lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(CC2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)cc1
InChIKey: OLCHJCXINICUTI-HMZVSMPESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Sprague-Dawley rat brain alpha4beta2 nAChR after 4 hrs by liquid scintillation counting analysis
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 292.38, ALogP 3.62, HBA 3, HBD 1, PSA 45.48, QED 0.94
Compound (SMILES): Nc1ccc(CC2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)cc1
InChIKey: OSXVPYQOIYICJC-NAVMLSPISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Sprague-Dawley rat brain alpha4beta2 nAChR after 4 hrs by liquid scintillation counting analysis
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 291.4, ALogP 3.49, HBA 3, HBD 1, PSA 51.27, QED 0.88
Compound (SMILES): CN(C)C(=O)OCC[N+](C)(C)C
InChIKey: SYTFEYDNYKQRMV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 175.25, ALogP 0.39, HBA 2, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CN(C)CCOC(=O)N(C)C
InChIKey: CKFCYMDUKBIIHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 160.22, ALogP 0.25, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCn2cc(CCC(=O)Nc3ccc(F)cc3)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: ASMQIFOKIGUNAC-ZXYZSCNASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to soluble truncated human recombinant 6His-tagged alpha5beta1 and integrins were expressed in HEK293T cells after 2 hrs by competition ELISA-like assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 820.88, ALogP -0.79, HBA 11, HBD 10, PSA 304.51, QED 0.05
Compound (SMILES): O=c1[nH]ccc(-c2ccc(F)cc2)c1O
InChIKey: GXDOWNQTKLTXEW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.19, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): O=c1[nH]cc(-c2ccc(F)cc2)cc1O
InChIKey: QERVZZFDZPKURK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 205.19, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2)ccc1O
InChIKey: OJABDQKOFXSSLP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 205.19, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCn2cc(CCC(=O)Nc3ccc(F)cc3)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: ASMQIFOKIGUNAC-ZXYZSCNASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to soluble truncated human recombinant Fc-tagged alphaVbeta3 and integrins were expressed in HEK293T cells after 2 hrs by competition ELISA-like assay
Measurement: IC50 = 10.62 nM (pChEMBL 7.96999979019165)
Descriptors: MW 820.88, ALogP -0.79, HBA 11, HBD 10, PSA 304.51, QED 0.05
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6854 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): O=c1[nH]cc(-c2ccc(F)cc2)cc1O
InChIKey: QERVZZFDZPKURK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Binding affinity to ERCC1-XPF (unknown origin) by SPR assay
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 205.19, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): CN(C)C[C@H]1CN(C)C(=O)O1
InChIKey: SXGAHCLWFLASQB-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 158.2, ALogP 0, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CN(C)C[C@@H]1CN(C)C(=O)O1
InChIKey: SXGAHCLWFLASQB-ZCFIWIBFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 158.2, ALogP 0, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CN1C[C@@H](C[N+](C)(C)C)OC1=O
InChIKey: HPBPYAVNZRYWLD-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 173.24, ALogP 0.14, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN1C[C@H](C[N+](C)(C)C)OC1=O
InChIKey: HPBPYAVNZRYWLD-SSDOTTSWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 173.24, ALogP 0.14, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN(C)C[C@@H]1CNC(=O)O1
InChIKey: LIUNIAJFCDDQCI-YFKPBYRVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 144.17, ALogP -0.34, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CN(C)C[C@H]1CNC(=O)O1
InChIKey: LIUNIAJFCDDQCI-RXMQYKEDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 144.17, ALogP -0.34, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): C[N+](C)(C)C[C@@H]1CNC(=O)O1
InChIKey: OKUHBVWVMMKCTK-LURJTMIESA-O
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 159.21, ALogP -0.2, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): C[N+](C)(C)C[C@H]1CNC(=O)O1
InChIKey: OKUHBVWVMMKCTK-ZCFIWIBFSA-O
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 159.21, ALogP -0.2, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CN1CCC[C@H]1COC(N)=O
InChIKey: JWNZFAVZLHKVEZ-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 158.2, ALogP 0.18, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): C[N+]1(C)CCC[C@H]1COC(N)=O
InChIKey: KOSPIGBSYQUASP-ZETCQYMHSA-O
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 173.24, ALogP 0.32, HBA 2, HBD 1, PSA 52.32, QED 0.61
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COC(=O)N1
InChIKey: UCARHSNNRIEHFG-BQBZGAKWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN1CCC[C@H]1[C@H]1COC(=O)N1
