lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1.Cl
InChIKey: JKWWXGQYJKTLCV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 298.36, ALogP 3.5, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: QAOMITDWHWWIST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): CC[N+](CC)(CC)Cc1ccc(Cl)nc1.[Cl-]
InChIKey: BMVXOHWERKNAIV-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 227.76, ALogP 3.11, HBA 1, HBD 0, PSA 12.89, QED 0.56
Compound (SMILES): Cl.O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: HSEQUIRZHDYOIX-ZOWNYOTGSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor from rat brain homogenates
Measurement: Ki = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@H](O)[C@H]2O
InChIKey: CXPGXICNBPAFLM-NTZOAZHJSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 411.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@H]2O
InChIKey: CXPGXICNBPAFLM-DOQJBZNFSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 165.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: FAAMYLDTDPTTJM-HCZGCVOOSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@H](O)[C@@H]2O
InChIKey: CXPGXICNBPAFLM-KYWHEZRXSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: FAAMYLDTDPTTJM-DNFJNHEJSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 6.56 nM (pChEMBL 8.180000305175781)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): CC[N+](CC)(CC)Cc1ccc(Cl)nc1.[Cl-]
InChIKey: BMVXOHWERKNAIV-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 227.76, ALogP 3.11, HBA 1, HBD 0, PSA 12.89, QED 0.56
Compound (SMILES): Cl.O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: HSEQUIRZHDYOIX-ZOWNYOTGSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Functional antagonism of rat 5-hydroxytryptamine 3 receptor in cell-based FLIPR assay
Measurement: IC50 = 4541 nM (pChEMBL 5.340000152587891)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIKey: QZNGTGMIDAWLPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin E/CDK2
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.38, ALogP 2.9, HBA 6, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: XSQMYBFFYPTMFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin E/CDK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1cc(C(=O)O)cs1)C[C@H]2c1ccc(C#N)cc1.Cl
InChIKey: XFDAXKUBEKTHGO-UVDUPURASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 555.44, ALogP 5.06, HBA 6, HBD 1, PSA 104.95, QED 0.44
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIKey: QZNGTGMIDAWLPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin E/CDK2
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.38, ALogP 2.9, HBA 6, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: XSQMYBFFYPTMFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin E/CDK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): COc1ccc(CN2C[C@H]3CCC(=O)[C@@H]2CN3CC=C(C)C)cc1
InChIKey: VLDNLNSJMNNQDZ-MJGOQNOKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 opioid receptor in guinea pig brain by solid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 328.46, ALogP 2.88, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COc1ccc(CN2C[C@@H]3CCC(=O)[C@H]2CN3Cc2ccccc2)cc1
InChIKey: TZVJOPQQTYXFME-PZJWPPBQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 opioid receptor in guinea pig brain by solid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 350.46, ALogP 3.11, HBA 4, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccc(CN2C[C@H]3CCC(=O)[C@@H]2CN3Cc2ccccc2)cc1
InChIKey: TZVJOPQQTYXFME-CTNGQTDRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 opioid receptor in guinea pig brain by solid scintillation counting
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 350.46, ALogP 3.11, HBA 4, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccc(CN2C[C@@H]3CCC(=O)[C@H]2CN3c2ccccc2)cc1
InChIKey: FFDBZTYACFNAGN-AZUAARDMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 opioid receptor in guinea pig brain by solid scintillation counting
Measurement: Ki = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.44, ALogP 3.12, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COC(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIKey: BYHCCXQYMAZSPI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 368.41, ALogP 3.75, HBA 7, HBD 0, PSA 74.45, QED 0.5
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1Cl
InChIKey: APGBAJRVDDZEKF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 374.85, ALogP 4.63, HBA 6, HBD 0, PSA 57.38, QED 0.61
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C#N
InChIKey: UGORXYALTBFHDY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 365.41, ALogP 3.84, HBA 7, HBD 0, PSA 81.17, QED 0.64
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C(F)(F)F
InChIKey: MCTMGXPONZXFHT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 408.4, ALogP 4.99, HBA 6, HBD 0, PSA 57.38, QED 0.55
