lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCN(CCCCC)c1ccc(/C=C(\C#N)C(=O)O)c(OC)c1
InChIKey: LYZWLUWMPJZUDU-NBVRZTHBSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 358.48, ALogP 4.87, HBA 4, HBD 1, PSA 73.56, QED 0.33
Compound (SMILES): COc1cc(N(c2ccccc2)c2ccccc2)ccc1/C=C(\C#N)C(=O)O
InChIKey: OOKBWQIMMUTDEE-NBVRZTHBSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.41, ALogP 5.16, HBA 4, HBD 1, PSA 73.56, QED 0.48
Compound (SMILES): COc1cc(N(c2ccccc2)c2ccccc2)ccc1/C=C(\C#N)C(=O)[O-].[Na+]
InChIKey: OZWQMXABJHRPTE-LSJACRKWSA-M
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.41, ALogP 5.16, HBA 4, HBD 1, PSA 73.56, QED 0.48
Compound (SMILES): C=CCN(CC=C)c1ccc(/C=C(\C#N)C(=O)O)c(OC)c1
InChIKey: YBZMATKXBMEIAT-GXDHUFHOSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 298.34, ALogP 2.87, HBA 4, HBD 1, PSA 73.56, QED 0.45
Compound (SMILES): COc1cc(N2CCCC2)ccc1/C=C(\C#N)C(=O)[O-].[Na+]
InChIKey: NGRRZGWWOKMXQG-MXZHIVQLSA-M
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 272.3, ALogP 2.29, HBA 4, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): COc1cc(N2CCCCC2)ccc1/C=C(\C#N)C(=O)[O-].[Na+]
InChIKey: RNXYKIBDVBCFMF-KJEVSKRMSA-M
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 286.33, ALogP 2.68, HBA 4, HBD 1, PSA 73.56, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Tel-fused ZAP70 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): N#Cc1cccc(-c2cnc3ccc(NCc4ccccc4)nn23)c1
InChIKey: ZNMQXOQGTZNCCL-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4cccc(F)c4)nn23)cc1
InChIKey: YUDZZEAZLCNKOZ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 343.37, ALogP 4.02, HBA 5, HBD 1, PSA 66.01, QED 0.61
Compound (SMILES): COc1ccccc1CNc1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: IXZOFWVKCDIGGX-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 355.4, ALogP 3.89, HBA 6, HBD 1, PSA 75.24, QED 0.59
Compound (SMILES): OCc1ccc(-c2cnc3ccc(NCc4cccc(F)c4)nn23)cc1
InChIKey: SBPLDFJEHNVMNC-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.38, ALogP 3.64, HBA 5, HBD 2, PSA 62.45, QED 0.58
Compound (SMILES): O=C(Nc1ccc(-c2cnc3ccc(NCc4cccc(F)c4)nn23)cc1)C1CCOCC1
InChIKey: BYKSLICDLDTYLA-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.5, ALogP 4.51, HBA 6, HBD 2, PSA 80.55, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc3ccc(NCc4cccc(F)c4)nn23)cc1
InChIKey: IGJZBYFJOGZJQO-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.44, ALogP 2.79, HBA 6, HBD 2, PSA 102.38, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)c1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: AJDJDSOIQFUPTC-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.4, ALogP 3.9, HBA 5, HBD 0, PSA 57.22, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCCCC4c4cccc(F)c4)nn23)cc1
InChIKey: WJSPZKYFHWWSDK-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.46, ALogP 5.14, HBA 5, HBD 0, PSA 57.22, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCOCC4c4cccc(F)c4)nn23)cc1
InChIKey: OGLFUDJJJDTBFS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 399.43, ALogP 3.98, HBA 6, HBD 0, PSA 66.45, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)cc1
InChIKey: NNDVLAPMFXYAAS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.43, ALogP 4.75, HBA 5, HBD 0, PSA 57.22, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCC[C@H]4c4cccc(F)c4)nn23)cc1
InChIKey: NNDVLAPMFXYAAS-FQEVSTJZSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 383.43, ALogP 4.75, HBA 5, HBD 0, PSA 57.22, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)cc1
InChIKey: NNDVLAPMFXYAAS-HXUWFJFHSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.43, ALogP 4.75, HBA 5, HBD 0, PSA 57.22, QED 0.51
Compound (SMILES): Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1
InChIKey: RKERQEKFTWWCEY-GOSISDBHSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35590
Assay: Inhibition of Tel-fused TIE1 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): OC1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIKey: AFEWFPBEQADGDP-JOCHJYFZSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TPM3-fused TRKA (unknown origin) expressed in human KM12 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TPM3-fused TRKA (unknown origin) expressed in human KM12 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)Cc1ccccc1