InChIKey: UCARHSNNRIEHFG-RQJHMYQMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6854 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6854 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6854 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6854 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): C[C@@]12CC[C@@H](C[C@H](c3cn4c(-c5ccc(-c6ncc[nH]6)nc5)cnc4c(N)n3)C1)N2C(=O)CO
InChIKey: XSNKMPPKXVYLQO-CCHLGUQTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.53, ALogP 2.38, HBA 8, HBD 3, PSA 138.32, QED 0.43
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: VHNSVCKCMBYGSB-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 179.26, ALogP 1.21, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): O=C(c1ccco1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: NZYPTMVAFUKKKD-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 205.26, ALogP 1.71, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COC(=O)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: FHIJCASAUMRSAS-WHUPJOBBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 169.22, ALogP 0.4, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): CNC(=O)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: ZBCPFWOYXGGVNU-WHUPJOBBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 168.24, ALogP -0.02, HBA 2, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: VHNSVCKCMBYGSB-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 179.26, ALogP 1.21, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): O=C(c1ccco1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: NZYPTMVAFUKKKD-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 205.26, ALogP 1.71, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COC(=O)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: FHIJCASAUMRSAS-WHUPJOBBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 169.22, ALogP 0.4, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): Cl.Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: TWNOICNTTFKOHQ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 expressed in baculovirus infected Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate and trypsin addition and further incubated for 60 mins
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C2CC3CN(C2)CC31
InChIKey: MRKYTIJPEALHEE-YFCKSMKJSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]GR65630 from 5HT3 receptor in brain cortex from Wistar rat
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: VHNSVCKCMBYGSB-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 179.26, ALogP 1.21, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): O=C(c1ccco1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: NZYPTMVAFUKKKD-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 205.26, ALogP 1.71, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COC(=O)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: FHIJCASAUMRSAS-WHUPJOBBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 169.22, ALogP 0.4, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: VHNSVCKCMBYGSB-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 179.26, ALogP 1.21, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): O=C(c1ccco1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: NZYPTMVAFUKKKD-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 205.26, ALogP 1.71, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COC(=O)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: FHIJCASAUMRSAS-WHUPJOBBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 169.22, ALogP 0.4, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 416.87, ALogP 4.48, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 416.87, ALogP 4.48, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 416.87, ALogP 4.48, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3KCalpha/PIK3R1 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.87, ALogP 4.48, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3KCbeta/PIK3R1 (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 416.87, ALogP 4.48, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3KCdelta/PIK3R1 (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 416.87, ALogP 4.48, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.87, ALogP 4.48, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.87, ALogP 4.48, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F
InChIKey: ASUGUQWIHMTFJL-QGZVFWFLSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as inhibition of IL-15-induced STAT-5 phosphorylation preincubated for 45 mins followed by IL-15 addition measured after 15 mins by FACS analysis
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 392.39, ALogP 3.28, HBA 5, HBD 3, PSA 95.59, QED 0.6
Compound (SMILES): C[C@@]12CC[C@@H](C[C@H](c3cn4c(-c5ccc(-c6ncc[nH]6)nc5)cnc4c(N)n3)C1)N2C(=O)CO
InChIKey: XSNKMPPKXVYLQO-CCHLGUQTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.53, ALogP 2.38, HBA 8, HBD 3, PSA 138.32, QED 0.43