Compound (SMILES): Fc1cccc(CCc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIKey: DKEWCPHMTAKKMQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 310.33, ALogP 3.6, HBA 4, HBD 0, PSA 48.15, QED 0.74
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: LHSBZAWDPSTOEY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 473.49, ALogP 1.68, HBA 8, HBD 4, PSA 186.72, QED 0.25
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc2cn[nH]c2c1
InChIKey: NRHNTNMBNZODJZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.05, ALogP 5.13, HBA 3, HBD 3, PSA 95.08, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1C(F)(F)F
InChIKey: PUOVAVKOOOIDSE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 474.45, ALogP 5.21, HBA 6, HBD 1, PSA 85.59, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: XUOCMKDBZQTIBX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 474.45, ALogP 5.21, HBA 6, HBD 1, PSA 85.59, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: SXDHKEYDGSJZTF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 474.45, ALogP 5.21, HBA 6, HBD 1, PSA 85.59, QED 0.38
Compound (SMILES): CCOc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: BMKZCNAGGQRCQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 1845 nM (pChEMBL 5.730000019073486)
Descriptors: MW 450.5, ALogP 4.59, HBA 7, HBD 1, PSA 94.82, QED 0.39
Compound (SMILES): Nc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIKey: LXFNZWVXJCVKEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.46, ALogP 3.77, HBA 7, HBD 2, PSA 111.61, QED 0.42
Compound (SMILES): Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: MYSWGJASKRUDKS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 302.34, ALogP 2.52, HBA 6, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): CC(C)(C)c1cccc(-c2ccncc2)c1
InChIKey: CSCMSZFLESQTRZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 211.31, ALogP 4.05, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): CC(C)(C)c1ccccc1-c1ccncc1
InChIKey: FNWLEBXRXATOOU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 211.31, ALogP 4.05, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-c2cccnc2)cc1
InChIKey: BCGBOFILICBKLF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 211.31, ALogP 4.05, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-c2ccccn2)cc1
InChIKey: RHXQSMVSBYAGQV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 211.31, ALogP 4.05, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: HHOGBTJTEXAETC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 235.33, ALogP 4.52, HBA 1, HBD 0, PSA 23.79, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NHEWFAFOFOSWGG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 247.22, ALogP 4.24, HBA 1, HBD 0, PSA 23.79, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: GGTNFQNNBXFPBX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 265.21, ALogP 4.38, HBA 1, HBD 0, PSA 23.79, QED 0.7
Compound (SMILES): Oc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: CBQJPHRDVUSNID-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 256.2, ALogP 4.22, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): Cc1cccc(C)c1C(=O)N1[C@@H]2CC[C@H]1C[C@H](N1CC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C1)C2
InChIKey: HLJVPZZJNNJNAJ-JUDWXZBOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 485.67, ALogP 4.95, HBA 3, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1
InChIKey: JMJZSLIIHVSDBK-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 459.63, ALogP 4.42, HBA 3, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CC[C@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1
InChIKey: JMJZSLIIHVSDBK-SANMLTNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 459.63, ALogP 4.42, HBA 3, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(C/C1=N/O)C2
InChIKey: VAPPWLUSZRLUPV-GCOLVZBTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 7991 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.47, ALogP 4.7, HBA 3, HBD 2, PSA 69.89, QED 0.54
Compound (SMILES): C=C(COc1ccccc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: XZGNUOPGNGGQQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.43, ALogP 4.19, HBA 4, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): C=C(COc1ccc(Cl)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: ZKNQDYRFJZKRHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 378.88, ALogP 4.84, HBA 4, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): C=C(COc1ccc(Cl)c(Cl)c1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JSZSRNPZWFJABY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.32, ALogP 5.49, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: DJUPXYNUVHVDBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.43, ALogP 5.2, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): C=C(COc1ccc(Cl)c(C(F)(F)F)c1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JXSPMVWKKYADDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 446.87, ALogP 5.86, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): CN(C(=O)c1ccccc1)C(C(=O)NC1CCCC1)c1ccccc1F