InChIKey: LLXNMZKMMPPHTG-DFZCOPKLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK-293 cells assessed as cAMP response measured after 2 hrs incubation by cAMP Alphascreen assay
Measurement: EC50 = 6577 nM (pChEMBL 5.179999828338623)
Descriptors: MW 699.82, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)Cc1ccccc1
InChIKey: LLXNMZKMMPPHTG-GKIXMTHWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK-293 cells assessed as cAMP response measured after 2 hrs incubation by cAMP Alphascreen assay
Measurement: EC50 = 7034 nM (pChEMBL 5.150000095367432)
Descriptors: MW 699.82, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FIBNUCOPNWMPIQ-ZPNBPFPUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK-293 cells assessed as cAMP response measured after 2 hrs incubation by cAMP Alphascreen assay
Measurement: EC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 699.82, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: JLPWHJZNGMNKQZ-ZPNBPFPUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK-293 cells assessed as cAMP response measured after 2 hrs incubation by cAMP Alphascreen assay
Measurement: EC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 699.82, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): Cn1c(-c2cccnc2)nc2ccc(F)cc21
InChIKey: PAIIEBOBOMCPGC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 227.24, ALogP 2.77, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Fc1ccc2nc(-c3cccnc3)[nH]c2c1
InChIKey: AFHVBLBYODZPNF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.22, ALogP 2.76, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CCn1c(-c2cccnc2)nc2ccc(F)cc21
InChIKey: LCTIOGYYEIBCKE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 241.27, ALogP 3.26, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): CC(C)n1c(-c2cccnc2)nc2ccc(F)cc21
InChIKey: IPXUVOVAPKQTIO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 255.3, ALogP 3.82, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Fc1ccc2nc(-c3cccnc3)n(C3CC3)c2c1
InChIKey: NIUGZDQRFWDCJY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 253.28, ALogP 3.57, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CC1(n2c(-c3cccnc3)nc3ccc(F)cc32)CC1
InChIKey: QSLWQORQJVXQRP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 267.31, ALogP 3.75, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CC(C)(C)n1c(-c2cccnc2)nc2ccc(F)cc21
InChIKey: CIYVNVQSMFMINZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 269.32, ALogP 3.99, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): Fc1ccc2nc(-c3cccnc3)n(C3CCC3)c2c1
InChIKey: UKDUJHMNFIHWKT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 267.31, ALogP 3.96, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Fc1ccc2nc(-c3cccnc3)n(CC(F)(F)F)c2c1
InChIKey: XMYULAQRJPNVOW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 295.24, ALogP 3.8, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): Fc1ccc2nc(-c3cccnc3)n(Cc3ccccc3)c2c1
InChIKey: UMRWGWXJHZYFAP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 303.34, ALogP 4.29, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): c1cncc(-c2nc3ccccc3n2C2CC2)c1
InChIKey: HQGNIQRKGYWIAD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 235.29, ALogP 3.43, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Fc1cccc2c1nc(-c1cccnc1)n2C1CC1
InChIKey: XAEJWMZLWILDCR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 253.28, ALogP 3.57, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Fc1ccc2c(c1)nc(-c1cccnc1)n2C1CC1
InChIKey: JHTXSUKMIKCGTR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 253.28, ALogP 3.57, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Fc1cccc2nc(-c3cccnc3)n(C3CC3)c12
InChIKey: WEYLICMIFRKSLS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 253.28, ALogP 3.57, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nc(-c1cccnc1)n2C1CC1
InChIKey: RNBRMUYDOIRYOA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Assay using V79 cell lines (CYP11B2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.29, ALogP 4.45, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): COc1ccc2c(c1)nc(-c1cccnc1)n2C1CC1