Compound (SMILES): COc1ccc(C(=O)CC2(O)C(=O)Nc3c(OC)ccc(OC)c32)cc1
InChIKey: FYMRVVQYPVXIDA-UHFFFAOYSA-N
Target: Friend leukemia integration 1 transcription factor (Proto-oncogene Fli-1)/RNA-binding protein EWS (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q01844
Assay: Inhibition of transcriptional activity of full-length EWS-FLI1 (unknown origin) expressed in COS7 cells by NR0B1-luciferase reporter gene assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 357.36, ALogP 2.13, HBA 6, HBD 2, PSA 94.09, QED 0.77
Compound (SMILES): CSc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
InChIKey: VCSLPGDBORAHDP-UHFFFAOYSA-N
Target: Friend leukemia integration 1 transcription factor (Proto-oncogene Fli-1)/RNA-binding protein EWS (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q01844
Assay: Inhibition of transcriptional activity of full-length EWS-FLI1 (unknown origin) expressed in COS7 cells by NR0B1-luciferase reporter gene assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.27, ALogP 4.13, HBA 4, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CNc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
InChIKey: NFHWBZUYHNSKBC-UHFFFAOYSA-N
Target: Friend leukemia integration 1 transcription factor (Proto-oncogene Fli-1)/RNA-binding protein EWS (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q01844
Assay: Inhibition of transcriptional activity of full-length EWS-FLI1 (unknown origin) expressed in COS7 cells by NR0B1-luciferase reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 365.22, ALogP 3.45, HBA 4, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): CN(C)c1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
InChIKey: VOCLXCQELMHFCI-UHFFFAOYSA-N
Target: Friend leukemia integration 1 transcription factor (Proto-oncogene Fli-1)/RNA-binding protein EWS (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q01844
Assay: Inhibition of transcriptional activity of full-length EWS-FLI1 (unknown origin) expressed in COS7 cells by NR0B1-luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.24, ALogP 3.47, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): CN(C(=O)CCCCCNC(=O)CCCC[C@H]1SCC2NC(=O)NC21)c1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
InChIKey: BNRAAOGEEJZWFD-SPHXDRBSSA-N
Target: Friend leukemia integration 1 transcription factor (Proto-oncogene Fli-1)/RNA-binding protein EWS (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q01844
Assay: Binding affinity to purified recombinant EWS-FLI1 (unknown origin) after 1 hr by colorimetric phosphatase assay
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 704.68, ALogP 4.77, HBA 7, HBD 5, PSA 156.94, QED 0.1
Compound (SMILES): O=C(O)c1cc(C(=O)c2ccccc2)n2ccccc12
InChIKey: GWZQCYQFUWYDIG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 265.27, ALogP 2.87, HBA 3, HBD 1, PSA 58.78, QED 0.74
Compound (SMILES): O=C(O)c1cc(C(=O)c2ccc(Cl)cc2)n2ccccc12
InChIKey: MQJXRXFPXFVIOL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 299.71, ALogP 3.52, HBA 3, HBD 1, PSA 58.78, QED 0.75
Compound (SMILES): O=C(O)c1cc(C(=O)c2ccc(Br)cc2)n2ccccc12
InChIKey: BSUFBBVCMRAQDK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 344.16, ALogP 3.63, HBA 3, HBD 1, PSA 58.78, QED 0.74
Compound (SMILES): Cc1cccc2c(C(=O)O)cc(C(=O)c3ccc(Cl)cc3)n12
InChIKey: ANIJCODZGXDFJA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 313.74, ALogP 3.83, HBA 3, HBD 1, PSA 58.78, QED 0.75
Compound (SMILES): Cc1cccc2c(C(=O)O)cc(C(=O)c3ccc(Br)cc3)n12
InChIKey: HODBEEJOHKGJGI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 358.19, ALogP 3.94, HBA 3, HBD 1, PSA 58.78, QED 0.72
Compound (SMILES): Cc1ccn2c(C(=O)c3ccccc3)cc(C(=O)O)c2c1
InChIKey: NCOJHQWVEYIBFY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 279.3, ALogP 3.18, HBA 3, HBD 1, PSA 58.78, QED 0.75
Compound (SMILES): C#CCNC(=O)c1cc(C(=O)c2ccccc2)n2ccccc12
InChIKey: XYIXAYZRODGJNH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 302.33, ALogP 2.53, HBA 3, HBD 1, PSA 50.58, QED 0.59
Compound (SMILES): C#CCNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ccccc12
InChIKey: PZIBGEDQFBLDIC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 336.78, ALogP 3.19, HBA 3, HBD 1, PSA 50.58, QED 0.59
Compound (SMILES): C#CCNC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ccccc12
InChIKey: SBVXZSHFMCCSAS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.58, QED 0.56
Compound (SMILES): C#CCNC(=O)c1cc(C(=O)c2ccccc2)n2c(C)cccc12
InChIKey: UYCHPEHYZRXZBM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 316.36, ALogP 2.84, HBA 3, HBD 1, PSA 50.58, QED 0.59
Compound (SMILES): C#CCNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(C)cccc12
InChIKey: RPLQRYPCSHTXPG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 350.81, ALogP 3.5, HBA 3, HBD 1, PSA 50.58, QED 0.58
Compound (SMILES): C#CCNC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c(C)cccc12