InChIKey: BWLHARFSGUIYFJ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 3.7, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)C(C)C(=O)NC2CCCC2)c(OC)c1
InChIKey: QWXDWEPEAHOPQE-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 3.8, HBA 4, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): COc1ccc(N(C(C)=O)C(C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1
InChIKey: XYAZHOGSJDVHKT-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.48, ALogP 4, HBA 4, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)C(C(=O)O)c2ccccc2F)c(OC)c1
InChIKey: TZZJPGZBPAUZGE-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.41, ALogP 4.32, HBA 4, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): N#Cc1ccc(CN(Cc2ccc(C#N)cc2)c2ccc3[nH]c(-c4ccc(NC(=O)CNC(=N)N)cc4)cc3c2)cc1
InChIKey: OOCSVEBUGAMMNR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 552.64, ALogP 5.21, HBA 5, HBD 5, PSA 157.61, QED 0.12
Compound (SMILES): Fc1cccc(CNc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIKey: VCWXJYNTVAUYKL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 311.32, ALogP 3.42, HBA 5, HBD 1, PSA 60.18, QED 0.8
Compound (SMILES): Fc1cccc(COc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIKey: DFSAOYFIWPLXTH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.3, ALogP 3.39, HBA 5, HBD 0, PSA 57.38, QED 0.74
Compound (SMILES): Fc1cccc(SCc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIKey: JRIYUDDXWUVJRF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 328.37, ALogP 4.1, HBA 5, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc4occc4c3)o2)cc1C(F)(F)F
InChIKey: GSCRXPVBGZXVSF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 406.39, ALogP 5.8, HBA 6, HBD 0, PSA 61.29, QED 0.39
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc4ncsc4c3)o2)cc1C(F)(F)F
InChIKey: UTBCIKFSECWBOH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 423.44, ALogP 5.67, HBA 7, HBD 0, PSA 61.04, QED 0.39
Compound (SMILES): Oc1nc(S)nc(SCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1
InChIKey: RGHGLIUDJMATHB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.56, ALogP 5.43, HBA 6, HBD 2, PSA 58.9, QED 0.3
Compound (SMILES): CCOC(=O)Nc1ccc(N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: AOZKEZHBLWREJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 355.44, ALogP 3.59, HBA 5, HBD 1, PSA 54.04, QED 0.89
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)Nc2ccc(O)c(c2)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O
InChIKey: FOTHSRVGKSQOSD-XJQIMXLASA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human recombinant Hsp90alpha N-terminal domain by isothermal titration calorimetry
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 516.64, ALogP 3.85, HBA 7, HBD 4, PSA 140.34, QED 0.35
Compound (SMILES): CCc1cc(Oc2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)ccc1Cl
InChIKey: KCELZBJBUMZXEK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated transfer of [3H]cholesteryl ester from HDL donar particles to LDL acceptor particles
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 591.95, ALogP 8.35, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): Nc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: UBSWRMISRNGXSU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 255.21, ALogP 4.09, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): OCc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: YQMBAPLAQJIRMX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 270.22, ALogP 4, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): NCc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: SPCMUXQDADVRHC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 269.24, ALogP 3.97, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): O=Cc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: MWATZMKGJMOGFX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 268.21, ALogP 4.32, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: ZJXJEZKPAWHQKX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.24, ALogP 4.71, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: IWQCEBRUBFXHBJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.24, ALogP 4.3, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: UEPKMFLFRNDVAW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.28, ALogP 3.16, HBA 2, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCC(N(Cc3ccccc3)C(=O)C3CCC3)CC2)CC1
InChIKey: UXSBXUFFROKBKD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.69, ALogP 5.2, HBA 3, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)C(=O)C3CC3)CC2)CC1