InChIKey: MKMVNTFXDQLCAW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 3.44, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): N#Cc1ccc2c(c1)nc(-c1cccnc1)n2C1CC1
InChIKey: HULNRCNIPQYPIT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 1768 nM (pChEMBL 5.75)
Descriptors: MW 260.3, ALogP 3.3, HBA 4, HBD 0, PSA 54.5, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)nc(-c1cccnc1)n2C1CC1
InChIKey: LRKWYKZRHAROOU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.38, ALogP 2.84, HBA 5, HBD 0, PSA 64.85, QED 0.75
Compound (SMILES): Clc1ccc2nc(-c3cccnc3)n(C3CC3)c2c1
InChIKey: WJTVYTACNCPTPQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 269.74, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): FC(F)(F)c1ccc2nc(-c3cccnc3)n(C3CC3)c2c1
InChIKey: VJYLFKPIVDGHIV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 303.29, ALogP 4.45, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): N#Cc1ccc2nc(-c3cccnc3)n(C3CC3)c2c1
InChIKey: CKLZPFFVYAFXEY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 260.3, ALogP 3.3, HBA 4, HBD 0, PSA 54.5, QED 0.71
Compound (SMILES): COc1ccc2nc(-c3cccnc3)n(C3CC3)c2c1
InChIKey: LEJWCNPJFKFYLS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 265.32, ALogP 3.44, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): Fc1cc2nc(-c3cccnc3)n(C3CC3)c2cc1F
InChIKey: YOLCMHZZRNTFNX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 271.27, ALogP 3.71, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Fc1cc2nc(-c3cccnc3)n(C3CC3)c2cc1Cl
InChIKey: CTJLLLDHDLALBA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 287.73, ALogP 4.23, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): N#Cc1cc2c(cc1F)nc(-c1cccnc1)n2C1CC1
InChIKey: ZWYUFTKVUJBZNW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 278.29, ALogP 3.44, HBA 4, HBD 0, PSA 54.5, QED 0.72
Compound (SMILES): Fc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChIKey: ZCWSKWSPXNSPLS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 289.26, ALogP 3.85, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): N#Cc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChIKey: DSQMEVUTTCTUSD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 296.28, ALogP 3.58, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): COc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChIKey: CZFXFDLACGPUPW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 301.3, ALogP 3.72, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): Fc1cncc(-c2nc3cc(F)c(Cl)cc3n2C2CC2)c1
InChIKey: XYKAFLOPHZEIMS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 305.72, ALogP 4.36, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): N#Cc1cc2c(cc1F)nc(-c1cncc(F)c1)n2C1CC1
InChIKey: WDGNUPYSACPMRO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 296.28, ALogP 3.58, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChIKey: CAFMTLCLARMZDZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 329.35, ALogP 3.94, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1ccncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: WWISSKGZSZWHFY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 285.3, ALogP 4.02, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Fc1cc2nc(-c3cnccc3C(F)(F)F)n(C3CC3)c2cc1F
InChIKey: TTYLZHVHCUGXAQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 339.27, ALogP 4.73, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): Cc1c(F)cncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: WPQXLUHKXSHBCJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 303.29, ALogP 4.16, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1C
InChIKey: JLDRKITYDXTPNW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 299.32, ALogP 4.33, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): COc1c(C)cncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: QSGVJMQPMAYMHC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 315.32, ALogP 4.03, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ATYCQTCKIKMDME-JZVHMONDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 717.8, ALogP 0, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2F)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RQLFTSFUIHSJFS-JZVHMONDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 735.79, ALogP 0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UIDTXKYPXIOSNJ-JZVHMONDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 767.81, ALogP 0.88, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N1
