lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIKey: LPLRXKMTJHBGBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 547.64, ALogP 4.35, HBA 7, HBD 1, PSA 97.19, QED 0.33
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3cc(C)cs3)CC2)nc1
InChIKey: FKKTTZAYOLFUGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.49, ALogP 3.49, HBA 4, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3cc4sccc4s3)CC2)nc1
InChIKey: CDEMNZGJOJSDDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.55, ALogP 4.4, HBA 5, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3cc4ccsc4s3)CC2)nc1
InChIKey: FSBIKRUOLRGEQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 403.55, ALogP 4.4, HBA 5, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(C#N)cc32)CC1
InChIKey: PSBWDCHOGUBLQH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 335.48, ALogP 3.55, HBA 4, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(CN)cc32)CC1
InChIKey: JTFHPPAFIYXSHF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 339.51, ALogP 3.14, HBA 4, HBD 1, PSA 32.5, QED 0.91
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1
InChIKey: GFGAIHIKZGAJDW-IRXDYDNUSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.59, ALogP 4.55, HBA 6, HBD 1, PSA 88.6, QED 0.63
Compound (SMILES): C=C(C)c1cnc(C(=O)[C@@H]2CCCN2C(=O)CCc2ccc(-c3ccccc3)cc2)[nH]1
InChIKey: JUIMHHAPATYLIO-QHCPKHFHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 413.52, ALogP 4.92, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CC(C)(N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: SMYDOLKSTUVUCN-UIOOFZCWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 564.52, ALogP 5.67, HBA 4, HBD 3, PSA 104.11, QED 0.27
Compound (SMILES): CC(C)(N)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: ZBQBMPLXVMLWPH-PMACEKPBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 522.86, ALogP 4.65, HBA 4, HBD 3, PSA 104.11, QED 0.44
Compound (SMILES): COc1cc(N2CCC(N)CC2)ccc1-n1c(=O)ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c21
InChIKey: QAOOMJVBKOZMOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 527.63, ALogP 5.69, HBA 7, HBD 1, PSA 86.27, QED 0.3
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(C)s3)CC2)nc1
InChIKey: ZZDRHLBYZSFGIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 361.49, ALogP 3.49, HBA 4, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3sccc3C)CC2)nc1
InChIKey: HRRFFOWQQLRRFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.49, ALogP 3.49, HBA 4, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3sc4sccc4c3Cl)CC2)nc1
InChIKey: ZAZVVXMVLIGNNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 437.99, ALogP 5.05, HBA 5, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): Cc1ccc(CN(C)CC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: PLUVRVQOBSVXAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 407.89, ALogP 4.26, HBA 3, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(Cc4nnn(C)n4)cc32)CC1
InChIKey: HMSQOZVGOAWQNS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prozosin from alpha-1b receptor in rat cerebral cortex
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 406.56, ALogP 2.8, HBA 7, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(Cc4nnnn4C)cc32)CC1
InChIKey: AKYWUMKVNYAANP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prozosin from alpha-1b receptor in rat cerebral cortex
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 406.56, ALogP 2.8, HBA 7, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N1CCCC1C(=O)c1nc2ccccc2o1
InChIKey: WNHLSUXSXXFTRC-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.44, ALogP 2.7, HBA 5, HBD 1, PSA 92.51, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1
InChIKey: MRIHQCJVQYWBME-VMPREFPWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 550.66, ALogP 5.83, HBA 5, HBD 2, PSA 104.39, QED 0.26
Compound (SMILES): COc1ccc(C[C@H](NC(=O)C(C)(C)N)C(=O)N2CC[C@H]2c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIKey: QKKNJLFVWMLFBP-PMACEKPBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 504.42, ALogP 3.62, HBA 5, HBD 3, PSA 113.34, QED 0.46
Compound (SMILES): CC(C)(O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1nc2cc(F)c(F)cc2[nH]1
InChIKey: TVPQLVOQCVJQLE-UIOOFZCWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 532.59, ALogP 4.67, HBA 4, HBD 3, PSA 98.32, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2)CC1
InChIKey: MLRYKMPLYNACRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 511.63, ALogP 5.5, HBA 6, HBD 0, PSA 54.26, QED 0.29
Compound (SMILES): CN(C)CCn1c(=O)ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c21
InChIKey: HSXZNRREUGFJPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 394.48, ALogP 4.33, HBA 5, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)s3)CC2)nc1
InChIKey: DLTUMAZKHXVMLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 381.9, ALogP 3.84, HBA 4, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3sccc3Cl)CC2)nc1
InChIKey: FMKUYLZZPSOIIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.9, ALogP 3.84, HBA 4, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): CC(=O)NCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: YBCFDDCJLZVHPZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 381.55, ALogP 3.32, HBA 4, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(C)C(=O)NCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: SHVCHMGRIYXVAY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 409.6, ALogP 3.95, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC(C)(CN)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: DPWJKFPPNOLGJR-SVBPBHIXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 578.54, ALogP 5.91, HBA 4, HBD 3, PSA 104.11, QED 0.24
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccccc3)CC2)nc1
InChIKey: KYCJXNFLSINWAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.43, ALogP 3.12, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CSc1ccc(C(=O)N2CCC(F)(CNCc3ccc(C)cn3)CC2)s1
InChIKey: QQMJVTGJTVLFCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 393.55, ALogP 3.91, HBA 5, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): Cc1ccc(CNCC2(O)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: BMRVQIPUGJZZJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 391.87, ALogP 2.94, HBA 4, HBD 2, PSA 65.46, QED 0.82
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(CNC(=O)C(C)(C)C)cc32)CC1
InChIKey: CKLAPTDGXNWXQT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 423.63, ALogP 4.34, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(c1ncc(-c2cccc(Br)c2)[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: GQLMGHUACANXNT-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 528.45, ALogP 6.31, HBA 3, HBD 1, PSA 66.06, QED 0.29
Compound (SMILES): CC(C)(N)CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: NFZXJAAYRGGEQS-SVBPBHIXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 578.54, ALogP 6.06, HBA 4, HBD 3, PSA 104.11, QED 0.24
Compound (SMILES): COc1cscc1C(=O)N1CCC(F)(CNCc2ccc(C)cn2)CC1
InChIKey: DIFUMFTVPWYGTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 377.49, ALogP 3.19, HBA 5, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): NCc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: PBYSLXLVOFLVAY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 435.55, ALogP 3.43, HBA 4, HBD 2, PSA 66.53, QED 0.62
Compound (SMILES): CC(=O)NCc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: YBCFDDCJLZVHPZ-HXUWFJFHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 381.55, ALogP 3.32, HBA 4, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(=O)NCc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: YBCFDDCJLZVHPZ-FQEVSTJZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 381.55, ALogP 3.32, HBA 4, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1
InChIKey: MIVOXLZNBQXALA-NSOVKSMOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 568.7, ALogP 5.4, HBA 6, HBD 2, PSA 104.39, QED 0.26
Compound (SMILES): Cc1cccc(-c2cnc(C(=O)[C@@H]3CCCN3C(=O)CCc3ccc(-c4ccccc4)cc3)[nH]2)c1
InChIKey: OHTAARMEESTGBR-MHZLTWQESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 463.58, ALogP 5.86, HBA 3, HBD 1, PSA 66.06, QED 0.35
Compound (SMILES): CC(C)(N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1ncc(C(C)(C)C)[nH]1
InChIKey: YBTFCKFWPYUXAL-ZEQRLZLVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.68, ALogP 4.5, HBA 4, HBD 3, PSA 104.11, QED 0.44
Compound (SMILES): CC(C)(O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1ncc(C(C)(C)C)[nH]1
InChIKey: GTLXMWPFDVGKTH-ZEQRLZLVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.66, ALogP 4.54, HBA 4, HBD 3, PSA 98.32, QED 0.44
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc4ccccc4c3)CC2)nc1
InChIKey: CPRVJEKTQFCPFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.49, ALogP 4.28, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): COc1c(C(=O)N2CCC(F)(CNCc3ccc(C)cn3)CC2)csc1Br
InChIKey: BZHWAYGIHIWUCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 456.38, ALogP 3.96, HBA 5, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): Cc1ccc(CNCC2(O)CC3CCC(C2)N3C(=O)c2ccsc2)nc1
InChIKey: BDVXLXLWIPWOCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 371.51, ALogP 2.74, HBA 5, HBD 2, PSA 65.46, QED 0.85
Compound (SMILES): CC(=O)NCc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: KEEXCUUQRQNRNF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 477.58, ALogP 3.61, HBA 4, HBD 2, PSA 69.61, QED 0.55