InChIKey: PGPNVHBTNHPQAH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.69, ALogP 5.2, HBA 3, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CC(N(Cc3ccccc3)C(=O)C3CC3)C2)CC1
InChIKey: BHFXEBKFOZSPDF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 445.61, ALogP 4.03, HBA 3, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): C=C(COc1ccc(OC)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: DRVFLYFIXCWZCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 374.46, ALogP 4.19, HBA 5, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): C=C(COc1ccc(N(C)C)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: MFGAWLBHRBQWRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 387.5, ALogP 4.25, HBA 5, HBD 1, PSA 59, QED 0.49
Compound (SMILES): C=C(COc1ccc(Cl)cc1Cl)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: OLGNBQZBFBUDQJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 413.32, ALogP 5.49, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): C=C(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: ZNGHNRMWUHQCML-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 428.43, ALogP 5.08, HBA 5, HBD 1, PSA 64.99, QED 0.42
Compound (SMILES): C=C(CNc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: DPQDGSUFUHSSRM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 411.45, ALogP 5.24, HBA 4, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1
InChIKey: YOEOOUFATDSPPW-BPNWFJGMSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 466.51, ALogP 3.73, HBA 5, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)C(C(=O)NC[C@H](C)O)c2ccccc2F)c(OC)c1
InChIKey: YOEOOUFATDSPPW-KEJDIYNNSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 466.51, ALogP 3.73, HBA 5, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): COc1ccc(N(C(=O)c2occc2C)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1
InChIKey: ZOZNPPIZIQFCCS-XESZBRCGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.5, ALogP 3.63, HBA 6, HBD 2, PSA 101.24, QED 0.5
Compound (SMILES): COc1ccc(N(C(=O)c2ccoc2C)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1
InChIKey: NQPGFLNTBXFRQJ-NKTHEXPSSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 470.5, ALogP 3.63, HBA 6, HBD 2, PSA 101.24, QED 0.5
Compound (SMILES): C#C[C@@]1(OCP(=O)(O)O)C=C[C@H](n2cnc3c(N)ncnc32)C1
InChIKey: SYAVYESKXTZRRV-TVQRCGJNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition on HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.26, ALogP 0.43, HBA 7, HBD 3, PSA 136.38, QED 0.42
Compound (SMILES): C=C[C@@]1(OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C[C@H](n2cnc3c(N)ncnc32)C1
InChIKey: WASQUMJPDUOPMD-TVQRCGJNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition on HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 497.23, ALogP 1.22, HBA 11, HBD 5, PSA 229.44, QED 0.24
Compound (SMILES): Clc1ccc2c(NCCNC3CCCCC3)ccnc2c1
InChIKey: IUBMTYVIPGXROV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 303.84, ALogP 4.22, HBA 3, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc4[nH]ncc4c3)o2)cc1C(F)(F)F
InChIKey: DINKVMYYWYPQFX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.39, ALogP 4.93, HBA 6, HBD 1, PSA 76.83, QED 0.47
Compound (SMILES): COc1ccc(CSc2nnc(C3=CC=C4NC=CN4C3)o2)cc1C(F)(F)F
InChIKey: SHDABICSYCNXED-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 408.4, ALogP 4, HBA 7, HBD 1, PSA 63.42, QED 0.75
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc4ncccc4c3)o2)cc1C(F)(F)F
InChIKey: NLWJVZZIESQUMA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.41, ALogP 5.6, HBA 6, HBD 0, PSA 61.04, QED 0.39
Compound (SMILES): COc1ccc(-c2coc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc23)cc1
InChIKey: YBHZMJKEPSRRRC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 512.51, ALogP 7.48, HBA 7, HBD 0, PSA 70.52, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1cc(N=C=S)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@@H](CO)C(N)=O
InChIKey: BOXDPFQXOFHDNU-ZYADHFCISA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 1016.98
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCNC(=O)c1cc(N=C=S)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@@H](CO)C(N)=O
InChIKey: ORADFKAIUIEHBW-ZQWQDMLBSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1088.06
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCCNC(=O)c1cc(N=C=S)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@@H](CO)C(N)=O
InChIKey: NWIJMXYPSSMJQE-GTKRZRNESA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1102.09
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCCCNC(=O)c1cc(N=C=S)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@@H](CO)C(N)=O
InChIKey: ABQJFPRHGZYVBQ-YKKXUYLKSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1116.11