InChIKey: VMSBCHKIZLVMCK-JZVHMONDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 717.8, ALogP 0, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): O=C(CCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2cc(=S)ss2)cc1
InChIKey: IJPVLCJPNDOZKZ-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 641.88, ALogP 10.23, HBA 5, HBD 0, PSA 26.3, QED 0.03
Compound (SMILES): COc1cc(N2CCCC2)ccc1/C=C(\C#N)C(=O)O
InChIKey: JIYZMSFJSKOOBF-XYOKQWHBSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 272.3, ALogP 2.29, HBA 4, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): COc1cc(N2CCCCC2)ccc1/C=C(\C#N)C(=O)O
InChIKey: YEDHRYWTPAZLTH-UKTHLTGXSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 (unknown origin) assessed as reduction in [14C]lactate uptake incubated for 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 286.33, ALogP 2.68, HBA 4, HBD 1, PSA 73.56, QED 0.68
Compound (SMILES): CCCNCCc1cccc2c1CC(=O)N2.Cl
InChIKey: NETCGGLKJGMCRY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 218.3, ALogP 1.72, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CCCN(CCCC(=O)OCC)CCc1cccc2c1CC(=O)N2
InChIKey: WERKEUPGJIAGPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 332.44, ALogP 2.78, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CCCN(CCCNC(=O)OC(C)(C)C)CCc1cccc2c1CC(=O)N2
InChIKey: TZNPVAAHDJDERS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 375.51, ALogP 3.35, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CCCN(CCCNC(=O)OC(C)(C)C)CCc1cccc2c1CC(=O)N2CCCNC(=O)OC(C)(C)C
InChIKey: QRCAJERBDVJCKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 532.73, ALogP 4.66, HBA 6, HBD 2, PSA 100.21, QED 0.36
Compound (SMILES): CCCCCCCCCC(=O)NCCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: SMAIYEDJNYNJCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.65, ALogP 5.08, HBA 3, HBD 2, PSA 61.44, QED 0.34
Compound (SMILES): CCCN(CCCNC(=O)CCC(=O)NCCCN(CCC)CCc1cccc2c1CC(=O)N2)CCc1cccc2c1CC(=O)N2
InChIKey: SUQMUSUDBYIFKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 632.85, ALogP 3.68, HBA 6, HBD 4, PSA 122.88, QED 0.16
Compound (SMILES): CCCN(CCCNC(=O)CCCCCCC(=O)NCCCN(CCC)CCc1cccc2c1CC(=O)N2)CCc1cccc2c1CC(=O)N2
InChIKey: AJZLEDKSUTZOOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 688.96, ALogP 5.24, HBA 6, HBD 4, PSA 122.88, QED 0.11
Compound (SMILES): CCCN(CCCNC(=O)CCCCCCCCCCC(=O)NCCCN(CCC)CCc1cccc2c1CC(=O)N2)CCc1cccc2c1CC(=O)N2
InChIKey: RWRBNIAIUBPSNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 745.07, ALogP 6.8, HBA 6, HBD 4, PSA 122.88, QED 0.07
Compound (SMILES): CCCN(CCCNC(=O)CCCCCCCCCCCCCCC(=O)NCCCN(CCC)CCc1cccc2c1CC(=O)N2)CCc1cccc2c1CC(=O)N2
InChIKey: LCNOMCCKMYRJLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 801.17, ALogP 8.36, HBA 6, HBD 4, PSA 122.88, QED 0.05
Compound (SMILES): CCCN(CCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCCCN(CCC)CCc1cccc2c1CC(=O)N2)CCc1cccc2c1CC(=O)N2
InChIKey: PZEAVQCQOCBSRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 857.28, ALogP 9.92, HBA 6, HBD 4, PSA 122.88, QED 0.05
Compound (SMILES): CCCN(CCCNC(=O)CCC(=O)O)CCc1cccc2c1CC(=O)N2
InChIKey: PGMQAYWTXDEEHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 375.47, ALogP 1.81, HBA 4, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(CCCCCCN1CCc2[nH]c4ccc(C)cc4c2C1)CC3
InChIKey: QKWIPFQYVMSHKA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins by Ellmans method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.66, ALogP 6.24, HBA 2, HBD 2, PSA 38.06, QED 0.32
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(CCCCCCCN1CCc2[nH]c4ccc(C)cc4c2C1)CC3
InChIKey: ZMZBWNJJOIXGAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins by Ellmans method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 468.69, ALogP 6.63, HBA 2, HBD 2, PSA 38.06, QED 0.28
Compound (SMILES): CN(C)CCOc1cc2ccc(OC3=CC(=O)c4cc5ccccc5cc4C3=O)cc2oc1=O
InChIKey: AAPCCFKPWCMSMT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 455.47, ALogP 4.23, HBA 7, HBD 0, PSA 86.05, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2