Compound (SMILES): Cn1nnc(Cc2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: FGHKCRNDQSRICR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 502.6, ALogP 3.09, HBA 7, HBD 1, PSA 84.11, QED 0.42
Compound (SMILES): CC(C)C(=O)NCc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: SHVCHMGRIYXVAY-OAQYLSRUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 409.6, ALogP 3.95, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC(C)C(=O)NCc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: SHVCHMGRIYXVAY-NRFANRHFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 409.6, ALogP 3.95, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C(c1ncc(-c2cccc(Cl)c2)[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: YRBNWLFNESEAEN-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 484, ALogP 6.2, HBA 3, HBD 1, PSA 66.06, QED 0.32
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: PHUWAMRFIHBBMJ-OALGXETFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 578.54, ALogP 6.23, HBA 4, HBD 3, PSA 104.11, QED 0.24
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)C(C)(C)N)C(=O)N1CC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: LBNJAJROELGZBG-MRFFXTKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 488.42, ALogP 4.17, HBA 4, HBD 3, PSA 104.11, QED 0.48
Compound (SMILES): COc1c(C(=O)N2CCC(F)(CNCc3ccc(C)cn3)CC2)csc1Cl
InChIKey: JJDBHPJMKRFOPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.93, ALogP 3.85, HBA 5, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): Cc1ccc(CNCC2(O)CC3CCC(C2)N3C(=O)c2ccc(F)c(Cl)c2)nc1
InChIKey: ASYCJYGZZPSMOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.91, ALogP 3.47, HBA 4, HBD 2, PSA 65.46, QED 0.78
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cncnc4)cc23)CC1
InChIKey: WAWSGWZTHJAPIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 60 mins by scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.47, ALogP 5.04, HBA 4, HBD 0, PSA 33.95, QED 0.49
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)C(C)(C)N)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: BRJWVZQAVMCCBY-WVFSVQOHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.45, ALogP 4.56, HBA 4, HBD 3, PSA 104.11, QED 0.46
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](NC(=O)C(C)(C)O)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: SGBMSKHAEMUDTC-WKMTVDICSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 597.52, ALogP 6.4, HBA 4, HBD 3, PSA 98.32, QED 0.23
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)nc1
InChIKey: OGZIKQIPNDNKTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.55, ALogP 4.03, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)C34CCCC(CCC3)C4)CC2)nc1
InChIKey: FCIDDIZCYAQZIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 387.54, ALogP 4.17, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4nnn(C)n4)cc32)CC1
InChIKey: VYGJNGJRTPHPPA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 392.53, ALogP 2.87, HBA 7, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4nnnn4C)cc32)CC1
InChIKey: NHCPMAKOQMYGRA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 392.53, ALogP 2.87, HBA 7, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1
InChIKey: JBNAKVNFRIRXKX-SVBPBHIXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 538.65, ALogP 5.54, HBA 5, HBD 2, PSA 104.39, QED 0.3
Compound (SMILES): O=C(c1ncc(-c2ccco2)[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: JGVHGBFUSQIZIW-QHCPKHFHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 439.51, ALogP 5.14, HBA 4, HBD 1, PSA 79.2, QED 0.4
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)C(C)(C)O)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: CGMWWRBYQTVZEX-WVFSVQOHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 503.43, ALogP 4.59, HBA 4, HBD 3, PSA 98.32, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc(C[C@H](NC(=O)C(C)(C)N)C(=O)N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)ccc1=O
InChIKey: VHXSUBQZTPVJFL-DQEYMECFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 595.53, ALogP 4.36, HBA 6, HBD 3, PSA 126.11, QED 0.29
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)C34CC5CC(CC3C5)C4)CC2)nc1
InChIKey: IJTCNSQAGSIBJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 385.53, ALogP 3.64, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)C34CC5CC(CC(Cl)(C5)C3)C4)CC2)nc1
InChIKey: YZSFZFBVRUOMIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 434, ALogP 4.39, HBA 3, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21
InChIKey: YHIZWEDKQCYPIV-HZPDHXFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 316.44, ALogP 4.75, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccnn4C)cc32)CC1
InChIKey: AJESKKMIWNWSBT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 390.56, ALogP 4.08, HBA 5, HBD 0, PSA 24.3, QED 0.66