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCCCCNC(=O)c1cc(N=C=S)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@@H](CO)C(N)=O
InChIKey: MPJFYPQYDWZFQZ-MFDNGWNGSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1130.14
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)c1cc(N=C=S)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@@H](CO)C(N)=O
InChIKey: XYEOECCUZVKGGM-ZSDKEGLESA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1201.22
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCNC(=O)c1cc(N=C=S)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@@H](CO)C(N)=O
InChIKey: FDVWGOJMJNBYSG-JOJPGPFDSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1215.25
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCCNC(=O)c1cc(N=C=S)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@@H](CO)C(N)=O
InChIKey: URTRJGRHTFNKSB-JAUPIYOJSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1229.27
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CC(O)CNC(=O)c1cc(N=C=S)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@@H](CO)C(N)=O
InChIKey: FHICBLPUIPJTTK-MOLMJWCVSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1118.09
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](O)CCNC(=O)c1cc(N=C=S)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@@H](CO)C(N)=O
InChIKey: UANPHQUHHUDSSP-GOXAKLKVSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1118.09
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)C1CN(C(=O)c2cc(N=C=S)ccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)C1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: ZWJHLQNZUQIWHF-GTKRZRNESA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1100.07
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)C1CN(C(=O)c2cc(N=C=S)ccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)CCN1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: LKUIHMPSCAIBTM-CWECYRTLSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1129.11
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H]1CC[C@H](CNC(=O)c2cc(N=C=S)ccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)CC1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: DGMFAUVGBOOYIK-AOUZVPLVSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1156.18
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(NC(=O)c2cc(N=C=S)ccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: WLIHNTZCBCTYKA-IWWWZYECSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1136.1
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1cccc(CNC(=O)c2cc(N=C=S)ccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: IOOXYYMRWXKWPZ-MXGQMUSSSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1150.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)Cc1cccc(NC(=O)c2cc(N=C=S)ccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: BKWWCBCIIUQHEJ-MXGQMUSSSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1150.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)C1CCN(C(=O)c2cc(N=C=S)ccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)CC1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: JTYGTFJLGGSWQA-MFDNGWNGSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1128.12
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H]1CC[C@H](NC(=O)c2cc(N=C=S)ccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)CC1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: WSULUHFQDVHJDK-VPGSQPSVSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 1142.15
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H]1CC[C@@H](NC(=O)c2cc(N=C=S)ccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)CC1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: WSULUHFQDVHJDK-BCDTWIHSSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1142.15
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(CNC(=O)c2cc(N=C=S)ccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: SCLJLQUVKYSNDL-MXGQMUSSSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Binding affinity to Shc Src homology 2 domain by fluorescence anisotropy
Measurement: Kd = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 1150.13
Compound (SMILES): C=CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN(CC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: BEMPOHWMDCORPN-FWEHEUNISA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 767.77, ALogP -1.72, HBA 10, HBD 9, PSA 295.89, QED 0.04
Compound (SMILES): C=CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)N(CC=C)C(C)=O
InChIKey: VEFFDPBMQFXAKU-FWEHEUNISA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 767.77, ALogP -1.72, HBA 10, HBD 9, PSA 295.89, QED 0.04
Compound (SMILES): C=CCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(CCC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: QVDXRXDUYQABRN-DZUOILHNSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 795.83, ALogP -0.94, HBA 10, HBD 9, PSA 295.89, QED 0.03