST-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.57, ALogP 5.81, HBA 7, HBD 0, PSA 76.62, QED 0.35
Compound (SMILES): Clc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1Cl
InChIKey: IKNOVRMNDQLJHP-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.35, ALogP 5.58, HBA 6, HBD 0, PSA 52.83, QED 0.52
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1Br
InChIKey: WIJJITZBXIGIKW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 445.39, ALogP 5.35, HBA 6, HBD 0, PSA 52.83, QED 0.51
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc(C)c1Cl
InChIKey: OJYCLLABLJLPEC-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 414.96, ALogP 5.55, HBA 6, HBD 0, PSA 52.83, QED 0.53
Compound (SMILES): Cc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1Cl
InChIKey: LZULYXPBANLUMH-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 400.94, ALogP 5.24, HBA 6, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1Cl
InChIKey: BNMBTZWDCMNZSH-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 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 400.94, ALogP 5.24, HBA 6, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): Fc1cc(Br)cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIKey: QDAGGYSWIASIRP-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 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 449.35, ALogP 5.18, HBA 6, HBD 0, PSA 52.83, QED 0.52
Compound (SMILES): Clc1cc(Cl)cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIKey: GGHZTDKHIZRELM-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 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 421.35, ALogP 5.58, HBA 6, HBD 0, PSA 52.83, QED 0.52
Compound (SMILES): CCSc1nnc(COc2ccccc2)n1-c1ccccc1
InChIKey: KTUXSFRVURQAPZ-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 = 9920 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 3.96, HBA 5, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CC(C)CSc1nnc(COc2ccccc2)n1-c1ccccc1
InChIKey: LJXMVOQSGNCYLT-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 339.46, ALogP 4.59, HBA 5, HBD 0, PSA 39.94, QED 0.59
Compound (SMILES): c1ccc(OCc2nnc(SC3CCC3)n2-c2ccccc2)cc1
InChIKey: XIFGJTSEVUPRCB-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 337.45, ALogP 4.49, HBA 5, HBD 0, PSA 39.94, QED 0.66
Compound (SMILES): c1ccc(OCc2nnc(SC3CCCC3)n2-c2ccccc2)cc1
InChIKey: SKJNWGXREZVHKZ-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 351.48, ALogP 4.88, HBA 5, HBD 0, PSA 39.94, QED 0.63
Compound (SMILES): c1ccc(OCc2nnc(SC3CCCCC3)n2-c2ccccc2)cc1
InChIKey: ZUXXVMABLHPUJO-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 365.5, ALogP 5.27, HBA 5, HBD 0, PSA 39.94, QED 0.6
Compound (SMILES): c1ccc(OCc2nnc(SCC3CCC3)n2-c2ccccc2)cc1
InChIKey: VGVLSBDVQVGMHO-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 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 351.48, ALogP 4.74, HBA 5, HBD 0, PSA 39.94, QED 0.58
Compound (SMILES): c1ccc(OCc2nnc(SCC3CCCCC3)n2-c2ccccc2)cc1
InChIKey: OMIJFLQPEGVDAI-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 379.53, ALogP 5.52, HBA 5, HBD 0, PSA 39.94, QED 0.51
Compound (SMILES): c1ccc(OCc2nnc(Sc3ccccc3)n2-c2ccccc2)cc1
InChIKey: MZVJWGBRZFGCEG-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 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 359.45, ALogP 5, HBA 5, HBD 0, PSA 39.94, QED 0.49
Compound (SMILES): c1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1
InChIKey: SSZGXGUFAAHHAF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Biochemical Deacetylation Assay: Modulation of sirtuin activity by compounds was assessed using the Flour de Lys fluorescent biochemical assay in a 96-well format as described (Outeiro et al., 2007). The deacetylation reaction was performed at 37° C. for an hour in the presence of human recombinant enzymes: SIRT1 (BioMol-SE-239) 1 unit/per reaction, SIRT2 (BioMol-SE-251) 5 units/per reaction, or SIRT3 (BioMol-SE-270) 5 units/per reaction, compound of interest, standard buffer, 50 μM substrate, and 500 μM NAD+ according to the manufacturer's protocol.The neuroprotective properties of several selective sirtuin-2 (SIRT2) deacetylase inhibitors in Parkinson's and Huntington's disease models were previously characterized (Chopra et al., 2012; Luthi-Carter et al., 2010; Outeiro et al., 2007). For analyzing the SIRT2 inhibition mechanism of MIND4 in a continuous coupled enzymatic assay with an α-tubulin peptide substrate, the recombinant enzyme was prepared and its activity analyzed as described previously [Moniot, 2013]. The IC50 for MIND4 was determined using α-tubulin and NAD+ at 150 μM and 500 μM, respectively. The titration with NAD+ was performed at 150 μM α-tubulin peptide, and the peptide titration at 1 mM NAD+. Data analysis and fitting was done in Grafit 7 (Erithacus Software, Horley, UK).