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccn(C)n4)cc32)CC1
InChIKey: WASDQAJQWQDOQW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 390.56, ALogP 4.08, HBA 5, HBD 0, PSA 24.3, QED 0.66
Compound (SMILES): CC1C(C#N)=C(N)OC2=C1C(=O)CC(c1cccc3ccccc13)C2
InChIKey: XZQMHUGTNOOYFX-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells by [3H]D-Asp uptake assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 330.39, ALogP 3.9, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): CC(C)(C)CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1
InChIKey: OYHLEPRPXMBMDC-NSOVKSMOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 536.68, ALogP 5.57, HBA 4, HBD 2, PSA 95.16, QED 0.29
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1
InChIKey: ISTZLLUQEQDPQL-URXFXBBRSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 438.53, ALogP 3.97, HBA 4, HBD 2, PSA 92.08, QED 0.45
Compound (SMILES): CC(C)(N)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1)C(C)(C)c1ccccc1
InChIKey: WDGSYZWWICDLPA-LEWJYISDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 516.47, ALogP 4.73, HBA 4, HBD 3, PSA 104.11, QED 0.44
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3csc4ccccc34)CC2)nc1
InChIKey: TXTILBTZVJQWSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.52, ALogP 4.34, HBA 4, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3cc4ccccc4s3)CC2)nc1
InChIKey: XXWBDKZIZYLZPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.52, ALogP 4.34, HBA 4, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCCC1
InChIKey: ILUXBVCBNGUPEC-WLEBJDBUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 396.57, ALogP 6.57, HBA 3, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCCC1
InChIKey: OGEWEAZPOMIFJZ-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 398.59, ALogP 6.8, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2cnc3ccccc3n2)cc1
InChIKey: QFBDAQGHWLXDQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.3, ALogP 3.19, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2ccccc2n1
InChIKey: KKYVULXSLKOYID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.3, ALogP 2.56, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(NNc1ccccc1)c1cnc2ccccc2n1
InChIKey: OJWWDCJPWGQICF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 264.29, ALogP 2.39, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): Cc1cc(N[C@H](CCCCN)C(=O)NO)cc(C)c1F
InChIKey: PPILARRFYWPQLF-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 283.35, ALogP 1.86, HBA 4, HBD 4, PSA 87.38, QED 0.35
Compound (SMILES): NCc1[nH]c(-c2ccncc2)cc1C(N)=O
InChIKey: SMMSOYXYIODFKL-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 216.24, ALogP 0.63, HBA 3, HBD 3, PSA 97.79, QED 0.7
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1C1CCCCC1
InChIKey: ZZCLFJWJKFXWPD-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 269.35, ALogP 3.22, HBA 2, HBD 2, PSA 71.77, QED 0.9
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1-c1ccccc1
InChIKey: YWWBPTREUNINAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 263.3, ALogP 2.84, HBA 2, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CCCC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: JYQBFIUGGKNLDH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 256.28, ALogP 3.84, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: XJCSIGHRPMXCCH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 558.64, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#CC#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: PRAPAJSGMGWZLK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 582.66, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CCC(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): NC(=S)NN=C1c2cc(Br)ccc2-c2ccc(Br)cc21
InChIKey: UEANXDHFIYOFTD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.12, ALogP 3.78, HBA 2, HBD 2, PSA 50.41, QED 0.47
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(=O)NCC(C)c3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(C(=O)NCC(C)c3ccccc3)c2C1=O
InChIKey: BBLHWQAOYOUAEN-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 728.75, ALogP 5.67, HBA 10, HBD 6, PSA 207.4, QED 0.12
Compound (SMILES): CCc1ccc(CCNC(=O)c2c(O)c(O)cc3c2C(=O)C(C)=C(C2=C(C)C(=O)c4c(cc(O)c(O)c4C(=O)NCCc4ccc(CC)cc4)C2=O)C3=O)cc1
InChIKey: UVTWLAHKJHMFIG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 756.81, ALogP 5.67, HBA 10, HBD 6, PSA 207.4, QED 0.1
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(=O)Cc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(C(=O)Cc3ccccc3)c2C1=O
InChIKey: OHKXGNXMEYEFDZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 642.62, ALogP 5.45, HBA 10, HBD 4, PSA 183.34, QED 0.15
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CC3CCCC3)C2=O)C(=O)c2cc(O)c(O)c(CC3CCCC3)c2C1=O