InChIKey: BCXYKBJATNURNF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human recombinant NOP receptor expressed in CHO cells co-expressing C-terminally modifed Gaqi5 protein by Fluo-4AM dye based calcium mobilization assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 379.46, ALogP 2.25, HBA 5, HBD 1, PSA 54.04, QED 0.89
Compound (SMILES): O.O=C(O)C(=O)O.O=C1NCN(c2ccccc2)C12CCN(C1CCOc3ccccc31)CC2
InChIKey: IXJJKUIQYYZTHO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human recombinant NOP receptor expressed in CHO cells co-expressing C-terminally modifed Gaqi5 protein by Fluo-4AM dye based calcium mobilization assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.46, ALogP 2.94, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(O)C(=O)O.O=C1NCN(c2ccccc2)C12CCN(C1CCOc3cccc(F)c31)CC2
InChIKey: PHWNUFNGYVOJOZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human recombinant NOP receptor expressed in CHO cells co-expressing C-terminally modifed Gaqi5 protein by Fluo-4AM dye based calcium mobilization assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 381.45, ALogP 3.08, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): O.O=C(O)C(=O)O.O=C1NCN(c2ccccc2)C12CCN([C@H]1CCOc3ccccc31)CC2
InChIKey: IXJJKUIQYYZTHO-TXEPZDRESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human recombinant NOP receptor expressed in CHO cells co-expressing C-terminally modifed Gaqi5 protein by Fluo-4AM dye based calcium mobilization assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 363.46, ALogP 2.94, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O.O=C(O)C(=O)O.O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCOc3ccccc31)CC2
InChIKey: IXJJKUIQYYZTHO-JQDLGSOUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human recombinant NOP receptor expressed in CHO cells co-expressing C-terminally modifed Gaqi5 protein by Fluo-4AM dye based calcium mobilization assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 363.46, ALogP 2.94, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): C[C@@]12C(=O)c3cccc(O)c3C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)NC(=O)[C@@H]31)[C@@H]2c1ccc(C(F)(F)F)cc1
InChIKey: UUXAFXWNWFPOSM-TXKLFMOSSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of human HIF1alpha-mediated transcription expressed in human U251 cells co-transfected with pGL2-TK-HRE incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 509.48, ALogP 4.44, HBA 5, HBD 2, PSA 100.54, QED 0.44
Compound (SMILES): C[C@@]12C[C@@H]3C(=CC[C@@H]4C(=O)NC(=O)[C@@H]43)[C@H](c3ccc(C(F)(F)F)cc3)[C@@H]1C(=O)c1ccccc1C2=O
InChIKey: DAOSCBLDCKMSIU-TVYFEROHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of human HIF1alpha-mediated transcription expressed in human U251 cells co-transfected with pGL2-TK-HRE incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 493.48, ALogP 4.73, HBA 4, HBD 1, PSA 80.31, QED 0.46
Compound (SMILES): Cc1cc2c(-c3cc[nH]n3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: ZMBHYPAVWVJEKY-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.39, ALogP 1.79, HBA 5, HBD 4, PSA 98.49, QED 0.59
Compound (SMILES): Cc1ncccc1-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12
InChIKey: ALKLLOKCNQICJG-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.44, ALogP 2.77, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): Cc1ccc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)cn1
InChIKey: GKGLOWUWFMKJIQ-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.44, ALogP 2.77, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: PAGDGWOISBNVEC-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.44, ALogP 2.77, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): Cc1ccncc1-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12
InChIKey: WLGPJTDIVUMABC-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.44, ALogP 2.77, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): COc1ccc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)cn1
InChIKey: HSIGBDUYPMURSV-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.44, ALogP 2.47, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): COc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: FPQQERRFPULCIK-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.44, ALogP 2.47, HBA 6, HBD 3, PSA 91.93, QED 0.66