lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3ncsc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: NSHYVINYILHRSE-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 654.76, ALogP 5.24, HBA 10, HBD 1, PSA 141.56, QED 0.19
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccoc2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: YQHWRZZKVJNNRF-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 587.65, ALogP 4.22, HBA 9, HBD 1, PSA 141.81, QED 0.29
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc3ccccc3s2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: WWHNQKFQSNLMJV-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 653.78, ALogP 5.84, HBA 9, HBD 1, PSA 128.67, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(C#N)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CVVHOHJSDOXQHD-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 622.7, ALogP 4.5, HBA 9, HBD 1, PSA 152.46, QED 0.27
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LPFCTHKQDJQMKZ-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 642.68, ALogP 4.54, HBA 10, HBD 1, PSA 171.81, QED 0.15
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(N)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LMQCATAQOPHFKU-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 612.7, ALogP 4.21, HBA 9, HBD 2, PSA 154.69, QED 0.21
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccnc(C)n2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: ZUAARVAWKRMMKW-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 613.69, ALogP 3.73, HBA 10, HBD 1, PSA 154.45, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccncn2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: PFMLCVXNUAYRKJ-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 599.66, ALogP 3.42, HBA 10, HBD 1, PSA 154.45, QED 0.23
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(F)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CQAQXBDVMQFNRY-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 615.68, ALogP 4.77, HBA 8, HBD 1, PSA 128.67, QED 0.27
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(Br)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LWGMZHQYPYIDNE-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 676.58, ALogP 5.39, HBA 8, HBD 1, PSA 128.67, QED 0.24
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: AOMAGJKZRYWVSR-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 666.58, ALogP 5.93, HBA 8, HBD 1, PSA 128.67, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: WRDLOSBDTWAIDW-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 666.58, ALogP 5.93, HBA 8, HBD 1, PSA 128.67, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CJWQEWHQGBRSST-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 657.74, ALogP 4.64, HBA 10, HBD 1, PSA 147.13, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1Cl
InChIKey: CPKXFLMGGNEACL-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 662.16, ALogP 5.29, HBA 9, HBD 1, PSA 137.9, QED 0.23
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: DMOKFCLZFJWEED-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 733.68, ALogP 6.67, HBA 8, HBD 1, PSA 128.67, QED 0.15
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: FYVSRKUXYNCOSD-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 744.58, ALogP 6.41, HBA 8, HBD 1, PSA 128.67, QED 0.2
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)c1
InChIKey: IHLNTALYMUYCDD-URLMMPGGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 713.76, ALogP 4.2, HBA 12, HBD 1, PSA 181.27, QED 0.18
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4CCC[C@]35C)[C@@H]1CCC2=O
InChIKey: RHKHISPXHVJNPF-BEEALFCHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human MCF-7aro cells using [1beta-3H] androstenedione as substrate incubated for 1 hrs
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 288.43, ALogP 4.12, HBA 2, HBD 0, PSA 29.6, QED 0.63
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2cccc(Br)c12
InChIKey: OKWGZHUSGHQEKM-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 2013 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2cc(Br)ccc12
InChIKey: DLMWCHNLJCOUQC-NYYWCZLTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 3883 nM (pChEMBL 5.409999847412109)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2c(Br)cccc12
InChIKey: HKHSOMJOSUNVTP-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: GBAMAYLRKACPQW-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human recombinant 5HT1D receptor expressed in HEKT cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: WNMPRXNFNSOTPV-LFYBBSHMSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells
Measurement: Ki = 6178 nM (pChEMBL 5.210000038146973)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1C
InChIKey: LKVQIMAPGZMTJI-LFYBBSHMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 2275 nM (pChEMBL 5.639999866485596)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: VSPGPYWFKMQZFL-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5HT1E receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: IQJBDRJDMXGXFH-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: MDTKNEDEHYXCRY-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5HT1E receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: ORMRVPRSUUACQQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: ZBFOHUZFNZHQKR-QYRFSWOLSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 9118 nM (pChEMBL 5.039999961853027)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1C
InChIKey: VYHAVOQJOITAEQ-QYRFSWOLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: QARBEZKONJGYPQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human recombinant 5HT1B receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: YMTLETVSDCPFQG-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 682.58, ALogP 5.64, HBA 9, HBD 2, PSA 148.9, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(OC)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CBABDOYFTDRWNT-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 696.6, ALogP 5.94, HBA 9, HBD 1, PSA 137.9, QED 0.2
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(NC(C)=O)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CSKDOWWZNUPFPY-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 723.63, ALogP 5.89, HBA 9, HBD 2, PSA 157.77, QED 0.19