InChIKey: HOTDRIDPCXQAET-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 570.64, ALogP 6.07, HBA 8, HBD 4, PSA 149.2, QED 0.32
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCC3CCCCC3)C2=O)C(=O)c2cc(O)c(O)c(CCC3CCCCC3)c2C1=O
InChIKey: CNRDVELNWXCONS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 626.75, ALogP 7.63, HBA 8, HBD 4, PSA 149.2, QED 0.23
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccccc3)c2C1=O
InChIKey: IVBKZDLBSIWCDU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 614.65, ALogP 6.17, HBA 8, HBD 4, PSA 149.2, QED 0.18
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccc(C)cc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccc(C)cc3)c2C1=O
InChIKey: KPHBSOQOTONLSS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 642.7, ALogP 6.79, HBA 8, HBD 4, PSA 149.2, QED 0.16
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCCc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCCc3ccccc3)c2C1=O
InChIKey: UHLVJEYCYRBSHE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 642.7, ALogP 6.95, HBA 8, HBD 4, PSA 149.2, QED 0.14
Compound (SMILES): NC(=O)c1sc2nc(-c3cccnc3)ccc2c1N
InChIKey: RJLFGYICIMYMGX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.32, ALogP 2.04, HBA 5, HBD 2, PSA 94.89, QED 0.74
Compound (SMILES): NC(=O)c1sc2nc(-c3ccco3)ccc2c1N
InChIKey: AUWNCJRMQWENSU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.29, ALogP 2.24, HBA 5, HBD 2, PSA 95.14, QED 0.74
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cnc2ccccc2n1
InChIKey: MJPHPKRCPGVEBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.72, ALogP 3.54, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCNC(=O)c1cnc2ccccc2n1
InChIKey: MEROPJOHUSSDOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 215.26, ALogP 1.77, HBA 3, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): CCCCNC(=O)c1cnc2ccccc2n1
InChIKey: QYXJJXRZSITNEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 229.28, ALogP 2.16, HBA 3, HBD 1, PSA 54.88, QED 0.82
Compound (SMILES): O=C(c1cnc2ccccc2n1)N1CCCC1
InChIKey: FDCPAQAXVQGRNP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 2004000 nM (pChEMBL 2.700000047683716)
Descriptors: MW 227.27, ALogP 1.87, HBA 3, HBD 0, PSA 46.09, QED 0.75
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1-c1ccncc1
InChIKey: PYGUOFVLSDECJL-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 264.29, ALogP 2.24, HBA 3, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1C1CCNCC1
InChIKey: ABPJTLKETVVXMH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 270.34, ALogP 1.64, HBA 3, HBD 3, PSA 83.8, QED 0.79
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1Br
InChIKey: OCVVPWSQNQOFPV-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 266.1, ALogP 1.94, HBA 2, HBD 2, PSA 71.77, QED 0.87
Compound (SMILES): NC(=O)c1c[nH]c(-c2ccncc2)c1
InChIKey: OXICPNWEGVWEMI-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 187.2, ALogP 1.18, HBA 2, HBD 2, PSA 71.77, QED 0.74
Compound (SMILES): CC(C)COc1cc2c(cn1)[nH]c1ccccc12
InChIKey: KWHWSXISOMCUPZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 3.75, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CC/C=C/C=C/Oc1cc2c(cn1)[nH]c1ccccc12
InChIKey: PUUXLLSHSWLAML-YZQQHVNFSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 264.33, ALogP 4.57, HBA 2, HBD 1, PSA 37.91, QED 0.55
Compound (SMILES): CCCCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: UKUDNNUJALQAMV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 571.63, ALogP 5.9, HBA 7, HBD 2, PSA 124.29, QED 0.2
Compound (SMILES): Br.CC(=N)NC(c1ccccc1)C(C)C
InChIKey: IPZURMCERXIJGV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 190.29, ALogP 2.97, HBA 1, HBD 2, PSA 35.88, QED 0.56
Compound (SMILES): Br.CC(=N)NC(c1ccccc1)c1ccccc1
InChIKey: SCBRUNBFSUXITM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat brain nNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 224.31, ALogP 3.36, HBA 1, HBD 2, PSA 35.88, QED 0.61
Compound (SMILES): COc1cccc(CNC(C)=N)c1.Cl
InChIKey: KAHXLIVOQBJXSB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 178.24, ALogP 1.78, HBA 2, HBD 2, PSA 45.11, QED 0.55
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccccc3)c2C1=O
InChIKey: IEJPMWKHSOLTHK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 586.6, ALogP 5.78, HBA 8, HBD 4, PSA 149.2, QED 0.22
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccc(Cl)cc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccc(Cl)cc3)c2C1=O
InChIKey: GKDOLFRTQJYSLY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 655.49, ALogP 7.09, HBA 8, HBD 4, PSA 149.2, QED 0.17
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(NC2CCCC2)n1
InChIKey: YMRCYWPBGGJWQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 243.31, ALogP 2.53, HBA 4, HBD 2, PSA 66.49, QED 0.87