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 373.48, ALogP 5.14, HBA 5, HBD 0, PSA 39.94, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)c1nnc(COc2ccccc2)n1-c1ccccc1
InChIKey: AGTGAQHQGIMANR-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 357.44, ALogP 3.03, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): c1ccc(OCc2nncn2-c2ccccc2)cc1
InChIKey: QQIJUGRHSSVAJW-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 251.29, ALogP 2.85, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): CC(C)Oc1nnc(COc2ccccc2)n1-c1ccccc1
InChIKey: RJFBDHORBJQHGQ-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 309.37, ALogP 3.63, HBA 5, HBD 0, PSA 49.17, QED 0.7
Compound (SMILES): c1ccc(OCc2nnc(OC3CCCC3)n2-c2ccccc2)cc1
InChIKey: TUKXMCVAXXDATP-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 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.41, ALogP 4.17, HBA 5, HBD 0, PSA 49.17, QED 0.68
Compound (SMILES): CNC(=O)c1cnc(N2CCC3(CC2)CCN(Cc2ccc(C(C)(C)C)cc2)c2ccccc2O3)s1
InChIKey: IAKPFASTWVSRRO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.7, ALogP 5.63, HBA 6, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): NC(=O)c1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1
InChIKey: BDQIKOKCRJAOBE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.56, ALogP 5.09, HBA 6, HBD 1, PSA 71.69, QED 0.54
Compound (SMILES): O=C(O)c1ccc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)nn1
InChIKey: ZYWACRJCKUKCIU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 498.51, ALogP 5.02, HBA 6, HBD 1, PSA 78.79, QED 0.54
Compound (SMILES): NC(=O)c1ccc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)nn1
InChIKey: XMQHPCSIAJLXBA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.52, ALogP 4.42, HBA 6, HBD 1, PSA 84.58, QED 0.57
Compound (SMILES): CCCNC(=O)c1ccc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)nn1
InChIKey: DKOVSCAUXWIEAU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 539.6, ALogP 5.46, HBA 6, HBD 1, PSA 70.59, QED 0.45
Compound (SMILES): O=C(NCCC1CC1)c1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1
InChIKey: PFDGORURWJXIIB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 570.68, ALogP 6.52, HBA 6, HBD 1, PSA 57.7, QED 0.35
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)cc1
InChIKey: VXMOGTFWHJOTAJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 563.66, ALogP 7.06, HBA 4, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)nc1
InChIKey: ZXRFKHLXQWWOFK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 564.65, ALogP 6.46, HBA 5, HBD 1, PSA 57.7, QED 0.36
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)nn1
InChIKey: YTLLEHMGCSGMRE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 565.64, ALogP 5.85, HBA 6, HBD 1, PSA 70.59, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(CN2CCC3(CCN(c4ccc(C(=O)NCCC5CC5)nn4)CC3)Oc3ccccc32)cc1
InChIKey: KVEJRUFJZAWWJC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 553.75, ALogP 6.13, HBA 6, HBD 1, PSA 70.59, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CCc2cccnc2)c2ccccc2O3)cc1
InChIKey: VPKDGZDFHMHVRF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 497.68, ALogP 5.81, HBA 4, HBD 0, PSA 45.67, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CC#N)c2ccccc2O3)cc1
InChIKey: FXXKLSRQCJNKDK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 431.58, ALogP 4.7, HBA 4, HBD 0, PSA 56.57, QED 0.66
Compound (SMILES): CN(C)C(=O)CCN1CCC2(CCN(C(=O)Cc3ccc(C(C)(C)C)cc3)CC2)Oc2ccccc21
InChIKey: JCGCHDKJTVHQED-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 491.68, ALogP 4.66, HBA 4, HBD 0, PSA 53.09, QED 0.61
Compound (SMILES): NC(=O)CCN1CCC2(CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)Oc2ccccc21
InChIKey: OCWISSSXZPEPKY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 475.51, ALogP 3.77, HBA 4, HBD 1, PSA 75.87, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CCC(N)=O)c2ccccc2O3)cc1
InChIKey: FQKYYEQKSVQLMR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 463.62, ALogP 4.05, HBA 4, HBD 1, PSA 75.87, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CNC(=O)Cc2ccccc2)c2ccccc2O3)cc1
InChIKey: JFICLPSSKLSJFU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 539.72, ALogP 5.49, HBA 4, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CNC(=O)c2cccs2)c2ccccc2O3)cc1
InChIKey: TWXNFFAXKPKJHR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 531.72, ALogP 5.63, HBA 5, HBD 1, PSA 61.88, QED 0.46