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)OCC3)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: XVYQOOROULYEBB-XTEPFMGCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 684.72, ALogP 4.47, HBA 11, HBD 1, PSA 181.04, QED 0.14
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(N)c3c(c2)CCO3)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: WVCPOAYYULCRGI-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 654.74, ALogP 4.14, HBA 10, HBD 2, PSA 163.92, QED 0.2
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3nc(C)sc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: DZWSEINJZXOIKL-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 668.79, ALogP 5.55, HBA 10, HBD 1, PSA 141.56, QED 0.18
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: LPGBXHWIQNZEJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFAR4 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: EC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21
InChIKey: JQOIRTDBHMDWMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 277.33, ALogP 2.39, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(N)c2)c2c(N)ncnc21
InChIKey: XYHJHIRTHHPPSJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET by commercial radiometric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 292.35, ALogP 1.97, HBA 6, HBD 2, PSA 95.64, QED 0.53
Compound (SMILES): CC1CNC(Nc2c(Cl)cccc2Cl)=N1
InChIKey: ITKQNORKNISIMB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821001 from human alpha2B adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 244.13, ALogP 2.75, HBA 3, HBD 2, PSA 36.42, QED 0.8
Compound (SMILES): CC1COC(NC(C2CC2)C2CC2)=N1
InChIKey: PNHRXBTZWMJDSC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821001 from human alpha2B adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 194.28, ALogP 1.54, HBA 3, HBD 1, PSA 33.62, QED 0.74
Compound (SMILES): Clc1ccccc1NC1=NCCC1
InChIKey: DADXHMUZIXRGOH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821001 from human alpha2A adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 194.66, ALogP 2.94, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): CC1CCC(Nc2ccccc2Cl)=N1
InChIKey: HPOVQRXZQJTUKW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821001 from human alpha2A adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 208.69, ALogP 3.33, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CC1CCC(Nc2ccc(I)cc2Cl)=N1
InChIKey: KLIBTBNNCGHLPY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821001 from human alpha2A adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 334.59, ALogP 3.94, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): O=C1CCCN1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: SMPASDOYQWYKNS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 342.37, ALogP 1.98, HBA 4, HBD 2, PSA 78.09, QED 0.89
Compound (SMILES): O=C1CCCC(=O)N1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: ZTEIOXSOBDGCKR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 370.38, ALogP 1.9, HBA 5, HBD 2, PSA 95.16, QED 0.8
Compound (SMILES): CCNC(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: LKMJEBNXTOUPSB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 330.36, ALogP 1.61, HBA 4, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2cccc(Br)c12
InChIKey: OWKUHSXPAXOZJT-WTKPLQERSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor
Measurement: Ki = 2359 nM (pChEMBL 5.630000114440918)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2ccc(Br)cc12
InChIKey: UGCNHZMCZNNQJD-KMKOMSMNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 4348 nM (pChEMBL 5.360000133514404)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2cc(Br)ccc12
InChIKey: XNMORAWFBVIOKI-KMKOMSMNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 2714 nM (pChEMBL 5.570000171661377)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2c(Br)cccc12
InChIKey: PRDHTEKZODWHBE-WTKPLQERSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor
Measurement: Ki = 2214 nM (pChEMBL 5.659999847412109)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: FWPUCXQAXCIWEF-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor
Measurement: Ki = 1063 nM (pChEMBL 5.96999979019165)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1
InChIKey: RCQBUYJQQICCBG-WCIBSUBMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor
Measurement: Ki = 3799 nM (pChEMBL 5.420000076293945)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1
InChIKey: JYTWRSZMGHDDQX-WCIBSUBMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor
Measurement: Ki = 5308 nM (pChEMBL 5.28000020980835)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3c(Br)cccc23)N1
InChIKey: YOVROXKEMRXXSQ-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor
Measurement: Ki = 2345 nM (pChEMBL 5.630000114440918)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3ccccc23)N1
InChIKey: CZWRMNRSJXHJBY-WDZFZDKYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor
Measurement: Ki = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 240.27, ALogP 1.21, HBA 2, HBD 3, PSA 69.28, QED 0.66
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: VRBLZQPTWBRDKL-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1
InChIKey: DUQKAXNRVJCRQH-WCIBSUBMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1
InChIKey: FKXJNNCUZKOHOR-WCIBSUBMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor
Measurement: Ki = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3c(Br)cccc23)N1
InChIKey: SPRYLBSGZYATLJ-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: KJOHCQSXVVYRRQ-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 670.76, ALogP 4.53, HBA 10, HBD 2, PSA 161.53, QED 0.19
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3c(c2)CC(=O)N3)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: RWFBMHNBAMPIPF-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 652.72, ALogP 4.12, HBA 9, HBD 2, PSA 157.77, QED 0.26
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: FARQDTSDVSJAOX-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 654.69, ALogP 4.06, HBA 10, HBD 2, PSA 174.67, QED 0.2
Compound (SMILES): COc1ccc(OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC
InChIKey: PAMVMJSNABFWBS-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.42, ALogP 4.18, HBA 7, HBD 0, PSA 91.37, QED 0.36
Compound (SMILES): COc1ccc(OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3ncsc3c2)cc1OC