InChIKey: GGVXLBJAMQIBGF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 395.26, ALogP 3.6, HBA 3, HBD 1, PSA 50.58, QED 0.54
Compound (SMILES): C#CCNC(=O)c1cc(C(=O)c2ccccc2)n2ccc(C)cc12
InChIKey: XFMOTJCJYLQUTR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 316.36, ALogP 2.84, HBA 3, HBD 1, PSA 50.58, QED 0.59
Compound (SMILES): C#CCOC(=O)c1cc(C(=O)c2ccccc2)n2ccccc12
InChIKey: PPHTUXPBIGXVAM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 303.32, ALogP 2.96, HBA 4, HBD 0, PSA 47.78, QED 0.42
Compound (SMILES): C#CCOC(=O)c1cc(C(=O)c2ccccc2)n2c(C)cccc12
InChIKey: RQONTDPFYDPMDS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 317.34, ALogP 3.27, HBA 4, HBD 0, PSA 47.78, QED 0.42
Compound (SMILES): C#CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(C)cccc12
InChIKey: SMVXRLUVFPAKFW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 351.79, ALogP 3.92, HBA 4, HBD 0, PSA 47.78, QED 0.41
Compound (SMILES): C#CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c(C)cccc12
InChIKey: GHIYZOAWPOFIFT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 396.24, ALogP 4.03, HBA 4, HBD 0, PSA 47.78, QED 0.38
Compound (SMILES): C#CCCOC(=O)c1cc(C(=O)c2ccccc2)n2c(C)cccc12
InChIKey: WZHFRHWIDPTFLO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 331.37, ALogP 3.66, HBA 4, HBD 0, PSA 47.78, QED 0.31
Compound (SMILES): C#CCCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(C)cccc12
InChIKey: CIBJNRBEWIVMCT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 365.82, ALogP 4.31, HBA 4, HBD 0, PSA 47.78, QED 0.29
Compound (SMILES): C#CCCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c(C)cccc12
InChIKey: WSYJULVMQZWCGY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.27, ALogP 4.42, HBA 4, HBD 0, PSA 47.78, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)c1
InChIKey: WPGIFTVVEKGIGJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 550.53, ALogP 5.86, HBA 6, HBD 0, PSA 79.93, QED 0.29
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccc(Oc3ccccc3)cc2)n(Cc2ccc(F)cc2F)c1=O
InChIKey: SWBBNSPWRVCYAE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 482.41, ALogP 6.52, HBA 4, HBD 0, PSA 55.02, QED 0.3
Compound (SMILES): Cc1cc(CC(=O)O)ccc1-c1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(F)cc2F)s1
InChIKey: WZMZHHPXANSLBG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 544.5, ALogP 6.4, HBA 5, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(F)cc3F)s2)c1
InChIKey: KMTFPMRUPSWRTQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.5, ALogP 6.03, HBA 5, HBD 0, PSA 51.96, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIKey: DIRKHQVAVLSYMA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.94, ALogP 6.34, HBA 5, HBD 0, PSA 51.96, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3C(F)(F)F)s2)c1
InChIKey: XQWURCYLMCTAFE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.49, ALogP 6.71, HBA 5, HBD 0, PSA 51.96, QED 0.28
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIKey: STNGIHCHDLCYEV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)c2)c1
InChIKey: VOOZJAGZCXOELE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): COC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIKey: ZXTOKWKHXXGVMT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 472.98, ALogP 5.11, HBA 7, HBD 0, PSA 78.26, QED 0.38
Compound (SMILES): CC(C)(O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIKey: SALZQMSOIKCKNM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 473.02, ALogP 5.55, HBA 6, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(F)(F)F)nc3-c3ccccc3Cl)cc2)c1
InChIKey: IWVRHURFJVBGSF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2Cl)n1
InChIKey: JDYKELQKNHNOIN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 466.99, ALogP 5.49, HBA 5, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2c(Cl)cccc2Cl)n1
InChIKey: LZUBEQUFSVAVEB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 501.44, ALogP 6.14, HBA 5, HBD 1, PSA 72.19, QED 0.36
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2C(F)(F)F)n1
InChIKey: LYVSLMPYMYETMJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 514.57, ALogP 5.78, HBA 5, HBD 1, PSA 72.19, QED 0.35
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2Cl)n1
InChIKey: MVEYCHUAHRZQOD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 481.02, ALogP 5.41, HBA 5, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)c1
InChIKey: WPGIFTVVEKGIGJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 550.53, ALogP 5.86, HBA 6, HBD 0, PSA 79.93, QED 0.29
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccc(Oc3ccccc3)cc2)n(Cc2ccc(F)cc2F)c1=O
InChIKey: SWBBNSPWRVCYAE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 482.41, ALogP 6.52, HBA 4, HBD 0, PSA 55.02, QED 0.3
Compound (SMILES): Cc1cc(CC(=O)O)ccc1-c1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(F)cc2F)s1
InChIKey: WZMZHHPXANSLBG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 544.5, ALogP 6.4, HBA 5, HBD 1, PSA 83.09, QED 0.29