InChIKey: WMMCUKFDSUJWAI-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.6, ALogP 3.48, HBA 9, HBD 0, PSA 104.26, QED 0.32
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ADLLKNAAZFQEMZ-AJQTZOPKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 721.7, ALogP 6.18, HBA 9, HBD 0, PSA 103.84, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3ncsc3c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: QKDZJZHCHCZGHQ-AJQTZOPKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.89, ALogP 5.49, HBA 11, HBD 0, PSA 116.73, QED 0.16
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: TVGYPBVOGSTTOF-IOWSJCHKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 737.7, ALogP 5.89, HBA 10, HBD 1, PSA 124.07, QED 0.2
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(OC)c(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: BVYPZDSPCLXTHT-AJQTZOPKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 751.73, ALogP 6.19, HBA 10, HBD 0, PSA 113.07, QED 0.17
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: CIMJLQGRAXAYIF-IOWSJCHKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 725.89, ALogP 4.78, HBA 11, HBD 1, PSA 136.7, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(NC(C)=O)c(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZSNBYQQLJAZHBE-JHOUSYSJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 778.75, ALogP 6.14, HBA 10, HBD 1, PSA 132.94, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: DAABNKPFDRROJM-FTJBHMTQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 681.59, ALogP 5.21, HBA 8, HBD 3, PSA 151.7, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: UFLOQXIINNHYDC-RSXGOPAZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 669.78, ALogP 4.1, HBA 9, HBD 3, PSA 164.33, QED 0.19
Compound (SMILES): O=C(OC(CCCc1cccnc1)CCCc1cccnc1)[C@@H]1CCCCN1S(=O)(=O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: FRPMNTASMHQFOR-MHZLTWQESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 606.57, ALogP 5.99, HBA 7, HBD 1, PSA 109.69, QED 0.25
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: VIZXNSFCDSYIGJ-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 569.65, ALogP 4.38, HBA 8, HBD 1, PSA 128.67, QED 0.26
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CC=CC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: KEGHLZHAGBOBCV-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 581.66, ALogP 4.55, HBA 8, HBD 1, PSA 128.67, QED 0.19
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCSC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: CKHWCFUUZSXPEA-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 601.72, ALogP 4.33, HBA 9, HBD 1, PSA 128.67, QED 0.25
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)NC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: UCFFPJZREKYCAH-BBMPLOMVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.69, ALogP 4.34, HBA 7, HBD 2, PSA 131.47, QED 0.31
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC
InChIKey: DGIKCCUODZNIOZ-JTQLQIEISA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.34, ALogP 1.55, HBA 4, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN
InChIKey: BUPRVECGWBHCQV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 411.46, ALogP 3.61, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCC(C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: SESMVBDEQODYAX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 569.71, ALogP 6.73, HBA 6, HBD 2, PSA 101.38, QED 0.19
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCNCC1
InChIKey: ZHYVGDBBFIUWNS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 371.42, ALogP 0.9, HBA 5, HBD 3, PSA 90.12, QED 0.75
Compound (SMILES): NC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: OIRXEJBGBNMAEY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 385.44, ALogP 1.42, HBA 5, HBD 3, PSA 104.11, QED 0.74
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: NSQHXNPYNJLNJA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 439.49, ALogP 1.55, HBA 5, HBD 2, PSA 98.4, QED 0.75
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: QURUROQCFCSSBS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 413.45, ALogP 1.16, HBA 5, HBD 2, PSA 98.4, QED 0.79
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: KPICWBKXUKUCNP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 442.5, ALogP 1.3, HBA 5, HBD 2, PSA 101.64, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: KSLDOSRWFBDYRY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 449.51, ALogP 0.58, HBA 6, HBD 2, PSA 115.47, QED 0.71
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2cccnc2)CC1
InChIKey: GCRQDGOVBJEVCT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 448.5, ALogP 2.22, HBA 6, HBD 2, PSA 94.22, QED 0.64
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccccn2)CC1
InChIKey: MRVGWOBRIRYOAG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 448.5, ALogP 2.22, HBA 6, HBD 2, PSA 94.22, QED 0.64
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ncccn2)CC1
InChIKey: ZSUOWOIPJBDJFM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 449.49, ALogP 1.61, HBA 7, HBD 2, PSA 107.11, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)CN1)N1CCSC1
InChIKey: JWKZKADFQDTDIU-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using Gly-Pro-MCA as substrate after 30 mins by fluorometry
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 465.55, ALogP 2.64, HBA 6, HBD 1, PSA 51.71, QED 0.75
Compound (SMILES): O=c1[nH]n(-c2ccccc2)c2ncccc12
InChIKey: LQAKRSXPUIKTEV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 211.22, ALogP 1.71, HBA 3, HBD 1, PSA 50.68, QED 0.67
Compound (SMILES): COCCNc1ncnc2ccccc12
InChIKey: WKUSZUMHMJWPPR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 203.24, ALogP 1.69, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CNc1nc2ccc(NC(C)=O)cc2s1
InChIKey: YPYAGNMJHWIZMQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 221.29, ALogP 2.3, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): Cc1nc2ccc(NC(=O)CCC(=O)O)cc2s1
InChIKey: DNTIJCDTDDGTKN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 264.31, ALogP 2.41, HBA 4, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): CCCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1
InChIKey: WXPAWXCZGXNAFZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 324.43, ALogP 3.6, HBA 5, HBD 2, PSA 79.29, QED 0.76